Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_n-hexane.com Output=isavuconazole_2113413_APFD_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127350.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= 127352. 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 3-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 2.2041 5.3191 7.7714 F -0.04644 7.40165 1.27888 F 3.01642 10.14598 4.86345 O 2.70199 5.90655 5.08713 H 1.74337 5.75939 5.06788 N 4.76251 6.21432 1.51164 N 4.76268 8.21786 2.56959 N 4.67776 7.20584 3.46216 N 1.89283 7.69903 8.79185 N -0.12244 9.18283 15.96934 C 4.81533 7.56981 1.42158 C 4.66477 6.02384 2.81038 C 4.42634 7.48083 4.84904 C 2.92748 7.30053 5.18577 C 2.07358 8.09293 4.13631 C 1.3309 7.38988 3.18405 C 0.66322 8.0892 2.18616 C 0.65608 9.49084 2.16142 C 1.43236 10.13181 3.09097 C 2.15651 9.48332 4.04586 C 2.57322 7.82466 6.51529 C 2.21554 7.09817 7.64194 C 1.7626 5.47781 9.40622 C 1.65073 6.81647 9.77794 C 1.27884 7.30201 11.1144 C 1.20834 6.44174 12.21871 C 0.84794 6.92139 13.46874 C 0.5532 8.28176 13.63408 C 0.62769 9.15165 12.53719 C 0.98859 8.66243 11.2913 C 0.18073 8.77983 14.92193 H 4.90297 8.0956 0.48058 H 4.58381 5.07654 3.32348 H 1.32629 6.30669 3.14588 H -0.00451 10.00805 1.46661 H 2.57773 8.90138 6.64518 H 1.58578 4.60171 10.01647 H 1.45026 5.38816 12.11182 H 0.79673 6.2532 14.32296 H 0.40057 10.20494 12.67144 H 1.05101 9.32578 10.43469 H 4.73592 8.50659 5.04235 H 5.00169 6.79391 5.47693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7838 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3414 estimate D2E/DX2 ! ! R4 R(3,20) 1.3591 estimate D2E/DX2 ! ! R5 R(4,5) 0.97 estimate D2E/DX2 ! ! R6 R(4,14) 1.4155 estimate D2E/DX2 ! ! R7 R(6,11) 1.3595 estimate D2E/DX2 ! ! R8 R(6,12) 1.3163 estimate D2E/DX2 ! ! R9 R(7,8) 1.3521 estimate D2E/DX2 ! ! R10 R(7,11) 1.3193 estimate D2E/DX2 ! ! R11 R(8,12) 1.3499 estimate D2E/DX2 ! ! R12 R(8,13) 1.4361 estimate D2E/DX2 ! ! R13 R(9,22) 1.337 estimate D2E/DX2 ! ! R14 R(9,24) 1.3453 estimate D2E/DX2 ! ! R15 R(10,31) 1.1625 estimate D2E/DX2 ! ! R16 R(11,32) 1.0815 estimate D2E/DX2 ! ! R17 R(12,33) 1.0804 estimate D2E/DX2 ! ! R18 R(13,14) 1.5468 estimate D2E/DX2 ! ! R19 R(13,42) 1.0888 estimate D2E/DX2 ! ! R20 R(13,43) 1.0941 estimate D2E/DX2 ! ! R21 R(14,15) 1.5679 estimate D2E/DX2 ! ! R22 R(14,21) 1.4724 estimate D2E/DX2 ! ! R23 R(15,16) 1.3974 estimate D2E/DX2 ! ! R24 R(15,20) 1.3958 estimate D2E/DX2 ! ! R25 R(16,17) 1.3895 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.4019 estimate D2E/DX2 ! ! R28 R(18,19) 1.3702 estimate D2E/DX2 ! ! R29 R(18,35) 1.0893 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0845 estimate D2E/DX2 ! ! R33 R(23,24) 1.3938 estimate D2E/DX2 ! ! R34 R(23,37) 1.0822 estimate D2E/DX2 ! ! R35 R(24,25) 1.4698 estimate D2E/DX2 ! ! R36 R(25,26) 1.4016 estimate D2E/DX2 ! ! R37 R(25,30) 1.4022 estimate D2E/DX2 ! ! R38 R(26,27) 1.3865 estimate D2E/DX2 ! ! R39 R(26,38) 1.0863 estimate D2E/DX2 ! ! R40 R(27,28) 1.4017 estimate D2E/DX2 ! ! R41 R(27,39) 1.0857 estimate D2E/DX2 ! ! R42 R(28,29) 1.4019 estimate D2E/DX2 ! ! R43 R(28,31) 1.4302 estimate D2E/DX2 ! ! R44 R(29,30) 1.3863 estimate D2E/DX2 ! ! R45 R(29,40) 1.0858 estimate D2E/DX2 ! ! R46 R(30,41) 1.0852 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7597 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.9505 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2707 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0803 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7105 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.3456 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.2208 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.2735 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.5021 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0603 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4357 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4257 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9453 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6291 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9515 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5835 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.9945 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2863 estimate D2E/DX2 ! ! A19 A(14,13,43) 108.1466 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.8817 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.7135 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.3638 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0337 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.8513 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.845 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.0648 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.426 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.9605 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.2478 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.4451 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9428 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4007 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.8153 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8563 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.2203 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9268 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2789 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6521 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.6316 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.9671 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.721 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.2033 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.5085 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.4233 estimate D2E/DX2 ! ! A45 A(22,21,36) 115.0654 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.598 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.6478 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.6894 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5188 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5888 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8796 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.8435 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.6902 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4578 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7619 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1825 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0555 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7344 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4356 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8238 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.7836 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5756 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6401 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.9153 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9319 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.1525 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.8697 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6064 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.5238 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6397 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7865 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5737 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9068 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9624 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2578 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.8389 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2393 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.5574 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -165.9778 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.498 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3858 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2757 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7789 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8229 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.1775 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.8664 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -171.9911 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.3671 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1449 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1234 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8769 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.2271 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.7732 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.9292 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.7875 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.4532 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2649 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.0183 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.3527 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7015 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.526 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.9103 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.9094 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.3324 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.8535 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -168.5597 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5628 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2512 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -49.455 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.3844 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.5703 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 70.7235 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -6.0756 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.0801 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.8688 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.1356 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -128.8587 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.1368 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.7927 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.5649 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.1001 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.5423 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1585 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.199 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -174.6954 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -0.0645 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.5702 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.0607 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 1.5365 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 177.8133 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -171.4802 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.7966 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9727 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.7591 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.2062 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.5802 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.1564 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.0195 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6689 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.1552 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.3655 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.2583 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.3389 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.8315 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.2899 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.8603 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3396 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5101 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.7058 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6383 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -177.9819 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.9507 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -170.4893 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 9.4086 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 10.6257 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -169.4763 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.6399 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 1.2776 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.462 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -178.6205 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.6574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.307 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.4418 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.5937 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.1502 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8355 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 178.9469 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.7384 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1874 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9815 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.5008 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.3303 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.2071 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.8574 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9622 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0267 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1106 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9256 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8243 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.1395 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= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204095 5.319097 7.771397 2 9 0 -0.046436 7.401654 1.278884 3 9 0 3.016425 10.145982 4.863450 4 8 0 2.701989 5.906549 5.087127 5 1 0 1.743372 5.759394 5.067884 6 7 0 4.762514 6.214323 1.511641 7 7 0 4.762683 8.217856 2.569594 8 7 0 4.677759 7.205842 3.462163 9 7 0 1.892829 7.699031 8.791853 10 7 0 -0.122443 9.182826 15.969341 11 6 0 4.815334 7.569814 1.421583 12 6 0 4.664768 6.023843 2.810380 13 6 0 4.426338 7.480832 4.849040 14 6 0 2.927482 7.300530 5.185769 15 6 0 2.073583 8.092934 4.136315 16 6 0 1.330900 7.389882 3.184054 17 6 0 0.663216 8.089198 2.186158 18 6 0 0.656084 9.490836 2.161417 19 6 0 1.432357 10.131807 3.090970 20 6 0 2.156510 9.483318 4.045857 21 6 0 2.573223 7.824657 6.515292 22 6 0 2.215544 7.098167 7.641944 23 6 0 1.762598 5.477809 9.406216 24 6 0 1.650727 6.816469 9.777939 25 6 0 1.278841 7.302014 11.114399 26 6 0 1.208342 6.441743 12.218711 27 6 0 0.847937 6.921391 13.468737 28 6 0 0.553197 8.281761 13.634083 29 6 0 0.627690 9.151650 12.537187 30 6 0 0.988585 8.662425 11.291297 31 6 0 0.180727 8.779828 14.921929 32 1 0 4.902966 8.095604 0.480577 33 1 0 4.583806 5.076537 3.323475 34 1 0 1.326287 6.306691 3.145875 35 1 0 -0.004508 10.008052 1.466609 36 1 0 2.577725 8.901379 6.645183 37 1 0 1.585780 4.601706 10.016466 38 1 0 1.450258 5.388156 12.111822 39 1 0 0.796726 6.253202 14.322962 40 1 0 0.400566 10.204937 12.671442 41 1 0 1.051008 9.325781 10.434695 42 1 0 4.735923 8.506588 5.042348 43 1 0 5.001692 6.793906 5.476934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180157 0.000000 3 F 5.693404 5.455416 0.000000 4 O 2.792544 4.928681 4.256958 0.000000 5 H 2.777609 4.500772 4.572156 0.970037 0.000000 6 N 6.821399 4.958824 5.453567 4.138187 4.687115 7 N 6.481353 5.045765 3.468265 3.990811 4.626200 8 N 5.314915 5.207981 3.656236 2.869205 3.644335 9 N 2.608122 7.764914 4.762603 4.194368 4.201485 10 N 9.356680 14.798239 11.581061 11.710422 11.577690 11 C 7.225264 4.866770 4.660382 4.546305 5.100008 12 C 5.582407 5.141915 4.891233 3.008295 3.701461 13 C 4.260473 5.723460 3.015143 2.347005 3.195238 14 C 3.336890 4.911025 2.865030 1.415542 1.947078 15 C 4.574388 3.624536 2.373327 2.465607 2.534220 16 C 5.108262 2.350929 3.641079 2.775220 2.525359 17 C 6.422045 1.341443 4.115318 4.163673 3.859931 18 C 7.160420 2.374254 3.647110 5.058915 4.853185 19 C 6.757526 3.595027 2.377216 4.842459 4.808629 20 C 5.587723 4.103954 1.359057 3.764979 3.883662 21 C 2.826992 5.870393 2.883324 2.394864 2.654987 22 C 1.783810 6.759970 4.201264 2.860712 2.939565 23 C 1.700806 8.545602 6.633298 4.440811 4.347503 24 C 2.564089 8.686584 6.091222 4.892527 4.828106 25 C 3.995462 9.924900 7.083905 6.348282 6.257460 26 C 4.693662 11.053312 8.431513 7.305950 7.203207 27 C 6.071754 12.232051 9.441996 8.644004 8.527976 28 C 6.773030 12.401012 9.298753 9.127398 9.008808 29 C 6.315558 11.413427 8.098209 8.386703 8.279048 30 C 5.004498 10.144418 6.901470 7.001595 6.908557 31 C 8.197608 13.714359 10.539476 10.551579 10.424351 32 H 8.255238 5.061170 5.193521 5.554869 6.040223 33 H 5.050334 5.570068 5.525168 2.709359 3.402546 34 H 4.810545 2.563000 4.532856 2.412702 2.041473 35 H 8.161775 2.613486 4.547921 6.103737 5.837410 36 H 3.773685 6.158942 2.217221 3.378163 3.613321 37 H 2.436657 9.319291 7.703202 5.219858 5.084638 38 H 4.405942 11.119659 8.810714 7.154153 7.059801 39 H 6.765814 13.121655 10.467243 9.436675 9.316461 40 H 7.150845 11.740894 8.234739 9.016347 8.909550 41 H 4.947351 9.419953 5.964425 6.558458 6.480829 42 H 4.900812 6.185103 2.382497 3.301378 4.062399 43 H 3.907195 6.593677 3.943864 2.495593 3.442991 6 7 8 9 10 6 N 0.000000 7 N 2.265703 0.000000 8 N 2.189710 1.352059 0.000000 9 N 7.964982 6.871808 6.033628 0.000000 10 N 15.546701 14.295064 13.541784 7.601270 0.000000 11 C 1.359506 1.319341 2.077347 7.929604 15.447353 12 C 1.316267 2.209357 1.349856 6.802053 14.354610 13 C 3.585428 2.419133 1.436057 4.691700 12.134632 14 C 4.248106 3.324729 2.458303 3.772685 11.363560 15 C 4.201005 3.114720 2.832516 4.675667 12.084325 16 C 3.994356 3.583328 3.363433 5.644355 12.991937 17 C 4.557891 4.119370 4.304075 6.730482 13.848806 18 C 5.293441 4.318708 4.804894 6.978738 13.833284 19 C 5.378746 3.876353 4.385395 6.215344 13.006552 20 C 4.888746 3.251597 3.447360 5.077173 12.143039 21 C 5.694093 4.529556 3.759468 2.379380 9.924227 22 C 6.696928 5.785357 4.852285 1.336964 8.897052 23 C 8.477397 7.952847 6.842224 2.308296 7.768857 24 C 8.853106 7.975487 7.014525 1.345323 6.861285 25 C 10.272877 9.273059 8.373685 2.434918 5.391800 26 C 11.283847 10.435199 9.449753 3.713846 4.832365 27 C 12.601429 11.653213 10.718208 4.854870 3.508382 28 C 12.997933 11.838360 11.028942 5.057804 2.592651 29 C 12.136199 10.831576 10.126465 4.211675 3.513311 30 C 10.764637 9.513651 8.776501 2.827190 4.836248 31 C 14.401750 13.186748 12.410760 6.455792 1.162494 32 H 2.149893 2.097288 3.119655 8.848475 16.319884 33 H 2.146913 3.235463 2.135884 6.634907 14.104195 34 H 3.806167 3.974100 3.484376 5.842658 13.221658 35 H 6.092529 5.210325 5.810184 7.911426 14.526670 36 H 6.192481 4.674577 4.173321 2.554000 9.711336 37 H 9.220858 8.867083 7.700698 3.344754 7.703337 38 H 11.136311 10.489684 9.409429 4.069178 5.635012 39 H 13.411150 12.559074 11.572679 5.821085 3.483982 40 H 12.629044 11.181408 10.587718 4.853620 3.492046 41 H 10.152701 8.767203 8.140250 2.460469 5.659481 42 H 4.209641 2.489698 2.047513 4.774319 11.977487 43 H 4.014557 3.246134 2.081808 4.633893 11.918654 11 12 13 14 15 11 C 0.000000 12 C 2.083616 0.000000 13 C 3.450608 2.517102 0.000000 14 C 4.219668 3.207891 1.546759 0.000000 15 C 3.893664 3.571202 2.533397 1.567929 0.000000 16 C 3.908959 3.622205 3.515990 2.562015 1.397377 17 C 4.253753 4.546181 4.649961 3.840126 2.406712 18 C 4.640802 5.339545 5.047598 4.370743 2.804221 19 C 4.560175 5.234747 4.368341 3.826188 2.379269 20 C 4.197339 4.448115 3.131641 2.580380 1.395789 21 C 5.571165 4.619942 2.515680 1.472359 2.445638 22 C 6.758273 5.522398 3.582507 2.565268 3.646800 23 C 8.800571 7.226742 5.645836 4.742514 5.891303 24 C 8.967215 7.632796 5.695563 4.790871 5.799663 25 C 10.321297 9.058419 7.013803 6.153590 7.067590 26 C 11.439445 10.031860 8.108468 7.290763 8.294589 27 C 12.700182 11.356688 9.349711 8.548439 9.485190 28 C 12.954452 11.796430 9.634298 8.830292 9.620542 29 C 11.983122 10.985989 8.736645 7.922060 8.589886 30 C 10.641854 9.612616 7.397093 6.549164 7.259153 31 C 14.324910 13.205745 11.007983 10.223786 10.971973 32 H 1.081493 3.126806 4.437182 5.164640 4.622752 33 H 3.144396 1.080375 2.851803 3.340313 4.007565 34 H 4.091713 3.367197 3.726888 2.777176 2.174876 35 H 5.401658 6.283453 6.120464 5.455217 3.887605 36 H 5.836605 5.228927 2.943035 2.194296 2.683684 37 H 9.649440 7.964315 6.562044 5.693808 6.855859 38 H 11.417731 9.861744 8.123075 7.335501 8.444707 39 H 13.576754 12.147177 10.219411 9.440620 10.429897 40 H 12.369049 11.528465 9.209645 8.417612 8.950304 41 H 9.924201 9.060477 6.782052 5.930769 6.498859 42 H 3.740828 3.339276 1.088754 2.178441 2.842545 43 H 4.133114 2.795894 1.094144 2.154946 3.472543 16 17 18 19 20 16 C 0.000000 17 C 1.389475 0.000000 18 C 2.432112 1.401874 0.000000 19 C 2.745380 2.362734 1.370223 0.000000 20 C 2.409732 2.762603 2.408827 1.362624 0.000000 21 C 3.581835 4.739147 5.040615 4.283748 3.003817 22 C 4.554171 5.758252 6.180045 5.525189 4.315585 23 C 6.523625 7.756109 8.355589 7.851821 6.703187 24 C 6.626493 7.760809 8.133447 7.466907 6.342292 25 C 7.931003 8.983994 9.237676 8.509213 7.449341 26 C 9.085099 10.181522 10.523836 9.847965 8.771872 27 C 10.306670 11.344359 11.597170 10.878712 9.852233 28 C 10.516814 11.450073 11.536660 10.740243 9.795327 29 C 9.543554 10.405473 10.381351 9.530961 8.634233 30 C 8.213643 9.128965 9.173414 8.342744 7.384735 31 C 11.875713 12.763606 12.789142 11.973555 11.076442 32 H 4.535029 4.569959 4.775762 4.796395 4.709564 33 H 3.994046 5.073524 6.021911 5.961665 5.082649 34 H 1.083873 2.130270 3.399575 3.826980 3.404438 35 H 3.404078 2.155367 1.089336 2.172198 3.405564 36 H 3.977262 4.920151 4.913687 3.931698 2.696770 37 H 7.383816 8.621337 9.298910 8.863862 7.733307 38 H 9.150202 10.316679 10.792278 10.192071 9.073529 39 H 11.209489 12.275615 12.585914 11.899800 10.858248 40 H 9.939848 10.699837 10.537355 9.636150 8.832032 41 H 7.509849 8.349724 8.284343 7.397662 6.485692 42 H 4.036641 4.991891 5.090540 4.166865 2.932638 43 H 4.368890 5.597264 6.095112 5.438250 4.168450 21 22 23 24 25 21 C 0.000000 22 C 1.387468 0.000000 23 C 3.810807 2.437904 0.000000 24 C 3.537274 2.227296 1.393809 0.000000 25 C 4.806284 3.602348 2.545512 1.469755 0.000000 26 C 6.025308 4.732034 3.024318 2.508683 1.401621 27 C 7.221004 5.987747 4.407336 3.778554 2.423522 28 C 7.413949 6.330089 5.215329 4.268665 2.799155 29 C 6.466006 5.540891 4.958639 3.756744 2.422700 30 C 5.101290 4.155732 3.780794 2.477143 1.402234 31 C 8.792493 7.743813 6.620327 5.698799 4.229311 32 H 6.474481 7.713773 9.817423 9.932481 11.262426 33 H 4.667152 5.323986 6.717140 7.300029 8.750659 34 H 3.900262 4.651005 6.330030 6.659535 8.030585 35 H 6.074628 7.178497 9.310377 9.055618 10.101954 36 H 1.084538 2.091956 4.473094 3.875608 4.921276 37 H 4.860111 3.502467 1.082232 2.228517 2.931097 38 H 6.206346 4.846608 2.725050 2.743588 2.164969 39 H 8.159971 6.882079 5.070358 4.658736 3.409885 40 H 6.948694 6.184013 5.904453 4.627848 3.409210 41 H 4.464553 3.757375 4.046111 2.662262 2.146984 42 H 2.704046 3.885082 6.087488 5.899217 7.090290 43 H 2.835154 3.541534 5.259572 5.452350 6.774866 26 27 28 29 30 26 C 0.000000 27 C 1.386549 0.000000 28 C 2.412086 1.401719 0.000000 29 C 2.789656 2.427004 1.401940 0.000000 30 C 2.416572 2.791456 2.413113 1.386300 0.000000 31 C 3.718874 2.451678 1.430158 2.454592 3.721278 32 H 12.416493 13.657025 13.855319 12.835695 11.511530 33 H 9.611596 10.967522 11.525099 10.823580 9.448301 34 H 9.074608 10.352205 10.700518 9.837610 8.485955 35 H 11.392860 12.421965 12.301973 11.121636 9.966014 36 H 6.244136 7.312551 7.302559 6.211359 4.916181 37 H 2.894491 4.224160 5.262717 5.289042 4.297822 38 H 1.086275 2.134202 3.390420 3.875750 3.406940 39 H 2.152405 1.085725 2.156134 3.408602 3.877133 40 H 3.875448 3.408445 2.156057 1.085828 2.151723 41 H 3.394870 3.876563 3.402040 2.151742 1.085221 42 H 8.258789 9.414527 9.558434 8.571248 7.288086 43 H 7.743712 9.007710 9.409671 8.633541 7.307750 31 32 33 34 35 31 C 0.000000 32 H 15.209219 0.000000 33 H 12.947031 4.159170 0.000000 34 H 12.087355 4.805898 3.486582 0.000000 35 H 13.512531 5.358453 6.987161 4.276801 0.000000 36 H 8.617708 6.637649 5.448626 4.532511 5.891543 37 H 6.595032 10.683830 7.349133 7.083737 10.240002 38 H 4.583868 12.431304 9.335485 9.013727 11.695313 39 H 2.668718 14.555661 11.692529 11.189753 13.417402 40 H 2.672818 13.165792 11.453579 10.333911 11.213881 41 H 4.603338 10.744086 9.005897 7.894148 9.055726 42 H 10.882582 4.583292 3.839650 4.479037 6.124703 43 H 10.788583 5.164082 2.785924 4.379477 7.174641 36 37 38 39 40 36 H 0.000000 37 H 5.553079 0.000000 38 H 6.595306 2.242183 0.000000 39 H 8.314631 4.679311 2.462630 0.000000 40 H 6.538737 6.312672 4.961492 4.301241 0.000000 41 H 4.107479 4.772607 4.298493 4.962260 2.489785 42 H 2.717123 7.064938 8.396289 10.330770 8.937717 43 H 3.417874 6.089462 7.655753 9.809501 9.196001 41 42 43 41 H 0.000000 42 H 6.582331 0.000000 43 H 6.826250 1.786835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3436233 0.0578090 0.0549612 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.7824838023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.7373712368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3277 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3283 234. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57442726 A.U. after 19 cycles NFock= 19 Conv=0.91D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04084 -24.76186 -24.76111 -19.24283 -14.46527 Alpha occ. eigenvalues -- -14.40624 -14.39513 -14.38117 -14.36321 -10.32901 Alpha occ. eigenvalues -- -10.31698 -10.30770 -10.30235 -10.29407 -10.28956 Alpha occ. eigenvalues -- -10.27854 -10.27810 -10.27623 -10.27415 -10.26446 Alpha occ. eigenvalues -- -10.26381 -10.25944 -10.25573 -10.25452 -10.25270 Alpha occ. eigenvalues -- -10.25123 -10.24477 -10.23486 -10.23033 -10.21828 Alpha occ. eigenvalues -- -8.05608 -6.00246 -5.99880 -5.99636 -1.24922 Alpha occ. eigenvalues -- -1.24476 -1.11112 -1.09807 -1.02269 -0.93679 Alpha occ. eigenvalues -- -0.93340 -0.91085 -0.89685 -0.87085 -0.85627 Alpha occ. eigenvalues -- -0.85530 -0.82892 -0.79751 -0.79533 -0.77141 Alpha occ. eigenvalues -- -0.76468 -0.73942 -0.69109 -0.68021 -0.65458 Alpha occ. eigenvalues -- -0.65087 -0.63664 -0.63086 -0.62020 -0.60911 Alpha occ. eigenvalues -- -0.59545 -0.58677 -0.57007 -0.56141 -0.55389 Alpha occ. eigenvalues -- -0.54338 -0.53480 -0.52125 -0.51655 -0.50978 Alpha occ. eigenvalues -- -0.49601 -0.48541 -0.48106 -0.47650 -0.47384 Alpha occ. eigenvalues -- -0.46728 -0.46091 -0.45748 -0.45084 -0.44906 Alpha occ. eigenvalues -- -0.44313 -0.43889 -0.43338 -0.42884 -0.42575 Alpha occ. eigenvalues -- -0.41964 -0.40391 -0.40029 -0.38989 -0.38677 Alpha occ. eigenvalues -- -0.37937 -0.37846 -0.37514 -0.36506 -0.35028 Alpha occ. eigenvalues -- -0.34208 -0.33753 -0.33477 -0.32627 -0.31922 Alpha occ. eigenvalues -- -0.30253 -0.29405 -0.28966 -0.27871 -0.27332 Alpha occ. eigenvalues -- -0.26863 -0.24856 -0.19676 Alpha virt. eigenvalues -- -0.16044 -0.07921 -0.03285 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0.56752 0.57139 0.57238 Alpha virt. eigenvalues -- 0.58200 0.58762 0.59153 0.59649 0.59781 Alpha virt. eigenvalues -- 0.60750 0.61256 0.61917 0.62213 0.62639 Alpha virt. eigenvalues -- 0.63609 0.64067 0.64831 0.66017 0.66252 Alpha virt. eigenvalues -- 0.66386 0.66644 0.66699 0.67318 0.68160 Alpha virt. eigenvalues -- 0.70200 0.70449 0.71017 0.71423 0.72300 Alpha virt. eigenvalues -- 0.72362 0.72518 0.73484 0.74579 0.75616 Alpha virt. eigenvalues -- 0.76382 0.77017 0.77096 0.77402 0.78272 Alpha virt. eigenvalues -- 0.78395 0.78633 0.79557 0.79828 0.80804 Alpha virt. eigenvalues -- 0.81782 0.82411 0.82773 0.83036 0.83985 Alpha virt. eigenvalues -- 0.84353 0.84594 0.85237 0.85903 0.86413 Alpha virt. eigenvalues -- 0.86693 0.87497 0.88079 0.88160 0.88587 Alpha virt. eigenvalues -- 0.89638 0.89668 0.90343 0.90908 0.92413 Alpha virt. eigenvalues -- 0.92529 0.93323 0.94210 0.94816 0.95800 Alpha virt. eigenvalues -- 0.97193 0.98425 0.98552 1.00064 1.00975 Alpha virt. eigenvalues -- 1.01598 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2 F 0.000000 -0.000000 0.000000 -0.000721 0.000005 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017742 4 O 0.000000 0.000000 0.004508 0.008700 -0.000000 0.002675 5 H 0.000000 0.000000 -0.000166 0.000367 -0.000000 -0.000034 6 N 0.000000 -0.042432 -0.030450 0.000119 0.000000 -0.000000 7 N 0.000000 -0.049416 0.002957 -0.000089 -0.000002 -0.000012 8 N 0.000000 0.005621 -0.043999 0.000058 -0.000000 0.000046 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000729 10 N 0.876037 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404682 0.005900 -0.000048 0.000001 -0.000000 12 C 0.000000 0.006186 0.391460 0.001316 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.002320 -0.000790 0.000001 -0.001279 14 C 0.000000 0.000001 -0.000419 -0.009169 0.000012 -0.024529 15 C -0.000000 -0.000002 0.000125 -0.044565 0.000502 -0.008652 16 C -0.000000 0.000005 0.000050 0.359516 0.005110 -0.000233 17 C -0.000000 0.000010 -0.000000 -0.016941 -0.042895 0.000009 18 C -0.000000 0.000011 0.000000 0.006035 0.366889 -0.000017 19 C 0.000000 0.000002 0.000000 0.000119 -0.031668 0.000197 20 C 0.000000 0.000000 -0.000007 0.003387 0.002782 0.000139 21 C -0.000000 -0.000000 0.000038 0.000577 0.000002 0.352059 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.027166 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000052 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000414 25 C 0.001087 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005239 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041284 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242488 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041280 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004813 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.689223 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.517350 -0.000109 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000109 0.490576 0.000120 0.000000 -0.000001 34 H -0.000000 0.000000 0.000120 0.538184 -0.000127 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000127 0.539127 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.476053 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000204 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005280 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005485 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000021 -0.000100 -0.000003 -0.000000 0.000513 43 H 0.000000 0.000005 0.001060 -0.000011 -0.000000 0.000061 37 38 39 40 41 42 1 S -0.027887 -0.000007 -0.000000 -0.000000 0.000097 -0.000019 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 0.011147 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002853 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000210 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004638 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029233 9 N 0.003960 0.000012 0.000001 -0.000004 0.015571 0.000002 10 N 0.000000 -0.000000 0.000557 0.000520 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000119 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003966 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376036 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.030590 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005938 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000077 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000014 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000076 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000981 21 C -0.000081 0.000000 0.000000 -0.000000 -0.000036 -0.000643 22 C 0.002566 -0.000003 -0.000000 0.000000 -0.000327 0.000160 23 C 0.360065 0.004511 0.000004 0.000001 0.000591 0.000000 24 C -0.007019 -0.010397 -0.000166 -0.000160 -0.011227 0.000000 25 C -0.004697 -0.036214 0.002620 0.002733 -0.037852 -0.000000 26 C 0.002426 0.371710 -0.028996 0.000499 0.004381 0.000000 27 C 0.000065 -0.031325 0.378689 0.003958 0.000458 -0.000000 28 C 0.000001 0.003357 -0.037492 -0.038699 0.003327 0.000000 29 C 0.000001 0.000514 0.003892 0.379607 -0.032911 0.000000 30 C -0.000183 0.004501 0.000540 -0.028609 0.376854 -0.000000 31 C 0.000000 -0.000204 -0.005280 -0.005485 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000513 37 H 0.464066 0.002454 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002454 0.548139 -0.004239 0.000015 -0.000134 0.000000 39 H -0.000002 -0.004239 0.520714 -0.000133 0.000014 0.000000 40 H 0.000000 0.000015 -0.000133 0.518931 -0.003942 0.000000 41 H -0.000009 -0.000134 0.000014 -0.003942 0.512384 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488086 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017548 43 1 S 0.000964 2 F -0.000000 3 F 0.000130 4 O -0.001621 5 H -0.000296 6 N 0.000079 7 N 0.002763 8 N -0.036228 9 N -0.000019 10 N 0.000000 11 C -0.000260 12 C -0.000562 13 C 0.383880 14 C -0.040788 15 C 0.006078 16 C 0.000044 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000013 21 C -0.001795 22 C 0.001044 23 C -0.000001 24 C -0.000001 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 0.000005 33 H 0.001060 34 H -0.000011 35 H -0.000000 36 H 0.000061 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017548 43 H 0.519726 Mulliken charges: 1 1 S 0.371132 2 F -0.292332 3 F -0.301423 4 O -0.561475 5 H 0.345549 6 N -0.493431 7 N -0.271532 8 N -0.299135 9 N -0.498178 10 N -0.501661 11 C 0.193734 12 C 0.279075 13 C -0.073340 14 C 0.148602 15 C -0.021612 16 C -0.221267 17 C 0.355522 18 C -0.214582 19 C -0.120701 20 C 0.333878 21 C -0.097786 22 C 0.049131 23 C -0.372852 24 C 0.288834 25 C 0.054565 26 C -0.150951 27 C -0.114165 28 C 0.053819 29 C -0.108869 30 C -0.132757 31 C 0.274823 32 H 0.158242 33 H 0.176112 34 H 0.154076 35 H 0.160268 36 H 0.206850 37 H 0.204274 38 H 0.147311 39 H 0.169279 40 H 0.170767 41 H 0.172858 42 H 0.196062 43 H 0.183287 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.371132 2 F -0.292332 3 F -0.301423 4 O -0.215927 6 N -0.493431 7 N -0.271532 8 N -0.299135 9 N -0.498178 10 N -0.501661 11 C 0.351976 12 C 0.455186 13 C 0.306009 14 C 0.148602 15 C -0.021612 16 C -0.067192 17 C 0.355522 18 C -0.054315 19 C -0.120701 20 C 0.333878 21 C 0.109064 22 C 0.049131 23 C -0.168578 24 C 0.288834 25 C 0.054565 26 C -0.003640 27 C 0.055113 28 C 0.053819 29 C 0.061898 30 C 0.040101 31 C 0.274823 Electronic spatial extent (au): = 101916.3982 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0164 Y= -6.3799 Z= 2.8383 Tot= 6.9828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.4833 YY= -268.0177 ZZ= -214.2800 XY= -8.7923 XZ= 29.0980 YZ= -45.1535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.7770 YY= -46.7574 ZZ= 6.9803 XY= -8.7923 XZ= 29.0980 YZ= -45.1535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1137.5345 YYY= -5053.1424 ZZZ= -5336.1867 XYY= -513.2702 XXY= -1390.3175 XXZ= -1174.3685 XZZ= -25.9541 YZZ= -2402.2549 YYZ= -1981.0440 XYZ= 141.4864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7376.7618 YYYY= -74020.1249 ZZZZ= -109939.4297 XXXY= -8324.9213 XXXZ= -5513.3932 YYYX= -9948.1067 YYYZ= -36474.7862 ZZZX= -1727.5562 ZZZY= -51445.3273 XXYY= -12279.8430 XXZZ= -12679.7828 YYZZ= -35451.7259 XXYZ= -9137.2690 YYXZ= -1294.1673 ZZXY= -614.7677 N-N= 2.817737371237D+03 E-N=-9.740986267323D+03 KE= 1.741042383913D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000603451 0.000684497 0.001751485 2 9 -0.000625679 -0.001033731 -0.001158207 3 9 0.001082021 0.001120911 0.000887131 4 8 -0.003310378 0.000795277 -0.000278025 5 1 0.003259252 -0.000129010 -0.000080300 6 7 0.000066788 0.000718590 -0.000861335 7 7 0.000175996 -0.001041653 -0.000048919 8 7 -0.000457741 -0.000689099 -0.000996559 9 7 -0.000093020 0.000396375 0.000756645 10 7 -0.000079791 0.000115501 0.000283692 11 6 0.000242391 0.001111449 -0.001964967 12 6 -0.000232778 -0.000403048 0.002744519 13 6 0.000825373 0.000277217 0.001636159 14 6 -0.000528069 -0.002287343 -0.000294728 15 6 0.000599460 0.000349560 0.000763291 16 6 0.000321919 -0.000804382 -0.000675338 17 6 0.000517313 0.001460535 0.001428962 18 6 -0.000740216 -0.001780043 -0.000314804 19 6 0.001028757 0.004293377 0.000769282 20 6 -0.002270854 -0.003088655 -0.002194463 21 6 0.000109690 0.000431352 0.000490000 22 6 0.000184563 -0.001180451 -0.000886421 23 6 0.000545284 -0.001381071 -0.001549770 24 6 0.000019611 0.001450725 -0.000343056 25 6 -0.000195308 0.000229770 0.000381798 26 6 0.000277220 -0.000974497 -0.000112824 27 6 -0.000072314 -0.000493091 0.000811828 28 6 0.000206428 -0.000324041 -0.000683625 29 6 -0.000213708 0.001152627 0.000112171 30 6 -0.000000459 0.000257346 -0.000153263 31 6 0.000139767 -0.000158755 -0.000519752 32 1 -0.000003834 -0.000040431 0.000187464 33 1 0.000005426 0.000498434 0.000111578 34 1 -0.000165668 0.000251084 0.000541296 35 1 0.000221213 -0.000094883 0.000001682 36 1 0.000118722 -0.000127230 0.000105670 37 1 0.000184112 0.000138716 -0.000305460 38 1 -0.000209323 0.000476611 0.000210096 39 1 0.000081217 0.000055470 -0.000463510 40 1 0.000109261 -0.000334003 -0.000256471 41 1 -0.000145816 -0.000009287 0.000401682 42 1 -0.000040465 -0.000356188 0.000125201 43 1 -0.000332914 0.000465470 -0.000359834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293377 RMS 0.000987123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199554 RMS 0.000525630 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01132 0.01166 0.01215 Eigenvalues --- 0.01388 0.01486 0.01506 0.01570 0.01690 Eigenvalues --- 0.01690 0.01787 0.01789 0.01831 0.01930 Eigenvalues --- 0.02031 0.02064 0.02065 0.02125 0.02130 Eigenvalues --- 0.02133 0.02153 0.02167 0.02167 0.02180 Eigenvalues --- 0.02197 0.02197 0.02200 0.02247 0.02250 Eigenvalues --- 0.02255 0.02313 0.02321 0.02454 0.02461 Eigenvalues --- 0.02515 0.02550 0.04490 0.05531 0.05753 Eigenvalues --- 0.06913 0.07538 0.09237 0.12665 0.15933 Eigenvalues --- 0.15967 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16888 0.17742 0.22000 0.22000 0.22034 Eigenvalues --- 0.22968 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23908 0.24000 0.24644 0.24808 0.24946 Eigenvalues --- 0.24962 0.24967 0.24976 0.24993 0.24997 Eigenvalues --- 0.25000 0.25000 0.26181 0.27180 0.27928 Eigenvalues --- 0.34338 0.34890 0.34903 0.34957 0.35247 Eigenvalues --- 0.35299 0.35311 0.35371 0.35452 0.35459 Eigenvalues --- 0.35530 0.35726 0.35770 0.35815 0.35949 Eigenvalues --- 0.40131 0.40967 0.41565 0.42282 0.42343 Eigenvalues --- 0.43139 0.43993 0.44583 0.45295 0.45327 Eigenvalues --- 0.45819 0.46524 0.46701 0.46726 0.47762 Eigenvalues --- 0.47947 0.49834 0.51570 0.51685 0.53139 Eigenvalues --- 0.53369 0.53890 0.54000 0.55943 0.56883 Eigenvalues --- 0.58602 0.62132 1.26176 RFO step: Lambda=-2.59161097D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02913295 RMS(Int)= 0.00035305 Iteration 2 RMS(Cart)= 0.00057232 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00056 0.00000 -0.00206 -0.00206 3.36885 R2 3.21406 -0.00180 0.00000 -0.00510 -0.00510 3.20896 R3 2.53496 0.00164 0.00000 0.00289 0.00289 2.53785 R4 2.56825 0.00177 0.00000 0.00332 0.00332 2.57157 R5 1.83310 -0.00320 0.00000 -0.00599 -0.00599 1.82711 R6 2.67499 -0.00062 0.00000 -0.00144 -0.00144 2.67354 R7 2.56909 0.00023 0.00000 0.00066 0.00066 2.56975 R8 2.48738 0.00199 0.00000 0.00324 0.00324 2.49062 R9 2.55502 0.00046 0.00000 0.00064 0.00064 2.55566 R10 2.49319 0.00022 0.00000 0.00041 0.00041 2.49360 R11 2.55086 -0.00132 0.00000 -0.00257 -0.00257 2.54829 R12 2.71375 0.00073 0.00000 0.00183 0.00183 2.71558 R13 2.52650 0.00056 0.00000 0.00102 0.00102 2.52751 R14 2.54229 -0.00058 0.00000 -0.00099 -0.00099 2.54130 R15 2.19679 0.00032 0.00000 0.00025 0.00025 2.19705 R16 2.04373 -0.00018 0.00000 -0.00051 -0.00051 2.04321 R17 2.04161 -0.00038 0.00000 -0.00107 -0.00107 2.04054 R18 2.92295 0.00018 0.00000 0.00064 0.00064 2.92359 R19 2.05745 -0.00033 0.00000 -0.00093 -0.00093 2.05652 R20 2.06763 -0.00067 0.00000 -0.00196 -0.00196 2.06567 R21 2.96296 0.00032 0.00000 0.00124 0.00124 2.96419 R22 2.78235 0.00009 0.00000 0.00024 0.00024 2.78260 R23 2.64066 -0.00035 0.00000 -0.00088 -0.00088 2.63978 R24 2.63766 0.00031 0.00000 0.00068 0.00068 2.63834 R25 2.62573 -0.00006 0.00000 -0.00025 -0.00025 2.62548 R26 2.04822 -0.00027 0.00000 -0.00076 -0.00076 2.04747 R27 2.64916 0.00016 0.00000 0.00034 0.00034 2.64950 R28 2.58935 0.00168 0.00000 0.00340 0.00340 2.59275 R29 2.05855 -0.00018 0.00000 -0.00052 -0.00052 2.05803 R30 2.57499 0.00070 0.00000 0.00145 0.00145 2.57644 R31 2.62193 -0.00055 0.00000 -0.00115 -0.00115 2.62079 R32 2.04948 -0.00011 0.00000 -0.00032 -0.00032 2.04916 R33 2.63392 0.00113 0.00000 0.00241 0.00241 2.63633 R34 2.04512 -0.00031 0.00000 -0.00088 -0.00088 2.04424 R35 2.77743 0.00004 0.00000 0.00010 0.00010 2.77753 R36 2.64868 0.00023 0.00000 0.00051 0.00051 2.64919 R37 2.64984 0.00033 0.00000 0.00071 0.00071 2.65055 R38 2.62020 -0.00028 0.00000 -0.00057 -0.00057 2.61962 R39 2.05276 -0.00053 0.00000 -0.00150 -0.00150 2.05126 R40 2.64887 0.00025 0.00000 0.00056 0.00056 2.64943 R41 2.05172 -0.00040 0.00000 -0.00114 -0.00114 2.05058 R42 2.64928 0.00018 0.00000 0.00040 0.00040 2.64969 R43 2.70261 -0.00024 0.00000 -0.00059 -0.00059 2.70201 R44 2.61973 -0.00040 0.00000 -0.00085 -0.00085 2.61888 R45 2.05192 -0.00038 0.00000 -0.00107 -0.00107 2.05085 R46 2.05077 -0.00033 0.00000 -0.00094 -0.00094 2.04984 A1 1.54915 0.00020 0.00000 0.00053 0.00053 1.54967 A2 1.88409 0.00116 0.00000 0.00721 0.00721 1.89130 A3 1.78496 0.00059 0.00000 0.00343 0.00343 1.78839 A4 1.78164 0.00106 0.00000 0.00387 0.00387 1.78551 A5 1.91481 0.00000 0.00000 -0.00035 -0.00036 1.91445 A6 2.10043 0.00081 0.00000 0.00382 0.00382 2.10424 A7 2.25533 -0.00080 0.00000 -0.00271 -0.00271 2.25262 A8 1.95954 -0.00052 0.00000 -0.00180 -0.00180 1.95774 A9 2.01589 -0.00129 0.00000 -0.00522 -0.00522 2.01068 A10 2.14781 0.00070 0.00000 0.00297 0.00297 2.15077 A11 2.11945 0.00059 0.00000 0.00225 0.00225 2.12171 A12 1.92729 -0.00037 0.00000 -0.00171 -0.00171 1.92559 A13 2.21561 0.00053 0.00000 0.00299 0.00299 2.21861 A14 2.14028 -0.00016 0.00000 -0.00129 -0.00129 2.13899 A15 1.93647 -0.00046 0.00000 -0.00203 -0.00203 1.93443 A16 1.87769 0.00027 0.00000 0.00312 0.00312 1.88080 A17 1.91977 0.00009 0.00000 -0.00100 -0.00100 1.91876 A18 1.92486 0.00020 0.00000 0.00216 0.00216 1.92702 A19 1.88751 0.00003 0.00000 -0.00147 -0.00147 1.88604 A20 1.91780 -0.00012 0.00000 -0.00078 -0.00078 1.91702 A21 1.82760 -0.00005 0.00000 -0.00020 -0.00019 1.82740 A22 1.94367 -0.00016 0.00000 0.00064 0.00064 1.94430 A23 1.95536 0.00050 0.00000 0.00431 0.00431 1.95967 A24 1.89981 0.00036 0.00000 0.00086 0.00086 1.90067 A25 1.96952 -0.00063 0.00000 -0.00512 -0.00512 1.96440 A26 1.86863 -0.00003 0.00000 -0.00055 -0.00056 1.86808 A27 2.08438 -0.00057 0.00000 -0.00210 -0.00210 2.08228 A28 2.11116 0.00087 0.00000 0.00369 0.00369 2.11485 A29 2.08127 -0.00029 0.00000 -0.00140 -0.00140 2.07986 A30 2.08471 -0.00031 0.00000 -0.00189 -0.00190 2.08281 A31 2.12830 -0.00018 0.00000 -0.00081 -0.00083 2.12747 A32 2.06648 0.00051 0.00000 0.00350 0.00348 2.06997 A33 2.07372 -0.00053 0.00000 -0.00179 -0.00180 2.07192 A34 2.09189 0.00001 0.00000 0.00032 0.00032 2.09220 A35 2.11569 0.00053 0.00000 0.00184 0.00184 2.11753 A36 2.04076 0.00078 0.00000 0.00372 0.00372 2.04448 A37 2.08181 -0.00040 0.00000 -0.00171 -0.00172 2.08009 A38 2.15814 -0.00037 0.00000 -0.00153 -0.00154 2.15660 A39 2.15778 -0.00252 0.00000 -0.00961 -0.00960 2.14818 A40 2.07637 -0.00051 0.00000 -0.00215 -0.00215 2.07422 A41 2.12443 -0.00130 0.00000 -0.00530 -0.00530 2.11913 A42 2.08049 0.00182 0.00000 0.00739 0.00740 2.08789 A43 2.22544 0.00019 0.00000 0.00086 0.00085 2.22630 A44 2.04942 -0.00001 0.00000 0.00012 0.00012 2.04954 A45 2.00827 -0.00018 0.00000 -0.00093 -0.00093 2.00734 A46 1.96521 0.00023 0.00000 0.00094 0.00093 1.96614 A47 2.19297 0.00034 0.00000 0.00125 0.00125 2.19421 A48 2.12388 -0.00057 0.00000 -0.00240 -0.00241 2.12147 A49 1.94637 0.00010 0.00000 0.00030 0.00029 1.94666 A50 2.10467 -0.00025 0.00000 -0.00144 -0.00143 2.10324 A51 2.23192 0.00015 0.00000 0.00108 0.00108 2.23300 A52 2.00440 -0.00001 0.00000 0.00006 0.00006 2.00445 A53 2.08899 0.00032 0.00000 0.00126 0.00126 2.09025 A54 2.18965 -0.00031 0.00000 -0.00127 -0.00127 2.18838 A55 2.12515 -0.00052 0.00000 -0.00212 -0.00212 2.12302 A56 2.08013 0.00010 0.00000 0.00034 0.00034 2.08047 A57 2.07791 0.00043 0.00000 0.00178 0.00178 2.07969 A58 2.10721 -0.00027 0.00000 -0.00112 -0.00112 2.10609 A59 2.10200 0.00032 0.00000 0.00169 0.00169 2.10369 A60 2.07387 -0.00004 0.00000 -0.00056 -0.00056 2.07331 A61 2.09062 -0.00032 0.00000 -0.00129 -0.00129 2.08932 A62 2.10444 -0.00010 0.00000 -0.00095 -0.00095 2.10349 A63 2.08811 0.00041 0.00000 0.00224 0.00224 2.09036 A64 2.09292 0.00071 0.00000 0.00293 0.00293 2.09585 A65 2.09321 -0.00029 0.00000 -0.00120 -0.00120 2.09201 A66 2.09706 -0.00042 0.00000 -0.00174 -0.00174 2.09532 A67 2.09212 -0.00049 0.00000 -0.00213 -0.00213 2.08999 A68 2.08753 0.00046 0.00000 0.00243 0.00243 2.08996 A69 2.10354 0.00002 0.00000 -0.00031 -0.00031 2.10323 A70 2.10556 -0.00005 0.00000 -0.00017 -0.00017 2.10539 A71 2.07322 0.00030 0.00000 0.00177 0.00177 2.07499 A72 2.10441 -0.00024 0.00000 -0.00160 -0.00160 2.10281 A73 3.13997 0.00001 0.00000 0.00075 0.00075 3.14072 A74 3.14094 0.00001 0.00000 0.00034 0.00034 3.14127 D1 -0.00450 -0.00007 0.00000 -0.00517 -0.00517 -0.00967 D2 3.08642 -0.00017 0.00000 -0.01010 -0.01010 3.07632 D3 -0.00418 0.00010 0.00000 0.00644 0.00644 0.00226 D4 3.11641 0.00007 0.00000 0.00368 0.00368 3.12010 D5 -2.89686 -0.00022 0.00000 0.00220 0.00220 -2.89465 D6 -0.84645 0.00010 0.00000 0.00343 0.00343 -0.84302 D7 1.24592 0.00030 0.00000 0.00612 0.00612 1.25204 D8 0.00481 -0.00004 0.00000 -0.00112 -0.00111 0.00370 D9 3.13773 -0.00002 0.00000 -0.00082 -0.00082 3.13691 D10 -0.01436 0.00003 0.00000 0.00129 0.00129 -0.01307 D11 3.12724 0.00005 0.00000 0.00155 0.00155 3.12878 D12 -0.01512 -0.00002 0.00000 0.00037 0.00037 -0.01475 D13 -3.00181 0.00001 0.00000 -0.00393 -0.00394 -3.00576 D14 0.00641 0.00003 0.00000 0.00046 0.00045 0.00686 D15 -3.12667 0.00001 0.00000 0.00016 0.00016 -3.12651 D16 0.01961 -0.00003 0.00000 -0.00117 -0.00117 0.01844 D17 -3.12199 -0.00005 0.00000 -0.00141 -0.00141 -3.12340 D18 2.98848 0.00014 0.00000 0.00441 0.00441 2.99288 D19 -0.15312 0.00012 0.00000 0.00417 0.00416 -0.14896 D20 1.70919 0.00025 0.00000 0.01245 0.01246 1.72164 D21 -0.39772 0.00011 0.00000 0.00904 0.00904 -0.38868 D22 -2.48628 0.00005 0.00000 0.00868 0.00869 -2.47759 D23 -1.24381 0.00016 0.00000 0.00680 0.00680 -1.23701 D24 2.93247 0.00002 0.00000 0.00338 0.00338 2.93586 D25 0.84391 -0.00005 0.00000 0.00303 0.00303 0.84694 D26 0.01224 0.00002 0.00000 0.00235 0.00234 0.01459 D27 -3.08096 0.00010 0.00000 0.00694 0.00693 -3.07403 D28 -0.01589 0.00006 0.00000 0.00275 0.00275 -0.01314 D29 -3.14001 0.00002 0.00000 -0.00019 -0.00020 -3.14021 D30 1.21008 -0.00021 0.00000 -0.01026 -0.01026 1.19981 D31 -0.87011 -0.00018 0.00000 -0.01133 -0.01133 -0.88143 D32 -2.94192 0.00001 0.00000 -0.00804 -0.00804 -2.94996 D33 -2.99434 -0.00004 0.00000 -0.00628 -0.00628 -3.00062 D34 1.20866 -0.00001 0.00000 -0.00735 -0.00734 1.20132 D35 -0.86315 0.00018 0.00000 -0.00406 -0.00406 -0.86721 D36 -0.89683 -0.00006 0.00000 -0.00686 -0.00686 -0.90369 D37 -2.97701 -0.00003 0.00000 -0.00792 -0.00792 -2.98494 D38 1.23436 0.00016 0.00000 -0.00463 -0.00463 1.22972 D39 -0.10604 0.00028 0.00000 0.05191 0.05191 -0.05413 D40 -3.12554 0.00027 0.00000 0.05021 0.05021 -3.07533 D41 1.90012 0.00034 0.00000 0.05254 0.05254 1.95266 D42 -1.11938 0.00033 0.00000 0.05084 0.05084 -1.06854 D43 -2.24901 -0.00023 0.00000 0.04654 0.04654 -2.20247 D44 1.01468 -0.00024 0.00000 0.04484 0.04484 1.05952 D45 0.13601 -0.00003 0.00000 0.00214 0.00214 0.13815 D46 -2.99437 -0.00013 0.00000 -0.00427 -0.00427 -2.99864 D47 -1.92161 0.00012 0.00000 0.00290 0.00291 -1.91870 D48 1.23120 0.00002 0.00000 -0.00351 -0.00350 1.22769 D49 2.27169 0.00007 0.00000 0.00524 0.00524 2.27693 D50 -0.85868 -0.00003 0.00000 -0.00117 -0.00117 -0.85986 D51 -3.04901 -0.00011 0.00000 -0.00418 -0.00418 -3.05319 D52 -0.00113 0.00013 0.00000 0.00606 0.00606 0.00493 D53 -0.02740 -0.00002 0.00000 -0.00215 -0.00215 -0.02955 D54 3.02048 0.00023 0.00000 0.00810 0.00809 3.02857 D55 0.02682 0.00006 0.00000 0.00326 0.00326 0.03008 D56 3.10343 0.00003 0.00000 0.00207 0.00206 3.10549 D57 -2.99289 0.00007 0.00000 0.00161 0.00161 -2.99129 D58 0.08372 0.00004 0.00000 0.00042 0.00041 0.08413 D59 -3.14112 -0.00009 0.00000 -0.00407 -0.00406 3.13801 D60 -0.06561 0.00007 0.00000 0.00238 0.00238 -0.06322 D61 0.09087 -0.00029 0.00000 -0.01373 -0.01374 0.07713 D62 -3.11681 -0.00013 0.00000 -0.00728 -0.00729 -3.12410 D63 -3.10942 0.00016 0.00000 0.00633 0.00634 -3.10308 D64 0.10506 -0.00001 0.00000 -0.00065 -0.00065 0.10441 D65 0.09894 0.00002 0.00000 -0.00011 -0.00010 0.09884 D66 -2.96977 -0.00015 0.00000 -0.00709 -0.00709 -2.97686 D67 -0.04129 -0.00004 0.00000 -0.00193 -0.00193 -0.04321 D68 3.02393 0.00014 0.00000 0.00540 0.00540 3.02933 D69 3.02533 0.00004 0.00000 0.00075 0.00075 3.02609 D70 -0.04942 0.00004 0.00000 0.00184 0.00184 -0.04758 D71 0.07487 0.00001 0.00000 0.00006 0.00006 0.07494 D72 -3.12170 -0.00008 0.00000 -0.00518 -0.00518 -3.12688 D73 -3.07771 0.00011 0.00000 0.00635 0.00635 -3.07136 D74 0.00890 0.00002 0.00000 0.00110 0.00110 0.01000 D75 0.01232 -0.00010 0.00000 -0.00675 -0.00675 0.00557 D76 3.13528 -0.00006 0.00000 -0.00358 -0.00358 3.13170 D77 -3.10637 -0.00007 0.00000 -0.00370 -0.00370 -3.11007 D78 0.01659 -0.00002 0.00000 -0.00053 -0.00053 0.01606 D79 -2.97560 0.00003 0.00000 0.00234 0.00234 -2.97326 D80 0.16421 0.00003 0.00000 0.00246 0.00246 0.16667 D81 0.18545 -0.00002 0.00000 -0.00096 -0.00096 0.18449 D82 -2.95792 -0.00001 0.00000 -0.00083 -0.00083 -2.95875 D83 -3.13531 -0.00001 0.00000 -0.00064 -0.00064 -3.13594 D84 0.02230 -0.00003 0.00000 -0.00161 -0.00161 0.02068 D85 0.00806 -0.00002 0.00000 -0.00076 -0.00076 0.00730 D86 -3.11752 -0.00004 0.00000 -0.00174 -0.00174 -3.11925 D87 3.13561 0.00002 0.00000 0.00083 0.00083 3.13645 D88 -0.00536 0.00003 0.00000 0.00151 0.00151 -0.00385 D89 -0.00771 0.00002 0.00000 0.00095 0.00095 -0.00676 D90 3.13450 0.00003 0.00000 0.00163 0.00163 3.13613 D91 -0.00262 0.00000 0.00000 0.00004 0.00004 -0.00258 D92 -3.13872 -0.00001 0.00000 -0.00026 -0.00026 -3.13898 D93 3.12321 0.00002 0.00000 0.00102 0.00102 3.12424 D94 -0.01289 0.00002 0.00000 0.00073 0.00073 -0.01216 D95 -0.00327 0.00001 0.00000 0.00050 0.00050 -0.00277 D96 3.14127 -0.00000 0.00000 -0.00004 -0.00004 3.14123 D97 3.13288 0.00002 0.00000 0.00079 0.00079 3.13367 D98 -0.00577 0.00000 0.00000 0.00024 0.00024 -0.00552 D99 0.00361 -0.00001 0.00000 -0.00031 -0.00031 0.00331 D100 -3.13910 -0.00002 0.00000 -0.00087 -0.00087 -3.13997 D101 -3.14093 0.00001 0.00000 0.00023 0.00023 -3.14070 D102 -0.00047 -0.00001 0.00000 -0.00033 -0.00033 -0.00079 D103 0.00193 -0.00001 0.00000 -0.00042 -0.00042 0.00151 D104 -3.14029 -0.00002 0.00000 -0.00112 -0.00111 -3.14141 D105 -3.13853 0.00000 0.00000 0.00014 0.00014 -3.13839 D106 0.00244 -0.00001 0.00000 -0.00055 -0.00055 0.00188 Item Value Threshold Converged? Maximum Force 0.003200 0.000002 NO RMS Force 0.000526 0.000001 NO Maximum Displacement 0.146927 0.000006 NO RMS Displacement 0.029231 0.000004 NO Predicted change in Energy=-1.318469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199069 5.320773 7.767812 2 9 0 -0.124128 7.403944 1.331505 3 9 0 3.087587 10.140954 4.786963 4 8 0 2.701988 5.910691 5.074877 5 1 0 1.748460 5.753500 5.044782 6 7 0 4.790536 6.207615 1.530586 7 7 0 4.786329 8.215094 2.573981 8 7 0 4.685332 7.210130 3.473329 9 7 0 1.880476 7.701231 8.785411 10 7 0 -0.116102 9.169101 15.969895 11 6 0 4.851282 7.562312 1.429041 12 6 0 4.676020 6.024604 2.830765 13 6 0 4.421964 7.492028 4.857602 14 6 0 2.920824 7.304373 5.181452 15 6 0 2.070891 8.099270 4.129687 16 6 0 1.289496 7.395936 3.209850 17 6 0 0.620211 8.093039 2.211664 18 6 0 0.652349 9.493521 2.153599 19 6 0 1.467111 10.138538 3.049458 20 6 0 2.189811 9.484543 4.002784 21 6 0 2.560291 7.826101 6.510374 22 6 0 2.203124 7.098594 7.635785 23 6 0 1.769622 5.479156 9.403068 24 6 0 1.647157 6.818728 9.772952 25 6 0 1.276705 7.301858 11.110742 26 6 0 1.218949 6.439196 12.214272 27 6 0 0.860627 6.915222 13.465943 28 6 0 0.555694 8.273614 13.631585 29 6 0 0.616560 9.146311 12.535807 30 6 0 0.975281 8.660102 11.288609 31 6 0 0.185273 8.768056 14.921069 32 1 0 4.953512 8.081835 0.486340 33 1 0 4.585572 5.082556 3.350721 34 1 0 1.248537 6.313259 3.203104 35 1 0 -0.004728 10.011264 1.456284 36 1 0 2.565015 8.902365 6.642617 37 1 0 1.604266 4.602431 10.014809 38 1 0 1.467834 5.388172 12.106233 39 1 0 0.819049 6.245806 14.318964 40 1 0 0.380862 10.197065 12.670546 41 1 0 1.026328 9.324652 10.432806 42 1 0 4.726503 8.518735 5.051105 43 1 0 4.993458 6.809725 5.492220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152824 0.000000 3 F 5.736643 5.454038 0.000000 4 O 2.802290 4.922354 4.257547 0.000000 5 H 2.793778 4.474257 4.594506 0.966866 0.000000 6 N 6.812135 5.062090 5.382860 4.124585 4.670120 7 N 6.484357 5.129746 3.389977 3.988638 4.625252 8 N 5.309779 5.268385 3.587221 2.861320 3.635444 9 N 2.608369 7.724477 4.837040 4.201069 4.219407 10 N 9.351140 14.744434 11.673307 11.715814 11.597458 11 C 7.227638 4.978885 4.586464 4.543065 5.096360 12 C 5.568223 5.214574 4.826403 2.990957 3.680486 13 C 4.257338 5.753962 2.966878 2.346520 3.194549 14 C 3.338392 4.909556 2.868731 1.414779 1.948929 15 C 4.579566 3.623729 2.373638 2.466079 2.538503 16 C 5.090053 2.350867 3.640816 2.771175 2.505039 17 C 6.406952 1.342971 4.112672 4.158657 3.843559 18 C 7.164046 2.375939 3.644744 5.056832 4.852644 19 C 6.783030 3.600196 2.375894 4.847880 4.825872 20 C 5.613600 4.101090 1.360814 3.766182 3.898876 21 C 2.826358 5.848505 2.933723 2.397817 2.665090 22 C 1.782721 6.727056 4.260753 2.866745 2.954538 23 C 1.698108 8.511241 6.691623 4.448456 4.366963 24 C 2.563018 8.645112 6.162152 4.899909 4.847738 25 C 3.993824 9.879587 7.164492 6.355977 6.278203 26 C 4.688551 11.007689 8.506453 7.310929 7.221644 27 C 6.066497 12.184137 9.523098 8.649259 8.547152 28 C 6.767849 12.349513 9.387480 9.132756 9.028115 29 C 6.314495 11.363136 8.193893 8.395459 8.301074 30 C 5.004476 10.096067 6.994724 7.010795 6.930477 31 C 8.191961 13.661361 10.630540 10.556793 10.443761 32 H 8.260161 5.191942 5.120255 5.553189 6.039280 33 H 5.026215 5.625598 5.467553 2.684476 3.371827 34 H 4.767085 2.564505 4.532324 2.403771 1.988726 35 H 8.166567 2.613034 4.546719 6.102067 5.837769 36 H 3.771973 6.138784 2.291427 3.380338 3.624251 37 H 2.432859 9.286312 7.759244 5.226803 5.103619 38 H 4.400130 11.076662 8.876049 7.157942 7.076462 39 H 6.758530 13.073062 10.544073 9.439857 9.333628 40 H 7.149888 11.688901 8.335490 9.025232 8.931286 41 H 4.950612 9.372639 6.065532 6.570416 6.504261 42 H 4.898508 6.213438 2.321080 3.301685 4.063903 43 H 3.899219 6.622260 3.902156 2.496653 3.441776 6 7 8 9 10 6 N 0.000000 7 N 2.262446 0.000000 8 N 2.188688 1.352399 0.000000 9 N 7.958129 6.876765 6.027156 0.000000 10 N 15.535094 14.296660 13.529801 7.599854 0.000000 11 C 1.359854 1.319557 2.081030 7.934807 15.449696 12 C 1.317980 2.208247 1.348498 6.788517 14.334889 13 C 3.585331 2.422914 1.437025 4.683013 12.119805 14 C 4.245883 3.332930 2.457652 3.772048 11.361807 15 C 4.210719 3.131652 2.838429 4.676586 12.087928 16 C 4.060704 3.647354 3.411107 5.615100 12.959112 17 C 4.627127 4.183624 4.347015 6.704919 13.819877 18 C 5.320706 4.347514 4.818767 6.978648 13.841453 19 C 5.366962 3.865607 4.371749 6.245999 13.053125 20 C 4.859402 3.224109 3.417733 5.113650 12.191329 21 C 5.691378 4.538915 3.757507 2.377716 9.922161 22 C 6.690441 5.791492 4.847663 1.337502 8.895122 23 C 8.463601 7.951245 6.830771 2.308983 7.764977 24 C 8.842561 7.976805 7.004923 1.344800 6.858239 25 C 10.262737 9.275114 8.364043 2.435406 5.388681 26 C 11.267254 10.431453 9.434735 3.713144 4.831092 27 C 12.585613 11.650564 10.703629 4.854409 3.507670 28 C 12.986009 11.839439 11.017036 5.056488 2.592470 29 C 12.131484 10.839378 10.120880 4.213219 3.511449 30 C 10.760570 9.521914 8.771858 2.829277 4.833698 31 C 14.389904 13.188103 12.398726 6.454311 1.162626 32 H 2.151676 2.098560 3.123123 8.857934 16.328614 33 H 2.149572 3.233639 2.133437 6.611419 14.072994 34 H 3.918448 4.065556 3.562157 5.786879 13.153290 35 H 6.121097 5.237337 5.823357 7.912417 14.538451 36 H 6.192535 4.686190 4.171785 2.550075 9.708638 37 H 9.203857 8.862437 7.686613 3.345187 7.699168 38 H 11.115581 10.481781 9.391424 4.067969 5.633131 39 H 13.390921 12.552371 11.554473 5.819372 3.485073 40 H 12.627733 11.192719 10.584850 4.855132 3.491331 41 H 10.155526 8.782361 8.142103 2.465558 5.655855 42 H 4.211820 2.496381 2.050248 4.765840 11.962182 43 H 4.012263 3.245626 2.081150 4.618500 11.893525 11 12 13 14 15 11 C 0.000000 12 C 2.088083 0.000000 13 C 3.456050 2.515143 0.000000 14 C 4.227740 3.200664 1.547099 0.000000 15 C 3.913105 3.574652 2.534985 1.568584 0.000000 16 C 3.985634 3.673255 3.540718 2.560631 1.396910 17 C 4.335450 4.594703 4.670710 3.838549 2.404854 18 C 4.678203 5.355545 5.052485 4.371068 2.803769 19 C 4.551407 5.222009 4.359422 3.832906 2.385385 20 C 4.171636 4.418828 3.111806 2.583946 1.396148 21 C 5.580158 4.610990 2.511790 1.472487 2.445772 22 C 6.763982 5.509709 3.577198 2.565383 3.648501 23 C 8.798935 7.206929 5.634521 4.741174 5.896126 24 C 8.968845 7.615682 5.684501 4.789567 5.802221 25 C 10.323796 9.041280 7.002184 6.153017 7.071189 26 C 11.435752 10.008668 8.092487 7.287350 8.297117 27 C 12.697680 11.333907 9.333775 8.545680 9.488540 28 C 12.956084 11.776793 9.619860 8.828251 9.623527 29 C 11.991755 10.973246 8.727691 7.923946 8.595012 30 C 10.650803 9.600857 7.389308 6.551375 7.263956 31 C 14.326908 13.185932 10.993233 10.221828 10.975279 32 H 1.081222 3.131378 4.442787 5.174973 4.645836 33 H 3.148435 1.079810 2.846579 3.325572 4.003870 34 H 4.205616 3.459711 3.767957 2.773574 2.173628 35 H 5.438652 6.300164 6.124632 5.455546 3.887287 36 H 5.848430 5.221884 2.936596 2.194353 2.684015 37 H 9.644658 7.941584 6.548739 5.691675 6.861507 38 H 11.409515 9.835233 8.105291 7.330457 8.446242 39 H 13.569900 12.120390 10.200560 9.435685 10.431864 40 H 12.381357 11.518642 9.202708 8.420547 8.955624 41 H 9.940015 9.055474 6.780248 5.936949 6.505535 42 H 3.748288 3.339633 1.088263 2.179941 2.842049 43 H 4.134734 2.792942 1.093107 2.153385 3.472869 16 17 18 19 20 16 C 0.000000 17 C 1.389342 0.000000 18 C 2.433410 1.402053 0.000000 19 C 2.753024 2.367109 1.372023 0.000000 20 C 2.408649 2.758267 2.404860 1.363391 0.000000 21 C 3.562783 4.723778 5.040041 4.303527 3.029141 22 C 4.529021 5.737214 6.180206 5.551340 4.346450 23 C 6.500809 7.737559 8.361711 7.884777 6.736672 24 C 6.598136 7.736380 8.136258 7.500595 6.379333 25 C 7.901462 8.958267 9.242490 8.547942 7.491391 26 C 9.055382 10.156075 10.529344 9.886381 8.811654 27 C 10.276306 11.318298 11.604316 10.920658 9.895430 28 C 10.484338 11.421531 11.543036 10.783786 9.841265 29 C 9.512630 10.377733 10.388074 9.575948 8.683433 30 C 8.183104 9.101570 9.178632 8.385182 7.432230 31 C 11.842917 12.734748 12.796592 12.019005 11.123870 32 H 4.616598 4.664157 4.824169 4.791096 4.687325 33 H 4.029354 5.107303 6.029921 5.947984 5.053943 34 H 1.083472 2.131986 3.401612 3.834598 3.403311 35 H 3.404402 2.154237 1.089062 2.172719 3.402660 36 H 3.959819 4.906182 4.915184 3.955289 2.729181 37 H 7.362759 8.604754 9.307391 8.898507 7.766745 38 H 9.121872 10.292584 10.796936 10.226982 9.108644 39 H 11.178396 12.249021 12.592519 11.940482 10.899173 40 H 9.908416 10.671103 10.543949 9.682391 8.883135 41 H 7.480662 8.322800 8.289370 7.441138 6.536394 42 H 4.057575 5.010517 5.093572 4.153792 2.909737 43 H 4.390011 5.615535 6.098719 5.429844 4.151326 21 22 23 24 25 21 C 0.000000 22 C 1.386862 0.000000 23 C 3.808016 2.435937 0.000000 24 C 3.534548 2.225962 1.395085 0.000000 25 C 4.804769 3.602068 2.545851 1.469807 0.000000 26 C 6.021391 4.729265 3.021223 2.507479 1.401891 27 C 7.217929 5.985538 4.404034 3.777053 2.422722 28 C 7.411500 6.328058 5.211811 4.265798 2.796215 29 C 6.467371 5.542612 4.958995 3.756746 2.422522 30 C 5.102876 4.158008 3.782150 2.477760 1.402612 31 C 8.790210 7.741718 6.616296 5.695621 4.226057 32 H 6.487056 7.723080 9.819324 9.938239 11.269658 33 H 4.648893 5.301155 6.687135 7.272800 8.723063 34 H 3.866190 4.601809 6.277484 6.601310 7.969244 35 H 6.074379 7.179449 9.318781 9.060241 10.108981 36 H 1.084369 2.090679 4.468903 3.870789 4.917876 37 H 4.856655 3.499888 1.081766 2.229867 2.931769 38 H 6.200855 4.842633 2.721481 2.742781 2.165578 39 H 8.154957 6.878065 5.065311 4.656203 3.408428 40 H 6.951194 6.186273 5.904552 4.627388 3.408482 41 H 4.470366 3.763444 4.049776 2.664675 2.148018 42 H 2.702163 3.881343 6.076329 5.887974 7.078213 43 H 2.826652 3.530479 5.240063 5.433459 6.754571 26 27 28 29 30 26 C 0.000000 27 C 1.386245 0.000000 28 C 2.411177 1.402017 0.000000 29 C 2.791904 2.429502 1.402153 0.000000 30 C 2.418398 2.792586 2.411424 1.385851 0.000000 31 C 3.717368 2.450814 1.429844 2.453275 3.718943 32 H 12.417311 13.659532 13.862722 12.850367 11.526046 33 H 9.577952 10.933966 11.494300 10.799675 9.425662 34 H 9.012097 10.287794 10.633731 9.773685 8.423641 35 H 11.401375 12.432467 12.311436 11.130587 9.972997 36 H 6.238784 7.308314 7.299203 6.211737 4.916420 37 H 2.891334 4.220465 5.259102 5.289408 4.299173 38 H 1.085481 2.132931 3.388875 3.877217 3.408320 39 H 2.151057 1.085122 2.157279 3.410803 3.877665 40 H 3.877132 3.410766 2.157273 1.085261 2.150660 41 H 3.396554 3.877206 3.399759 2.149960 1.084726 42 H 8.242474 9.398179 9.543604 8.561908 7.279980 43 H 7.718173 8.981742 9.385414 8.615625 7.291623 31 32 33 34 35 31 C 0.000000 32 H 15.217372 0.000000 33 H 12.915824 4.163620 0.000000 34 H 12.019454 4.922957 3.559807 0.000000 35 H 13.523391 5.408108 6.996564 4.277534 0.000000 36 H 8.614753 6.654168 5.432327 4.501870 5.893325 37 H 6.590703 10.682483 7.316337 7.032269 10.251473 38 H 4.581690 12.426894 9.299069 8.953747 11.703112 39 H 2.669448 14.553566 11.655136 11.124358 13.427800 40 H 2.673046 13.184772 11.432276 10.269823 11.222427 41 H 4.600182 10.765666 8.989968 7.834951 9.061593 42 H 10.867435 4.591241 3.836469 4.513921 6.126575 43 H 10.763684 5.165143 2.781277 4.417122 7.177778 36 37 38 39 40 36 H 0.000000 37 H 5.548347 0.000000 38 H 6.588206 2.238316 0.000000 39 H 8.308550 4.673649 2.460210 0.000000 40 H 6.540848 6.312653 4.962400 4.303689 0.000000 41 H 4.112349 4.775784 4.300135 4.962306 2.487008 42 H 2.711479 7.051537 8.378197 10.311528 8.930693 43 H 3.405862 6.067338 7.628631 9.780342 9.180331 41 42 43 41 H 0.000000 42 H 6.580540 0.000000 43 H 6.817065 1.785095 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400354 0.0578086 0.0550226 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.5322945190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.4872284939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.030460 0.010697 -0.006061 Rot= 0.999999 -0.000120 -0.000137 0.000992 Ang= -0.12 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3286 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1928 1791. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57442529 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000190805 0.000596455 0.000378131 2 9 -0.000449023 -0.000332645 -0.000410753 3 9 -0.000304073 0.000135841 0.001280815 4 8 -0.000204325 0.000758069 0.000722515 5 1 0.000496415 -0.000123309 0.000306799 6 7 0.000192542 -0.000506276 -0.000520782 7 7 0.000141052 0.000611746 0.000631567 8 7 -0.000288881 0.000527669 -0.001272354 9 7 -0.000211052 -0.000173975 0.000682832 10 7 -0.000012155 -0.000010214 0.000022310 11 6 -0.000153410 -0.000829988 0.001076331 12 6 0.000039050 0.000248291 -0.000129772 13 6 0.000575343 -0.000167630 0.000674412 14 6 0.000090826 -0.001215864 -0.001005704 15 6 0.000551064 -0.000063948 0.000790888 16 6 -0.000248842 0.000209049 -0.000293535 17 6 0.000439798 0.000761566 0.000325990 18 6 -0.000267443 -0.001418538 -0.000086646 19 6 0.000475316 0.001823422 0.000162663 20 6 -0.000994803 -0.001360399 -0.000494003 21 6 0.000053741 0.000589566 -0.000607177 22 6 -0.000111747 -0.000532319 -0.000641268 23 6 -0.000210063 -0.000469674 -0.000789856 24 6 0.000290048 0.000878715 0.000071831 25 6 -0.000064466 0.000050833 0.000117354 26 6 0.000074408 -0.000071972 -0.000224833 27 6 -0.000084680 0.000176510 0.000245588 28 6 0.000070544 -0.000208359 -0.000206166 29 6 -0.000088148 0.000129101 0.000229846 30 6 0.000102727 -0.000277281 -0.000208928 31 6 -0.000008170 0.000082609 0.000084538 32 1 -0.000035149 -0.000025592 0.000103963 33 1 -0.000045577 0.000051762 -0.000107080 34 1 -0.000260878 0.000204227 -0.000416965 35 1 -0.000041700 -0.000028723 -0.000000106 36 1 0.000238494 0.000522459 -0.000312215 37 1 -0.000006734 -0.000033050 0.000008097 38 1 -0.000017254 0.000021737 0.000011554 39 1 -0.000001025 0.000024688 -0.000003891 40 1 0.000007627 -0.000035978 0.000005830 41 1 -0.000003471 0.000014937 -0.000014308 42 1 0.000031928 -0.000450544 -0.000132390 43 1 0.000051342 -0.000082975 -0.000055122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823422 RMS 0.000472610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915504 RMS 0.000416998 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.97D-06 DEPred=-1.32D-04 R=-1.49D-02 Trust test=-1.49D-02 RLast= 1.32D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00229 0.00689 0.01112 0.01165 0.01173 Eigenvalues --- 0.01352 0.01487 0.01554 0.01612 0.01690 Eigenvalues --- 0.01690 0.01734 0.01790 0.01831 0.01924 Eigenvalues --- 0.02005 0.02048 0.02065 0.02076 0.02125 Eigenvalues --- 0.02132 0.02133 0.02166 0.02167 0.02167 Eigenvalues --- 0.02197 0.02200 0.02214 0.02231 0.02250 Eigenvalues --- 0.02255 0.02311 0.02450 0.02456 0.02515 Eigenvalues --- 0.02548 0.02757 0.04400 0.05479 0.05538 Eigenvalues --- 0.06746 0.07687 0.09229 0.12407 0.12766 Eigenvalues --- 0.15971 0.15974 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16093 Eigenvalues --- 0.16577 0.17690 0.20307 0.22003 0.22008 Eigenvalues --- 0.22076 0.22975 0.23411 0.23484 0.23652 Eigenvalues --- 0.23683 0.24026 0.24212 0.24700 0.24929 Eigenvalues --- 0.24957 0.24969 0.24991 0.24997 0.24999 Eigenvalues --- 0.25000 0.26173 0.27071 0.27869 0.29284 Eigenvalues --- 0.33848 0.34430 0.34890 0.34987 0.35229 Eigenvalues --- 0.35289 0.35307 0.35366 0.35454 0.35522 Eigenvalues --- 0.35698 0.35769 0.35806 0.35866 0.35940 Eigenvalues --- 0.39979 0.40975 0.41554 0.42288 0.42325 Eigenvalues --- 0.42756 0.43774 0.44337 0.45314 0.45320 Eigenvalues --- 0.45982 0.46443 0.46526 0.46861 0.47591 Eigenvalues --- 0.48013 0.48639 0.51435 0.51595 0.51835 Eigenvalues --- 0.53243 0.53926 0.53994 0.55835 0.56580 Eigenvalues --- 0.58904 0.62132 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.34655650D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.17122 1.17122 Iteration 1 RMS(Cart)= 0.05732777 RMS(Int)= 0.00158640 Iteration 2 RMS(Cart)= 0.00255362 RMS(Int)= 0.00001454 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00001432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36885 -0.00056 0.00241 -0.00763 -0.00522 3.36363 R2 3.20896 -0.00046 0.00597 -0.01707 -0.01110 3.19786 R3 2.53785 0.00069 -0.00338 0.00990 0.00652 2.54437 R4 2.57157 0.00060 -0.00389 0.01125 0.00736 2.57893 R5 1.82711 -0.00048 0.00702 -0.01974 -0.01272 1.81439 R6 2.67354 -0.00075 0.00169 -0.00551 -0.00382 2.66973 R7 2.56975 -0.00009 -0.00077 0.00205 0.00127 2.57102 R8 2.49062 -0.00038 -0.00379 0.01012 0.00633 2.49695 R9 2.55566 -0.00080 -0.00075 0.00132 0.00057 2.55623 R10 2.49360 0.00011 -0.00048 0.00141 0.00093 2.49453 R11 2.54829 0.00016 0.00301 -0.00812 -0.00512 2.54318 R12 2.71558 0.00017 -0.00214 0.00609 0.00395 2.71953 R13 2.52751 0.00054 -0.00119 0.00375 0.00256 2.53008 R14 2.54130 -0.00035 0.00116 -0.00348 -0.00233 2.53898 R15 2.19705 0.00002 -0.00029 0.00082 0.00052 2.19757 R16 2.04321 -0.00011 0.00060 -0.00179 -0.00119 2.04202 R17 2.04054 -0.00009 0.00125 -0.00356 -0.00231 2.03823 R18 2.92359 0.00037 -0.00075 0.00271 0.00196 2.92556 R19 2.05652 -0.00044 0.00109 -0.00362 -0.00253 2.05399 R20 2.06567 0.00005 0.00230 -0.00624 -0.00394 2.06173 R21 2.96419 -0.00002 -0.00145 0.00395 0.00250 2.96669 R22 2.78260 -0.00064 -0.00028 -0.00011 -0.00040 2.78220 R23 2.63978 0.00053 0.00103 -0.00230 -0.00127 2.63850 R24 2.63834 -0.00051 -0.00079 0.00158 0.00080 2.63914 R25 2.62548 -0.00009 0.00030 -0.00090 -0.00062 2.62486 R26 2.04747 -0.00019 0.00089 -0.00271 -0.00182 2.04565 R27 2.64950 -0.00051 -0.00040 0.00057 0.00016 2.64966 R28 2.59275 0.00080 -0.00398 0.01176 0.00778 2.60053 R29 2.05803 0.00001 0.00061 -0.00165 -0.00104 2.05699 R30 2.57644 0.00040 -0.00170 0.00504 0.00336 2.57979 R31 2.62079 -0.00025 0.00134 -0.00395 -0.00261 2.61818 R32 2.04916 0.00048 0.00037 -0.00035 0.00002 2.04918 R33 2.63633 0.00051 -0.00283 0.00829 0.00547 2.64180 R34 2.04424 0.00003 0.00103 -0.00279 -0.00176 2.04249 R35 2.77753 0.00003 -0.00012 0.00035 0.00024 2.77777 R36 2.64919 -0.00001 -0.00060 0.00163 0.00103 2.65022 R37 2.65055 -0.00017 -0.00084 0.00211 0.00127 2.65182 R38 2.61962 0.00022 0.00067 -0.00161 -0.00094 2.61868 R39 2.05126 -0.00003 0.00176 -0.00487 -0.00311 2.04815 R40 2.64943 -0.00014 -0.00066 0.00165 0.00099 2.65042 R41 2.05058 -0.00002 0.00133 -0.00369 -0.00236 2.04823 R42 2.64969 -0.00005 -0.00047 0.00124 0.00076 2.65045 R43 2.70201 0.00013 0.00069 -0.00175 -0.00106 2.70095 R44 2.61888 0.00020 0.00099 -0.00252 -0.00153 2.61735 R45 2.05085 -0.00004 0.00125 -0.00350 -0.00224 2.04861 R46 2.04984 0.00002 0.00110 -0.00298 -0.00188 2.04795 A1 1.54967 0.00011 -0.00062 0.00183 0.00122 1.55089 A2 1.89130 0.00033 -0.00844 0.02417 0.01573 1.90703 A3 1.78839 -0.00079 -0.00401 0.00939 0.00538 1.79376 A4 1.78551 -0.00079 -0.00454 0.01072 0.00620 1.79171 A5 1.91445 0.00043 0.00042 -0.00029 0.00011 1.91456 A6 2.10424 -0.00018 -0.00447 0.01206 0.00758 2.11182 A7 2.25262 -0.00024 0.00318 -0.00904 -0.00589 2.24672 A8 1.95774 -0.00005 0.00211 -0.00582 -0.00371 1.95404 A9 2.01068 0.00094 0.00611 -0.01469 -0.00858 2.00209 A10 2.15077 -0.00044 -0.00347 0.00858 0.00511 2.15588 A11 2.12171 -0.00050 -0.00264 0.00611 0.00348 2.12518 A12 1.92559 0.00022 0.00200 -0.00507 -0.00307 1.92251 A13 2.21861 -0.00018 -0.00351 0.00920 0.00569 2.22430 A14 2.13899 -0.00004 0.00151 -0.00413 -0.00262 2.13637 A15 1.93443 0.00001 0.00238 -0.00653 -0.00415 1.93028 A16 1.88080 -0.00013 -0.00365 0.00944 0.00579 1.88659 A17 1.91876 -0.00001 0.00117 -0.00347 -0.00231 1.91645 A18 1.92702 0.00018 -0.00253 0.00784 0.00531 1.93233 A19 1.88604 -0.00004 0.00173 -0.00481 -0.00310 1.88294 A20 1.91702 -0.00001 0.00091 -0.00252 -0.00160 1.91542 A21 1.82740 -0.00089 0.00022 -0.00132 -0.00109 1.82631 A22 1.94430 0.00084 -0.00075 0.00663 0.00589 1.95019 A23 1.95967 0.00057 -0.00505 0.01482 0.00977 1.96944 A24 1.90067 0.00120 -0.00101 0.00639 0.00532 1.90600 A25 1.96440 0.00013 0.00600 -0.01775 -0.01175 1.95265 A26 1.86808 -0.00173 0.00065 -0.00850 -0.00786 1.86022 A27 2.08228 0.00192 0.00246 -0.00244 -0.00003 2.08225 A28 2.11485 -0.00155 -0.00432 0.00922 0.00485 2.11970 A29 2.07986 -0.00033 0.00164 -0.00491 -0.00328 2.07658 A30 2.08281 -0.00009 0.00223 -0.00653 -0.00432 2.07848 A31 2.12747 0.00055 0.00097 -0.00107 -0.00012 2.12735 A32 2.06997 -0.00047 -0.00408 0.00963 0.00553 2.07549 A33 2.07192 -0.00008 0.00211 -0.00603 -0.00392 2.06799 A34 2.09220 -0.00013 -0.00037 0.00067 0.00030 2.09250 A35 2.11753 0.00021 -0.00215 0.00633 0.00415 2.12168 A36 2.04448 0.00042 -0.00436 0.01300 0.00864 2.05312 A37 2.08009 -0.00026 0.00202 -0.00638 -0.00436 2.07572 A38 2.15660 -0.00017 0.00180 -0.00553 -0.00373 2.15286 A39 2.14818 -0.00111 0.01125 -0.03301 -0.02172 2.12645 A40 2.07422 -0.00090 0.00252 -0.00836 -0.00589 2.06833 A41 2.11913 0.00004 0.00621 -0.01660 -0.01044 2.10868 A42 2.08789 0.00091 -0.00866 0.02579 0.01713 2.10502 A43 2.22630 -0.00018 -0.00100 0.00232 0.00131 2.22761 A44 2.04954 -0.00035 -0.00014 -0.00079 -0.00094 2.04860 A45 2.00734 0.00052 0.00109 -0.00146 -0.00038 2.00696 A46 1.96614 0.00003 -0.00109 0.00311 0.00201 1.96815 A47 2.19421 -0.00040 -0.00146 0.00318 0.00171 2.19592 A48 2.12147 0.00037 0.00282 -0.00701 -0.00420 2.11728 A49 1.94666 0.00008 -0.00034 0.00106 0.00071 1.94737 A50 2.10324 -0.00005 0.00168 -0.00466 -0.00297 2.10026 A51 2.23300 -0.00003 -0.00126 0.00349 0.00223 2.23523 A52 2.00445 -0.00017 -0.00007 -0.00020 -0.00027 2.00418 A53 2.09025 0.00017 -0.00148 0.00438 0.00291 2.09316 A54 2.18838 0.00000 0.00149 -0.00409 -0.00260 2.18578 A55 2.12302 0.00007 0.00249 -0.00669 -0.00420 2.11882 A56 2.08047 -0.00008 -0.00040 0.00093 0.00053 2.08100 A57 2.07969 0.00001 -0.00209 0.00576 0.00367 2.08336 A58 2.10609 -0.00002 0.00131 -0.00363 -0.00232 2.10377 A59 2.10369 0.00002 -0.00198 0.00548 0.00350 2.10719 A60 2.07331 -0.00000 0.00066 -0.00181 -0.00116 2.07215 A61 2.08932 -0.00002 0.00151 -0.00419 -0.00268 2.08665 A62 2.10349 0.00003 0.00111 -0.00298 -0.00186 2.10163 A63 2.09036 -0.00001 -0.00263 0.00717 0.00454 2.09490 A64 2.09585 0.00004 -0.00344 0.00951 0.00607 2.10192 A65 2.09201 0.00000 0.00140 -0.00384 -0.00244 2.08957 A66 2.09532 -0.00004 0.00203 -0.00567 -0.00363 2.09169 A67 2.08999 -0.00003 0.00249 -0.00690 -0.00441 2.08559 A68 2.08996 0.00000 -0.00285 0.00782 0.00497 2.09493 A69 2.10323 0.00002 0.00036 -0.00093 -0.00056 2.10267 A70 2.10539 0.00001 0.00020 -0.00053 -0.00033 2.10506 A71 2.07499 -0.00000 -0.00208 0.00570 0.00362 2.07861 A72 2.10281 -0.00001 0.00188 -0.00517 -0.00330 2.09951 A73 3.14072 -0.00003 -0.00088 0.00134 0.00046 3.14118 A74 3.14127 -0.00002 -0.00039 0.00052 0.00013 3.14140 D1 -0.00967 0.00015 0.00605 -0.01127 -0.00522 -0.01488 D2 3.07632 0.00017 0.01183 -0.02628 -0.01446 3.06186 D3 0.00226 -0.00017 -0.00754 0.01458 0.00704 0.00930 D4 3.12010 -0.00004 -0.00431 0.01003 0.00571 3.12581 D5 -2.89465 -0.00065 -0.00258 -0.00162 -0.00419 -2.89885 D6 -0.84302 0.00068 -0.00402 0.00851 0.00446 -0.83856 D7 1.25204 -0.00056 -0.00717 0.01247 0.00533 1.25737 D8 0.00370 0.00006 0.00130 -0.00232 -0.00101 0.00269 D9 3.13691 0.00003 0.00096 -0.00205 -0.00109 3.13582 D10 -0.01307 -0.00005 -0.00151 0.00322 0.00171 -0.01136 D11 3.12878 -0.00000 -0.00181 0.00488 0.00306 3.13184 D12 -0.01475 0.00000 -0.00043 0.00155 0.00113 -0.01362 D13 -3.00576 -0.00006 0.00462 -0.01463 -0.01005 -3.01581 D14 0.00686 -0.00004 -0.00053 0.00044 -0.00010 0.00676 D15 -3.12651 -0.00001 -0.00019 0.00016 -0.00003 -3.12654 D16 0.01844 0.00004 0.00137 -0.00333 -0.00196 0.01648 D17 -3.12340 0.00000 0.00165 -0.00490 -0.00323 -3.12663 D18 2.99288 0.00013 -0.00516 0.01710 0.01190 3.00479 D19 -0.14896 0.00009 -0.00488 0.01553 0.01064 -0.13832 D20 1.72164 0.00017 -0.01459 0.04217 0.02759 1.74923 D21 -0.38868 0.00003 -0.01059 0.03048 0.01989 -0.36878 D22 -2.47759 0.00013 -0.01017 0.02985 0.01969 -2.45790 D23 -1.23701 0.00003 -0.00796 0.02111 0.01314 -1.22387 D24 2.93586 -0.00012 -0.00396 0.00941 0.00545 2.94130 D25 0.84694 -0.00002 -0.00355 0.00879 0.00524 0.85218 D26 0.01459 -0.00008 -0.00274 0.00450 0.00175 0.01634 D27 -3.07403 -0.00007 -0.00812 0.01845 0.01032 -3.06371 D28 -0.01314 -0.00005 -0.00322 0.00704 0.00382 -0.00932 D29 -3.14021 0.00002 0.00023 0.00043 0.00065 -3.13956 D30 1.19981 0.00035 0.01202 -0.01797 -0.00595 1.19386 D31 -0.88143 -0.00074 0.01327 -0.02814 -0.01488 -0.89631 D32 -2.94996 0.00054 0.00941 -0.01084 -0.00141 -2.95137 D33 -3.00062 0.00031 0.00736 -0.00532 0.00203 -2.99859 D34 1.20132 -0.00078 0.00860 -0.01549 -0.00690 1.19442 D35 -0.86721 0.00050 0.00475 0.00181 0.00657 -0.86064 D36 -0.90369 0.00038 0.00803 -0.00672 0.00130 -0.90239 D37 -2.98494 -0.00071 0.00928 -0.01689 -0.00763 -2.99256 D38 1.22972 0.00057 0.00543 0.00040 0.00584 1.23556 D39 -0.05413 -0.00074 -0.06080 -0.01500 -0.07580 -0.12993 D40 -3.07533 -0.00110 -0.05880 -0.03279 -0.09163 3.11623 D41 1.95266 -0.00064 -0.06154 -0.00909 -0.07060 1.88206 D42 -1.06854 -0.00099 -0.05954 -0.02689 -0.08643 -1.15497 D43 -2.20247 -0.00082 -0.05451 -0.03183 -0.08632 -2.28879 D44 1.05952 -0.00117 -0.05251 -0.04962 -0.10215 0.95737 D45 0.13815 -0.00045 -0.00250 -0.00058 -0.00309 0.13506 D46 -2.99864 -0.00038 0.00500 -0.01835 -0.01335 -3.01199 D47 -1.91870 0.00021 -0.00340 0.00306 -0.00030 -1.91900 D48 1.22769 0.00028 0.00410 -0.01471 -0.01056 1.21713 D49 2.27693 -0.00022 -0.00614 0.01117 0.00499 2.28193 D50 -0.85986 -0.00015 0.00137 -0.00660 -0.00527 -0.86512 D51 -3.05319 0.00001 0.00489 -0.01700 -0.01211 -3.06529 D52 0.00493 -0.00013 -0.00710 0.01233 0.00524 0.01017 D53 -0.02955 0.00027 0.00251 0.00142 0.00389 -0.02566 D54 3.02857 0.00013 -0.00947 0.03075 0.02123 3.04980 D55 0.03008 -0.00058 -0.00382 -0.00102 -0.00486 0.02522 D56 3.10549 0.00029 -0.00241 0.01243 0.01000 3.11549 D57 -2.99129 -0.00109 -0.00188 -0.01896 -0.02086 -3.01214 D58 0.08413 -0.00021 -0.00048 -0.00550 -0.00600 0.07813 D59 3.13801 -0.00004 0.00476 -0.01441 -0.00964 3.12837 D60 -0.06322 -0.00007 -0.00279 0.00443 0.00163 -0.06160 D61 0.07713 0.00005 0.01609 -0.04229 -0.02621 0.05092 D62 -3.12410 0.00002 0.00854 -0.02345 -0.01494 -3.13905 D63 -3.10308 -0.00015 -0.00742 0.01532 0.00789 -3.09519 D64 0.10441 -0.00000 0.00076 -0.00226 -0.00150 0.10291 D65 0.09884 -0.00012 0.00012 -0.00351 -0.00339 0.09544 D66 -2.97686 0.00003 0.00831 -0.02109 -0.01278 -2.98964 D67 -0.04321 0.00016 0.00226 -0.00137 0.00088 -0.04233 D68 3.02933 -0.00001 -0.00633 0.01705 0.01072 3.04005 D69 3.02609 0.00085 -0.00088 0.02024 0.01932 3.04540 D70 -0.04758 -0.00001 -0.00216 0.00605 0.00390 -0.04368 D71 0.07494 0.00005 -0.00007 0.00146 0.00139 0.07632 D72 -3.12688 0.00005 0.00607 -0.01445 -0.00838 -3.13527 D73 -3.07136 -0.00002 -0.00743 0.01887 0.01144 -3.05992 D74 0.01000 -0.00001 -0.00129 0.00295 0.00167 0.01167 D75 0.00557 0.00017 0.00790 -0.01574 -0.00783 -0.00226 D76 3.13170 0.00009 0.00420 -0.00862 -0.00442 3.12727 D77 -3.11007 0.00003 0.00433 -0.01062 -0.00629 -3.11636 D78 0.01606 -0.00006 0.00063 -0.00350 -0.00288 0.01318 D79 -2.97326 -0.00004 -0.00274 0.00604 0.00330 -2.96996 D80 0.16667 -0.00003 -0.00288 0.00658 0.00369 0.17037 D81 0.18449 0.00005 0.00112 -0.00136 -0.00024 0.18425 D82 -2.95875 0.00006 0.00098 -0.00083 0.00015 -2.95860 D83 -3.13594 0.00000 0.00075 -0.00193 -0.00118 -3.13712 D84 0.02068 -0.00000 0.00189 -0.00506 -0.00317 0.01751 D85 0.00730 -0.00000 0.00089 -0.00246 -0.00157 0.00573 D86 -3.11925 -0.00001 0.00204 -0.00559 -0.00356 -3.12281 D87 3.13645 -0.00001 -0.00098 0.00246 0.00148 3.13793 D88 -0.00385 -0.00000 -0.00177 0.00470 0.00293 -0.00092 D89 -0.00676 -0.00000 -0.00111 0.00297 0.00186 -0.00490 D90 3.13613 0.00000 -0.00191 0.00521 0.00330 3.13943 D91 -0.00258 0.00000 -0.00005 0.00022 0.00017 -0.00241 D92 -3.13898 0.00000 0.00030 -0.00075 -0.00045 -3.13943 D93 3.12424 0.00001 -0.00120 0.00336 0.00216 3.12639 D94 -0.01216 0.00001 -0.00085 0.00239 0.00154 -0.01062 D95 -0.00277 -0.00000 -0.00058 0.00156 0.00098 -0.00180 D96 3.14123 0.00000 0.00005 -0.00009 -0.00004 3.14118 D97 3.13367 0.00000 -0.00092 0.00249 0.00157 3.13524 D98 -0.00552 0.00000 -0.00029 0.00084 0.00055 -0.00497 D99 0.00331 -0.00000 0.00036 -0.00105 -0.00069 0.00262 D100 -3.13997 -0.00000 0.00102 -0.00273 -0.00171 3.14150 D101 -3.14070 -0.00001 -0.00027 0.00061 0.00033 -3.14036 D102 -0.00079 -0.00000 0.00038 -0.00107 -0.00069 -0.00148 D103 0.00151 0.00000 0.00050 -0.00124 -0.00074 0.00076 D104 -3.14141 -0.00000 0.00131 -0.00351 -0.00220 3.13958 D105 -3.13839 0.00000 -0.00016 0.00044 0.00028 -3.13811 D106 0.00188 -0.00000 0.00065 -0.00182 -0.00118 0.00071 Item Value Threshold Converged? Maximum Force 0.001916 0.000002 NO RMS Force 0.000417 0.000001 NO Maximum Displacement 0.354919 0.000006 NO RMS Displacement 0.058077 0.000004 NO Predicted change in Energy=-3.342287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171129 5.316680 7.768668 2 9 0 0.007968 7.438673 1.206628 3 9 0 2.899772 10.148316 4.952310 4 8 0 2.686411 5.894239 5.057925 5 1 0 1.742981 5.720082 5.019602 6 7 0 4.807010 6.183868 1.546334 7 7 0 4.818254 8.190867 2.579293 8 7 0 4.679540 7.193166 3.482147 9 7 0 1.865647 7.704248 8.774364 10 7 0 -0.068602 9.180272 15.971558 11 6 0 4.895615 7.536951 1.435203 12 6 0 4.662790 6.006413 2.847727 13 6 0 4.404377 7.478473 4.865598 14 6 0 2.899181 7.286182 5.172416 15 6 0 2.051589 8.092008 4.125117 16 6 0 1.345685 7.399657 3.139305 17 6 0 0.671944 8.118709 2.160325 18 6 0 0.623883 9.519870 2.181198 19 6 0 1.364401 10.169708 3.141984 20 6 0 2.084940 9.487437 4.079542 21 6 0 2.538154 7.812274 6.499249 22 6 0 2.178441 7.090904 7.626099 23 6 0 1.764075 5.483455 9.402727 24 6 0 1.640248 6.827418 9.767109 25 6 0 1.279965 7.313137 11.106876 26 6 0 1.236906 6.448679 12.210363 27 6 0 0.889795 6.924757 13.464619 28 6 0 0.582539 8.283412 13.628252 29 6 0 0.627004 9.158700 12.533234 30 6 0 0.974332 8.671204 11.284212 31 6 0 0.223578 8.778189 14.920224 32 1 0 5.027161 8.051084 0.493908 33 1 0 4.546932 5.071650 3.373220 34 1 0 1.357367 6.318831 3.080086 35 1 0 -0.030915 10.034775 1.480507 36 1 0 2.554554 8.888589 6.630242 37 1 0 1.610174 4.608951 10.018980 38 1 0 1.485626 5.399351 12.101978 39 1 0 0.859097 6.255287 14.316471 40 1 0 0.388183 10.207637 12.667077 41 1 0 1.010949 9.335665 10.428865 42 1 0 4.709980 8.502033 5.066444 43 1 0 4.966336 6.794201 5.503015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.227897 0.000000 3 F 5.639814 5.452966 0.000000 4 O 2.819081 4.938808 4.260733 0.000000 5 H 2.811300 4.527979 4.577330 0.960136 0.000000 6 N 6.813025 4.971996 5.563729 4.112431 4.654778 7 N 6.495986 5.058543 3.625381 3.995355 4.638663 8 N 5.309198 5.202100 3.749916 2.853567 3.627275 9 N 2.608683 7.796931 4.653062 4.214464 4.248553 10 N 9.339762 14.867488 11.453042 11.725848 11.627557 11 C 7.243286 4.893976 4.813799 4.550076 5.107644 12 C 5.558756 5.139255 4.969191 2.967091 3.650248 13 C 4.253065 5.719971 3.065847 2.344823 3.193539 14 C 3.339090 4.910177 2.870585 1.412758 1.952645 15 C 4.581725 3.622266 2.373197 2.470490 2.553699 16 C 5.143069 2.350798 3.641058 2.782972 2.552319 17 C 6.446118 1.346422 4.108248 4.171622 3.882783 18 C 7.161047 2.379185 3.640560 5.067028 4.873121 19 C 6.753435 3.611657 2.373837 4.868077 4.844372 20 C 5.568868 4.094494 1.364711 3.772276 3.897898 21 C 2.823849 5.878202 2.825046 2.403799 2.683081 22 C 1.779958 6.785389 4.125195 2.878465 2.977013 23 C 1.692235 8.607139 6.546522 4.460579 4.389559 24 C 2.560846 8.736121 5.983064 4.913420 4.876020 25 C 3.990445 9.982417 6.967116 6.370336 6.309288 26 C 4.677911 11.116320 8.314552 7.318869 7.245275 27 C 6.055708 12.300410 9.321521 8.658078 8.573068 28 C 6.757207 12.463565 9.171663 9.142480 9.056828 29 C 6.312411 11.473174 7.975915 8.412973 8.338115 30 C 5.004419 10.198564 6.781015 7.029183 6.967445 31 C 8.180450 13.780549 10.411464 10.566346 10.472962 32 H 8.279856 5.106400 5.366704 5.564291 6.058161 33 H 5.002444 5.558697 5.565896 2.641292 3.315597 34 H 4.863056 2.566080 4.533121 2.420430 2.066137 35 H 8.163969 2.610799 4.544803 6.109486 5.855637 36 H 3.768497 6.164653 2.126392 3.384627 3.645854 37 H 2.424759 9.393186 7.617006 5.236633 5.123088 38 H 4.387975 11.182619 8.698864 7.162785 7.094304 39 H 6.743600 13.190634 10.344445 9.444052 9.354115 40 H 7.148061 11.796339 8.113521 9.043586 8.969810 41 H 4.957308 9.468590 5.849847 6.595270 6.547399 42 H 4.888175 6.175583 2.449516 3.300831 4.067496 43 H 3.889657 6.592397 3.977946 2.491203 3.431827 6 7 8 9 10 6 N 0.000000 7 N 2.257250 0.000000 8 N 2.186848 1.352699 0.000000 9 N 7.950320 6.879941 6.015543 0.000000 10 N 15.518927 14.290313 13.508472 7.597339 0.000000 11 C 1.360527 1.320050 2.086829 7.941787 15.448287 12 C 1.321330 2.206369 1.345790 6.769910 14.307145 13 C 3.585475 2.430224 1.439115 4.666324 12.093222 14 C 4.243038 3.350460 2.456692 3.770544 11.358556 15 C 4.228885 3.170770 2.850869 4.669093 12.083778 16 C 3.999558 3.605324 3.357792 5.667189 13.032173 17 C 4.606449 4.168049 4.320263 6.733664 13.871752 18 C 5.387997 4.417858 4.853284 6.950417 13.811911 19 C 5.503142 4.020141 4.468295 6.168747 12.947218 20 C 4.973970 3.376810 3.514613 5.026849 12.089340 21 C 5.686015 4.550630 3.751230 2.374887 9.919236 22 C 6.685479 5.800757 4.841310 1.338859 8.891645 23 C 8.454167 7.950933 6.817354 2.310212 7.757235 24 C 8.833101 7.976429 6.990838 1.343569 6.852100 25 C 10.252768 9.274134 8.349131 2.436514 5.382375 26 C 11.248879 10.422033 9.412106 3.711854 4.828306 27 C 12.567379 11.641570 10.681009 4.853698 3.505797 28 C 12.970234 11.833399 10.996249 5.053911 2.592186 29 C 12.125759 10.843626 10.109824 4.216488 3.508048 30 C 10.756511 9.527963 8.762727 2.833511 4.828879 31 C 14.373562 13.181600 12.377298 6.451460 1.162902 32 H 2.154661 2.100479 3.128328 8.870255 16.333999 33 H 2.154571 3.230085 2.128445 6.579683 14.032180 34 H 3.777651 3.966491 3.458749 5.882392 13.281991 35 H 6.183797 5.302996 5.854032 7.888515 14.516272 36 H 6.183461 4.692690 4.159390 2.544508 9.707019 37 H 9.191619 8.858377 7.670030 3.345922 7.690802 38 H 11.093632 10.468070 9.365913 4.065708 5.628911 39 H 13.366657 12.537254 11.526403 5.816148 3.486470 40 H 12.624883 11.200726 10.576659 4.858299 3.490520 41 H 10.160868 8.798972 8.142834 2.475763 5.648984 42 H 4.215978 2.508877 2.055250 4.740819 11.925451 43 H 4.006646 3.243571 2.079743 4.598281 11.858935 11 12 13 14 15 11 C 0.000000 12 C 2.095704 0.000000 13 C 3.465883 2.511084 0.000000 14 C 4.244454 3.186268 1.548137 0.000000 15 C 3.953759 3.577681 2.541722 1.569905 0.000000 16 C 3.940154 3.609616 3.513104 2.561204 1.396237 17 C 4.324771 4.567403 4.653973 3.837497 2.400946 18 C 4.768246 5.394572 5.066107 4.371924 2.802847 19 C 4.723768 5.319678 4.410787 3.846156 2.399086 20 C 4.323981 4.503355 3.167587 2.588992 1.396571 21 C 5.592672 4.594434 2.502604 1.472276 2.439569 22 C 6.775631 5.493719 3.567263 2.564792 3.643511 23 C 8.803683 7.186381 5.615767 4.736436 5.894098 24 C 8.973378 7.595239 5.664724 4.786082 5.796591 25 C 10.327839 9.020232 6.981607 6.151456 7.067319 26 C 11.431297 9.979541 8.064671 7.279923 8.290684 27 C 12.693629 11.304745 9.306023 8.539842 9.483593 28 C 12.954932 11.749591 9.593668 8.823971 9.617916 29 C 12.000725 10.955981 8.711162 7.927847 8.594400 30 C 10.661424 9.585412 7.374715 6.555714 7.262823 31 C 14.325306 13.158060 10.966488 10.217862 10.970269 32 H 1.080590 3.139094 4.452799 5.196327 4.694825 33 H 3.155185 1.078586 2.835545 3.294897 3.989317 34 H 4.087622 3.328275 3.717135 2.773229 2.172140 35 H 5.523756 6.334655 6.137210 5.456228 3.886532 36 H 5.856272 5.201828 2.919630 2.193566 2.676409 37 H 9.646167 7.918222 6.526797 5.684918 6.860332 38 H 11.400765 9.803268 8.075088 7.319638 8.438070 39 H 13.559616 12.085616 10.167802 9.425414 10.423976 40 H 12.393728 11.504007 9.189190 8.426740 8.955885 41 H 9.960519 9.049503 6.776020 5.949458 6.508982 42 H 3.761881 3.339618 1.086925 2.183693 2.849782 43 H 4.135670 2.786271 1.091021 2.150459 3.475436 16 17 18 19 20 16 C 0.000000 17 C 1.389016 0.000000 18 C 2.436035 1.402140 0.000000 19 C 2.770115 2.376920 1.376142 0.000000 20 C 2.406111 2.748339 2.395715 1.365168 0.000000 21 C 3.589075 4.733171 5.022537 4.266898 2.977676 22 C 4.573853 5.761997 6.161450 5.499907 4.281375 23 C 6.563333 7.783940 8.351238 7.830556 6.668668 24 C 6.658980 7.776131 8.113467 7.425582 6.294590 25 C 7.968312 9.003301 9.217800 8.462070 7.399932 26 C 9.121420 10.203502 10.506768 9.802949 8.721437 27 C 10.346279 11.369260 11.581058 10.831055 9.801805 28 C 10.553740 11.469458 11.513712 10.683222 9.740880 29 C 9.584187 10.425011 10.358335 9.474253 8.584786 30 C 8.251924 9.145601 9.149203 8.288157 7.335323 31 C 11.914258 12.784795 12.766876 11.914896 11.022164 32 H 4.579929 4.663629 4.938941 4.991662 4.855569 33 H 3.965138 5.076536 6.049619 6.014330 5.104848 34 H 1.082510 2.134321 3.404797 3.851380 3.401225 35 H 3.404480 2.151156 1.088511 2.173850 3.395793 36 H 3.983080 4.910916 4.890807 3.902008 2.661808 37 H 7.428858 8.657780 9.301652 8.847344 7.700776 38 H 9.184243 10.338929 10.776973 10.151477 9.023918 39 H 11.246128 12.299564 12.568917 11.851041 10.804823 40 H 9.978978 10.716155 10.511053 9.575063 8.783133 41 H 7.549693 8.364488 8.258799 7.342968 6.441303 42 H 4.030828 4.989810 5.104588 4.204471 2.972512 43 H 4.366099 5.600867 6.109062 5.471969 4.193118 21 22 23 24 25 21 C 0.000000 22 C 1.385481 0.000000 23 C 3.801682 2.431461 0.000000 24 C 3.529177 2.223286 1.397978 0.000000 25 C 4.802334 3.601730 2.546806 1.469933 0.000000 26 C 6.014106 4.723814 3.015358 2.505119 1.402436 27 C 7.212570 5.981349 4.397804 3.774154 2.421162 28 C 7.407367 6.324145 5.204886 4.259940 2.790192 29 C 6.471039 5.546414 4.959882 3.756725 2.422180 30 C 5.106778 4.162814 3.784894 2.478829 1.403284 31 C 8.786529 7.737744 6.608417 5.689206 4.219473 32 H 6.505098 7.739851 9.828912 9.947904 11.279235 33 H 4.617171 5.270116 6.653484 7.239707 8.689464 34 H 3.913477 4.683641 6.390545 6.712299 8.088510 35 H 6.060314 7.163514 9.311181 9.041444 10.089237 36 H 1.084382 2.089226 4.461667 3.863201 4.913948 37 H 4.848807 3.494124 1.080838 2.232921 2.933458 38 H 6.190362 4.834753 2.714878 2.741331 2.166819 39 H 8.145699 6.870226 5.055649 4.651261 3.405536 40 H 6.957172 6.191164 5.904824 4.626377 3.406997 41 H 4.482740 3.775908 4.057053 2.669314 2.150043 42 H 2.691751 3.866757 6.049258 5.858655 7.047361 43 H 2.815141 3.516799 5.213472 5.408000 6.727695 26 27 28 29 30 26 C 0.000000 27 C 1.385747 0.000000 28 C 2.409326 1.402542 0.000000 29 C 2.796505 2.434550 1.402558 0.000000 30 C 2.422048 2.794888 2.407988 1.385043 0.000000 31 C 3.714404 2.449049 1.429283 2.450564 3.714251 32 H 12.418094 13.661104 13.867935 12.865985 11.542991 33 H 9.536645 10.892429 11.454148 10.769200 9.397024 34 H 9.131995 10.412699 10.757497 9.897489 8.543305 35 H 11.384080 12.415268 12.288666 11.106897 9.948995 36 H 6.231141 7.303203 7.295699 6.215604 4.919736 37 H 2.885496 4.213589 5.252098 5.290397 4.301977 38 H 1.083835 2.130416 3.385688 3.880196 3.411039 39 H 2.148448 1.083874 2.159495 3.415202 3.878727 40 H 3.880552 3.415405 2.159693 1.084075 2.148607 41 H 3.399924 3.878525 3.395121 2.146416 1.083729 42 H 8.204516 9.360073 9.507266 8.535506 7.255641 43 H 7.682223 8.945523 9.351732 8.593290 7.271965 31 32 33 34 35 31 C 0.000000 32 H 15.222408 0.000000 33 H 12.874904 4.171101 0.000000 34 H 12.145896 4.812110 3.437254 0.000000 35 H 13.500733 5.522006 7.012251 4.277174 0.000000 36 H 8.612169 6.668568 5.398777 4.543184 5.875216 37 H 6.582354 10.688830 7.280438 7.150934 10.248818 38 H 4.577317 12.422618 9.255820 9.069533 11.687716 39 H 2.670849 14.548570 11.608440 11.247607 13.410393 40 H 2.673405 13.204427 11.403918 10.390983 11.195753 41 H 4.593805 10.792751 8.970347 7.951468 9.035892 42 H 10.830561 4.605653 3.828984 4.466766 6.138756 43 H 10.729110 5.164747 2.771120 4.372782 7.187101 36 37 38 39 40 36 H 0.000000 37 H 5.539919 0.000000 38 H 6.577027 2.231395 0.000000 39 H 8.299818 4.662935 2.455432 0.000000 40 H 6.548009 6.312762 4.964206 4.308518 0.000000 41 H 4.124576 4.782143 4.303393 4.962385 2.481485 42 H 2.690864 7.020862 8.337975 10.268406 8.908234 43 H 3.387300 6.035983 7.589945 9.738421 9.161595 41 42 43 41 H 0.000000 42 H 6.567597 0.000000 43 H 6.809414 1.781292 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3413116 0.0579897 0.0549670 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4979659858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.4531750765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000800 0.007153 -0.003787 Rot= 1.000000 -0.000280 0.000089 -0.000244 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3296 234. Error on total polarization charges = 0.00488 SCF Done: E(RAPFD) = -1753.57397890 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001240351 -0.000144333 -0.002174368 2 9 0.000014179 0.001101055 0.001354357 3 9 0.001553687 0.000218071 -0.000532323 4 8 0.006414918 0.000833659 0.001179752 5 1 -0.006561044 0.000030608 -0.000355511 6 7 0.000065728 -0.002374435 0.000328164 7 7 -0.000266137 0.003511110 0.002176157 8 7 0.000498626 0.002934970 -0.001278492 9 7 -0.000438286 -0.001330388 0.000894474 10 7 0.000144280 -0.000234328 -0.000546315 11 6 -0.001026355 -0.004214340 0.006162753 12 6 0.000988714 0.001193957 -0.005465236 13 6 -0.001420918 -0.000419012 -0.002574545 14 6 -0.000855750 0.002262452 -0.000520777 15 6 0.000682835 0.000768801 0.000612305 16 6 -0.000635186 0.000724282 0.000498916 17 6 0.000068751 0.000044352 -0.001985580 18 6 0.000975494 -0.001050800 0.000108196 19 6 -0.001050173 -0.002085325 -0.000598263 20 6 0.000458059 -0.000518940 0.000464691 21 6 -0.000310913 -0.001529592 0.001897485 22 6 0.000594552 0.000733205 -0.001066360 23 6 -0.001244065 0.001116246 0.000984900 24 6 0.000480637 -0.000031984 0.000614045 25 6 0.000166758 -0.000350657 -0.000427388 26 6 -0.000374349 0.001792323 -0.000378664 27 6 -0.000104369 0.001468817 -0.000996178 28 6 -0.000209425 0.000130693 0.000817571 29 6 0.000251131 -0.001999825 0.000370768 30 6 0.000284848 -0.001227117 -0.000259704 31 6 -0.000322548 0.000474886 0.001337274 32 1 -0.000058867 0.000029436 -0.000160049 33 1 -0.000137053 -0.000938816 -0.000426329 34 1 0.000322933 -0.000562540 -0.000503990 35 1 -0.000399829 0.000171821 -0.000225038 36 1 -0.000364559 -0.000288086 -0.000516703 37 1 -0.000375195 -0.000364710 0.000714210 38 1 0.000384398 -0.000930173 -0.000400733 39 1 -0.000154585 -0.000062054 0.000939474 40 1 -0.000204412 0.000591833 0.000528258 41 1 0.000261806 0.000072583 -0.000872701 42 1 -0.000323350 0.001271945 -0.000506482 43 1 0.000984683 -0.000819650 0.000787978 ------------------------------------------------------------------- Cartesian Forces: Max 0.006561044 RMS 0.001508129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006455811 RMS 0.001115699 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 DE= 4.48D-04 DEPred=-3.34D-04 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.74D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00861 0.01149 0.01166 0.01208 Eigenvalues --- 0.01452 0.01528 0.01554 0.01620 0.01690 Eigenvalues --- 0.01691 0.01733 0.01791 0.01831 0.01930 Eigenvalues --- 0.02029 0.02062 0.02065 0.02110 0.02124 Eigenvalues --- 0.02132 0.02164 0.02166 0.02166 0.02183 Eigenvalues --- 0.02197 0.02200 0.02205 0.02241 0.02255 Eigenvalues --- 0.02260 0.02320 0.02449 0.02458 0.02516 Eigenvalues --- 0.02553 0.03033 0.04629 0.05540 0.06046 Eigenvalues --- 0.06901 0.07594 0.09198 0.12643 0.14455 Eigenvalues --- 0.15980 0.15994 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16167 Eigenvalues --- 0.16671 0.18499 0.20017 0.22002 0.22051 Eigenvalues --- 0.22172 0.22977 0.23466 0.23596 0.23653 Eigenvalues --- 0.23692 0.24102 0.24590 0.24870 0.24961 Eigenvalues --- 0.24970 0.24982 0.24997 0.24998 0.25000 Eigenvalues --- 0.26121 0.27035 0.27347 0.28044 0.29687 Eigenvalues --- 0.34359 0.34456 0.34902 0.35001 0.35264 Eigenvalues --- 0.35302 0.35329 0.35419 0.35456 0.35526 Eigenvalues --- 0.35755 0.35769 0.35793 0.35834 0.35944 Eigenvalues --- 0.40038 0.41007 0.41536 0.42292 0.42335 Eigenvalues --- 0.42555 0.43815 0.44364 0.45318 0.45377 Eigenvalues --- 0.46140 0.46490 0.46524 0.46932 0.47561 Eigenvalues --- 0.48198 0.48549 0.51434 0.51600 0.52124 Eigenvalues --- 0.53819 0.53995 0.54891 0.55940 0.56681 Eigenvalues --- 0.60424 0.64593 1.26183 RFO step: Lambda=-1.64992076D-04 EMin= 2.32892180D-03 Quartic linear search produced a step of -0.71616. Iteration 1 RMS(Cart)= 0.05318026 RMS(Int)= 0.00097273 Iteration 2 RMS(Cart)= 0.00152377 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36363 0.00010 0.00521 -0.00304 0.00217 3.36581 R2 3.19786 0.00231 0.01160 -0.00433 0.00727 3.20513 R3 2.54437 -0.00152 -0.00674 0.00297 -0.00377 2.54060 R4 2.57893 0.00069 -0.00765 0.00453 -0.00312 2.57581 R5 1.81439 0.00646 0.01340 -0.00355 0.00985 1.82424 R6 2.66973 -0.00090 0.00377 -0.00296 0.00080 2.67053 R7 2.57102 -0.00075 -0.00138 0.00014 -0.00123 2.56979 R8 2.49695 -0.00460 -0.00685 0.00118 -0.00567 2.49128 R9 2.55623 -0.00314 -0.00087 -0.00153 -0.00240 2.55383 R10 2.49453 0.00003 -0.00096 0.00052 -0.00044 2.49409 R11 2.54318 0.00299 0.00550 -0.00106 0.00444 2.54761 R12 2.71953 -0.00130 -0.00414 0.00127 -0.00287 2.71666 R13 2.53008 0.00069 -0.00256 0.00189 -0.00067 2.52941 R14 2.53898 -0.00005 0.00237 -0.00141 0.00097 2.53995 R15 2.19757 -0.00061 -0.00055 0.00015 -0.00041 2.19716 R16 2.04202 0.00015 0.00122 -0.00058 0.00064 2.04266 R17 2.03823 0.00062 0.00242 -0.00079 0.00163 2.03986 R18 2.92556 -0.00047 -0.00186 0.00082 -0.00104 2.92451 R19 2.05399 0.00101 0.00248 -0.00077 0.00171 2.05570 R20 2.06173 0.00148 0.00423 -0.00085 0.00337 2.06511 R21 2.96669 -0.00115 -0.00267 0.00007 -0.00260 2.96409 R22 2.78220 0.00063 0.00011 -0.00005 0.00007 2.78226 R23 2.63850 0.00085 0.00154 0.00010 0.00165 2.64015 R24 2.63914 -0.00133 -0.00106 -0.00056 -0.00162 2.63751 R25 2.62486 0.00004 0.00062 -0.00035 0.00028 2.62514 R26 2.04565 0.00059 0.00185 -0.00060 0.00125 2.04689 R27 2.64966 -0.00186 -0.00036 -0.00134 -0.00169 2.64797 R28 2.60053 -0.00071 -0.00801 0.00405 -0.00397 2.59656 R29 2.05699 0.00047 0.00112 -0.00017 0.00095 2.05793 R30 2.57979 0.00018 -0.00344 0.00205 -0.00141 2.57839 R31 2.61818 0.00012 0.00269 -0.00143 0.00126 2.61944 R32 2.04918 -0.00035 0.00021 -0.00001 0.00020 2.04938 R33 2.64180 -0.00062 -0.00564 0.00274 -0.00290 2.63890 R34 2.04249 0.00076 0.00189 -0.00032 0.00157 2.04406 R35 2.77777 -0.00002 -0.00024 0.00013 -0.00011 2.77766 R36 2.65022 -0.00053 -0.00110 0.00022 -0.00089 2.64933 R37 2.65182 -0.00111 -0.00142 -0.00009 -0.00151 2.65031 R38 2.61868 0.00114 0.00109 0.00026 0.00134 2.62003 R39 2.04815 0.00103 0.00330 -0.00085 0.00246 2.05061 R40 2.65042 -0.00089 -0.00111 -0.00009 -0.00120 2.64922 R41 2.04823 0.00078 0.00250 -0.00064 0.00186 2.05009 R42 2.65045 -0.00049 -0.00084 0.00008 -0.00076 2.64969 R43 2.70095 0.00084 0.00118 0.00008 0.00126 2.70222 R44 2.61735 0.00135 0.00170 0.00006 0.00177 2.61912 R45 2.04861 0.00068 0.00237 -0.00067 0.00171 2.05031 R46 2.04795 0.00074 0.00202 -0.00040 0.00162 2.04957 A1 1.55089 0.00003 -0.00125 0.00085 -0.00043 1.55046 A2 1.90703 -0.00220 -0.01643 0.00478 -0.01165 1.89539 A3 1.79376 -0.00298 -0.00630 -0.00174 -0.00804 1.78572 A4 1.79171 -0.00395 -0.00721 -0.00187 -0.00909 1.78262 A5 1.91456 0.00120 0.00018 0.00191 0.00210 1.91666 A6 2.11182 -0.00257 -0.00816 0.00083 -0.00731 2.10451 A7 2.24672 0.00137 0.00616 -0.00185 0.00436 2.25108 A8 1.95404 0.00110 0.00394 -0.00078 0.00314 1.95718 A9 2.00209 0.00466 0.00988 0.00183 0.01172 2.01381 A10 2.15588 -0.00238 -0.00578 -0.00055 -0.00633 2.14955 A11 2.12518 -0.00228 -0.00410 -0.00129 -0.00539 2.11979 A12 1.92251 0.00106 0.00342 -0.00013 0.00329 1.92580 A13 2.22430 -0.00137 -0.00622 0.00068 -0.00554 2.21876 A14 2.13637 0.00031 0.00280 -0.00055 0.00225 2.13862 A15 1.93028 0.00125 0.00443 -0.00072 0.00371 1.93399 A16 1.88659 -0.00080 -0.00638 -0.00087 -0.00725 1.87934 A17 1.91645 -0.00017 0.00237 0.00069 0.00307 1.91952 A18 1.93233 -0.00097 -0.00535 -0.00033 -0.00569 1.92664 A19 1.88294 0.00030 0.00327 0.00118 0.00446 1.88740 A20 1.91542 0.00040 0.00170 0.00007 0.00177 1.91719 A21 1.82631 0.00206 0.00092 0.00141 0.00232 1.82864 A22 1.95019 -0.00047 -0.00467 0.00268 -0.00198 1.94821 A23 1.96944 -0.00243 -0.01009 0.00056 -0.00953 1.95992 A24 1.90600 -0.00265 -0.00443 0.00086 -0.00351 1.90249 A25 1.95265 0.00049 0.01208 -0.00455 0.00753 1.96017 A26 1.86022 0.00283 0.00603 -0.00095 0.00511 1.86532 A27 2.08225 -0.00086 0.00152 0.00016 0.00170 2.08395 A28 2.11970 0.00090 -0.00612 0.00211 -0.00399 2.11571 A29 2.07658 -0.00008 0.00335 -0.00216 0.00120 2.07778 A30 2.07848 0.00056 0.00446 -0.00160 0.00292 2.08140 A31 2.12735 -0.00006 0.00068 0.00048 0.00121 2.12856 A32 2.07549 -0.00050 -0.00645 0.00145 -0.00496 2.07053 A33 2.06799 0.00074 0.00410 -0.00138 0.00272 2.07071 A34 2.09250 -0.00026 -0.00044 -0.00031 -0.00075 2.09175 A35 2.12168 -0.00050 -0.00429 0.00164 -0.00264 2.11905 A36 2.05312 -0.00024 -0.00885 0.00449 -0.00436 2.04876 A37 2.07572 0.00007 0.00436 -0.00248 0.00190 2.07762 A38 2.15286 0.00016 0.00378 -0.00190 0.00189 2.15476 A39 2.12645 0.00152 0.02243 -0.01066 0.01173 2.13818 A40 2.06833 0.00056 0.00576 -0.00337 0.00241 2.07074 A41 2.10868 0.00066 0.01128 -0.00496 0.00634 2.11502 A42 2.10502 -0.00128 -0.01756 0.00836 -0.00923 2.09579 A43 2.22761 -0.00207 -0.00155 -0.00213 -0.00368 2.22393 A44 2.04860 0.00067 0.00059 -0.00025 0.00034 2.04894 A45 2.00696 0.00140 0.00094 0.00239 0.00333 2.01029 A46 1.96815 -0.00071 -0.00211 0.00040 -0.00172 1.96643 A47 2.19592 -0.00100 -0.00211 -0.00050 -0.00260 2.19332 A48 2.11728 0.00173 0.00473 0.00011 0.00485 2.12213 A49 1.94737 -0.00006 -0.00072 0.00039 -0.00036 1.94701 A50 2.10026 0.00047 0.00316 -0.00073 0.00243 2.10269 A51 2.23523 -0.00040 -0.00237 0.00051 -0.00186 2.23337 A52 2.00418 -0.00035 0.00015 -0.00075 -0.00062 2.00357 A53 2.09316 -0.00021 -0.00299 0.00144 -0.00154 2.09161 A54 2.18578 0.00056 0.00277 -0.00073 0.00204 2.18782 A55 2.11882 0.00120 0.00453 -0.00080 0.00373 2.12255 A56 2.08100 -0.00040 -0.00062 -0.00022 -0.00085 2.08015 A57 2.08336 -0.00079 -0.00390 0.00102 -0.00289 2.08048 A58 2.10377 0.00050 0.00246 -0.00066 0.00181 2.10558 A59 2.10719 -0.00058 -0.00372 0.00098 -0.00274 2.10446 A60 2.07215 0.00008 0.00123 -0.00032 0.00091 2.07306 A61 2.08665 0.00058 0.00284 -0.00076 0.00208 2.08873 A62 2.10163 0.00027 0.00202 -0.00029 0.00173 2.10335 A63 2.09490 -0.00085 -0.00486 0.00105 -0.00381 2.09109 A64 2.10192 -0.00132 -0.00645 0.00170 -0.00475 2.09717 A65 2.08957 0.00055 0.00260 -0.00064 0.00197 2.09154 A66 2.09169 0.00077 0.00385 -0.00106 0.00278 2.09447 A67 2.08559 0.00092 0.00468 -0.00123 0.00345 2.08903 A68 2.09493 -0.00092 -0.00530 0.00124 -0.00406 2.09087 A69 2.10267 0.00000 0.00062 -0.00001 0.00062 2.10328 A70 2.10506 0.00011 0.00036 -0.00007 0.00029 2.10535 A71 2.07861 -0.00059 -0.00386 0.00091 -0.00296 2.07565 A72 2.09951 0.00048 0.00351 -0.00084 0.00267 2.10218 A73 3.14118 -0.00005 -0.00087 -0.00105 -0.00191 3.13926 A74 3.14140 -0.00002 -0.00033 -0.00053 -0.00086 3.14054 D1 -0.01488 0.00040 0.00744 0.00782 0.01526 0.00037 D2 3.06186 0.00069 0.01759 0.00810 0.02570 3.08756 D3 0.00930 -0.00048 -0.00965 -0.00867 -0.01832 -0.00902 D4 3.12581 -0.00019 -0.00673 -0.00164 -0.00836 3.11745 D5 -2.89885 0.00102 0.00142 -0.00226 -0.00084 -2.89969 D6 -0.83856 -0.00116 -0.00565 0.00097 -0.00466 -0.84322 D7 1.25737 0.00045 -0.00820 0.00207 -0.00615 1.25122 D8 0.00269 0.00015 0.00152 0.00139 0.00291 0.00559 D9 3.13582 0.00009 0.00137 0.00071 0.00208 3.13790 D10 -0.01136 -0.00011 -0.00215 -0.00065 -0.00279 -0.01415 D11 3.13184 -0.00015 -0.00330 0.00014 -0.00314 3.12870 D12 -0.01362 0.00005 -0.00107 0.00100 -0.00009 -0.01371 D13 -3.01581 -0.00011 0.01002 -0.00493 0.00516 -3.01064 D14 0.00676 -0.00011 -0.00026 -0.00151 -0.00176 0.00500 D15 -3.12654 -0.00005 -0.00010 -0.00084 -0.00094 -3.12748 D16 0.01648 0.00009 0.00224 -0.00019 0.00205 0.01852 D17 -3.12663 0.00013 0.00332 -0.00094 0.00237 -3.12426 D18 3.00479 -0.00014 -0.01168 0.00664 -0.00500 2.99979 D19 -0.13832 -0.00010 -0.01060 0.00589 -0.00468 -0.14300 D20 1.74923 -0.00081 -0.02868 0.00457 -0.02411 1.72512 D21 -0.36878 0.00013 -0.02072 0.00597 -0.01475 -0.38354 D22 -2.45790 0.00023 -0.02032 0.00601 -0.01432 -2.47222 D23 -1.22387 -0.00089 -0.01428 -0.00299 -0.01726 -1.24113 D24 2.94130 0.00005 -0.00632 -0.00158 -0.00790 2.93340 D25 0.85218 0.00015 -0.00592 -0.00154 -0.00746 0.84472 D26 0.01634 -0.00017 -0.00293 -0.00465 -0.00758 0.00876 D27 -3.06371 -0.00035 -0.01236 -0.00489 -0.01724 -3.08095 D28 -0.00932 -0.00021 -0.00470 -0.00213 -0.00683 -0.01615 D29 -3.13956 -0.00001 -0.00033 0.00167 0.00135 -3.13821 D30 1.19386 0.00082 0.01161 0.02199 0.03361 1.22747 D31 -0.89631 0.00156 0.01877 0.01764 0.03641 -0.85990 D32 -2.95137 -0.00054 0.00677 0.02101 0.02777 -2.92360 D33 -2.99859 -0.00000 0.00304 0.02022 0.02327 -2.97531 D34 1.19442 0.00075 0.01020 0.01587 0.02607 1.22049 D35 -0.86064 -0.00136 -0.00180 0.01924 0.01743 -0.84321 D36 -0.90239 0.00009 0.00398 0.02084 0.02483 -0.87756 D37 -2.99256 0.00084 0.01114 0.01649 0.02763 -2.96493 D38 1.23556 -0.00126 -0.00086 0.01986 0.01899 1.25455 D39 -0.12993 0.00012 0.01711 0.03237 0.04948 -0.08045 D40 3.11623 0.00066 0.02966 0.03129 0.06098 -3.10598 D41 1.88206 0.00075 0.01293 0.03615 0.04906 1.93112 D42 -1.15497 0.00129 0.02549 0.03508 0.06056 -1.09440 D43 -2.28879 0.00152 0.02849 0.03063 0.05911 -2.22968 D44 0.95737 0.00205 0.04104 0.02956 0.07062 1.02798 D45 0.13506 0.00044 0.00068 -0.00408 -0.00338 0.13168 D46 -3.01199 0.00067 0.01262 -0.00316 0.00946 -3.00253 D47 -1.91900 -0.00089 -0.00187 -0.00314 -0.00504 -1.92404 D48 1.21713 -0.00066 0.01007 -0.00222 0.00781 1.22494 D49 2.28193 0.00029 -0.00733 -0.00101 -0.00831 2.27362 D50 -0.86512 0.00052 0.00461 -0.00010 0.00453 -0.86059 D51 -3.06529 0.00018 0.01166 -0.00186 0.00979 -3.05550 D52 0.01017 0.00011 -0.00809 0.00413 -0.00395 0.00622 D53 -0.02566 -0.00028 -0.00125 -0.00055 -0.00177 -0.02744 D54 3.04980 -0.00035 -0.02100 0.00543 -0.01552 3.03428 D55 0.02522 0.00079 0.00115 0.00077 0.00193 0.02715 D56 3.11549 -0.00036 -0.00864 0.00113 -0.00749 3.10800 D57 -3.01214 0.00137 0.01379 -0.00044 0.01337 -2.99878 D58 0.07813 0.00022 0.00400 -0.00007 0.00395 0.08208 D59 3.12837 0.00052 0.00981 0.00250 0.01228 3.14065 D60 -0.06160 0.00005 -0.00287 0.00125 -0.00163 -0.06323 D61 0.05092 0.00058 0.02861 -0.00328 0.02535 0.07627 D62 -3.13905 0.00010 0.01592 -0.00452 0.01144 -3.12761 D63 -3.09519 -0.00035 -0.01019 -0.00183 -0.01203 -3.10721 D64 0.10291 -0.00024 0.00154 -0.00378 -0.00224 0.10067 D65 0.09544 0.00011 0.00250 -0.00054 0.00196 0.09740 D66 -2.98964 0.00022 0.01423 -0.00249 0.01175 -2.97790 D67 -0.04233 -0.00015 0.00075 -0.00030 0.00044 -0.04189 D68 3.04005 -0.00027 -0.01155 0.00173 -0.00983 3.03023 D69 3.04540 -0.00125 -0.01437 0.00102 -0.01332 3.03209 D70 -0.04368 -0.00007 -0.00411 0.00059 -0.00352 -0.04720 D71 0.07632 -0.00006 -0.00104 0.00043 -0.00060 0.07572 D72 -3.13527 0.00017 0.00972 0.00074 0.01045 -3.12481 D73 -3.05992 -0.00028 -0.01274 -0.00046 -0.01320 -3.07312 D74 0.01167 -0.00006 -0.00198 -0.00015 -0.00214 0.00953 D75 -0.00226 0.00050 0.01044 0.00824 0.01868 0.01642 D76 3.12727 0.00029 0.00573 0.00422 0.00996 3.13723 D77 -3.11636 0.00017 0.00715 0.00056 0.00772 -3.10864 D78 0.01318 -0.00004 0.00244 -0.00346 -0.00101 0.01217 D79 -2.96996 -0.00010 -0.00404 -0.00122 -0.00526 -2.97522 D80 0.17037 -0.00012 -0.00441 -0.00135 -0.00576 0.16461 D81 0.18425 0.00013 0.00086 0.00300 0.00386 0.18812 D82 -2.95860 0.00010 0.00049 0.00287 0.00336 -2.95524 D83 -3.13712 -0.00000 0.00130 -0.00054 0.00076 -3.13637 D84 0.01751 0.00004 0.00343 -0.00086 0.00257 0.02008 D85 0.00573 0.00002 0.00167 -0.00041 0.00126 0.00699 D86 -3.12281 0.00006 0.00379 -0.00073 0.00307 -3.11975 D87 3.13793 -0.00001 -0.00166 0.00043 -0.00123 3.13670 D88 -0.00092 -0.00004 -0.00318 0.00074 -0.00244 -0.00336 D89 -0.00490 -0.00004 -0.00201 0.00030 -0.00171 -0.00661 D90 3.13943 -0.00006 -0.00353 0.00061 -0.00292 3.13651 D91 -0.00241 0.00000 -0.00015 0.00016 0.00001 -0.00240 D92 -3.13943 0.00002 0.00051 0.00010 0.00061 -3.13882 D93 3.12639 -0.00004 -0.00228 0.00048 -0.00179 3.12460 D94 -0.01062 -0.00002 -0.00162 0.00042 -0.00120 -0.01182 D95 -0.00180 -0.00002 -0.00106 0.00020 -0.00086 -0.00265 D96 3.14118 0.00002 0.00006 0.00022 0.00029 3.14147 D97 3.13524 -0.00003 -0.00169 0.00026 -0.00143 3.13380 D98 -0.00497 0.00000 -0.00057 0.00028 -0.00029 -0.00526 D99 0.00262 0.00000 0.00071 -0.00030 0.00041 0.00303 D100 3.14150 0.00004 0.00185 -0.00023 0.00162 -3.14006 D101 -3.14036 -0.00003 -0.00041 -0.00033 -0.00074 -3.14110 D102 -0.00148 0.00001 0.00073 -0.00025 0.00047 -0.00101 D103 0.00076 0.00003 0.00084 0.00005 0.00089 0.00165 D104 3.13958 0.00005 0.00237 -0.00026 0.00211 -3.14150 D105 -3.13811 -0.00001 -0.00030 -0.00003 -0.00033 -3.13843 D106 0.00071 0.00002 0.00124 -0.00034 0.00090 0.00161 Item Value Threshold Converged? Maximum Force 0.006456 0.000002 NO RMS Force 0.001116 0.000001 NO Maximum Displacement 0.276794 0.000006 NO RMS Displacement 0.053236 0.000004 NO Predicted change in Energy=-1.329985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197113 5.318365 7.773133 2 9 0 -0.095921 7.393405 1.311249 3 9 0 3.046245 10.127285 4.832740 4 8 0 2.702809 5.892926 5.086359 5 1 0 1.751082 5.733152 5.062205 6 7 0 4.782521 6.246441 1.505636 7 7 0 4.789092 8.236089 2.587835 8 7 0 4.681361 7.214617 3.466102 9 7 0 1.892316 7.701758 8.787060 10 7 0 -0.112720 9.183100 15.966684 11 6 0 4.849835 7.602628 1.431569 12 6 0 4.665566 6.041152 2.802620 13 6 0 4.425310 7.470278 4.857418 14 6 0 2.923733 7.285375 5.183142 15 6 0 2.071664 8.080180 4.133123 16 6 0 1.306851 7.378405 3.197984 17 6 0 0.635567 8.081144 2.205352 18 6 0 0.648054 9.481792 2.166436 19 6 0 1.445178 10.132276 3.077179 20 6 0 2.167860 9.468379 4.025138 21 6 0 2.570211 7.816102 6.510188 22 6 0 2.211002 7.094265 7.637720 23 6 0 1.753710 5.480640 9.402169 24 6 0 1.647928 6.822541 9.773877 25 6 0 1.277362 7.308039 11.110851 26 6 0 1.206463 6.444235 12.212816 27 6 0 0.848721 6.922803 13.463920 28 6 0 0.557872 8.284216 13.629148 29 6 0 0.631529 9.158131 12.535121 30 6 0 0.989736 8.669140 11.288723 31 6 0 0.188397 8.781463 14.917942 32 1 0 4.954817 8.139351 0.499197 33 1 0 4.569787 5.090984 3.305825 34 1 0 1.278116 6.295814 3.177384 35 1 0 -0.011539 9.997156 1.469813 36 1 0 2.580837 8.893228 6.635878 37 1 0 1.576349 4.605233 10.012260 38 1 0 1.444056 5.390961 12.104737 39 1 0 0.797000 6.253008 14.315755 40 1 0 0.406579 10.210937 12.669936 41 1 0 1.050607 9.334225 10.434156 42 1 0 4.735923 8.491268 5.068300 43 1 0 4.996019 6.773513 5.476317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.163780 0.000000 3 F 5.700232 5.454191 0.000000 4 O 2.793672 4.933132 4.255827 0.000000 5 H 2.778511 4.498615 4.586775 0.965348 0.000000 6 N 6.843039 5.015228 5.398631 4.155930 4.701306 7 N 6.489899 5.118900 3.413756 4.010687 4.649377 8 N 5.321445 5.243833 3.609008 2.878674 3.650866 9 N 2.607970 7.741829 4.780312 4.198090 4.215436 10 N 9.349105 14.764317 11.611858 11.710418 11.588077 11 C 7.243634 4.951641 4.603780 4.570590 5.126279 12 C 5.596577 5.169578 4.841494 3.014937 3.700649 13 C 4.254055 5.746543 2.993679 2.346798 3.195472 14 C 3.332441 4.911368 2.866050 1.413184 1.949137 15 C 4.570890 3.623956 2.372743 2.468012 2.544505 16 C 5.095912 2.351120 3.640639 2.778724 2.525771 17 C 6.408710 1.344425 4.111110 4.166772 3.862519 18 C 7.153234 2.376174 3.643783 5.062403 4.863585 19 C 6.766914 3.604845 2.376012 4.857008 4.835928 20 C 5.592042 4.098221 1.363061 3.767788 3.898864 21 C 2.823636 5.857978 2.895170 2.396555 2.665766 22 C 1.781109 6.740594 4.214826 2.862609 2.949140 23 C 1.696083 8.517206 6.643917 4.438128 4.347304 24 C 2.562640 8.659271 6.106674 4.893852 4.837072 25 C 3.993132 9.895726 7.105757 6.350507 6.268237 26 C 4.686123 11.020040 8.450750 7.302696 7.206489 27 C 6.064440 12.198411 9.465469 8.641864 8.533366 28 C 6.765817 12.367361 9.325540 9.126788 9.017992 29 C 6.314379 11.385023 8.129994 8.392605 8.296286 30 C 5.004480 10.117121 6.930738 7.007945 6.925979 31 C 8.190011 13.680265 10.568342 10.551111 10.434066 32 H 8.274844 5.169701 5.135574 5.582116 6.072459 33 H 5.063411 5.572100 5.478774 2.701670 3.382654 34 H 4.787575 2.564204 4.532842 2.415835 2.023076 35 H 8.154819 2.609939 4.547115 6.106701 5.847550 36 H 3.770973 6.145419 2.234012 3.379008 3.626434 37 H 2.430554 9.288594 7.712397 5.214553 5.079938 38 H 4.397176 11.085157 8.825062 7.148010 7.057522 39 H 6.755722 13.084915 10.487932 9.430987 9.317119 40 H 7.149961 11.713700 8.270216 9.023775 8.929491 41 H 4.952035 9.397273 5.998948 6.570482 6.505094 42 H 4.881495 6.218316 2.363694 3.299282 4.064052 43 H 3.902140 6.607565 3.932378 2.487230 3.432704 6 7 8 9 10 6 N 0.000000 7 N 2.264927 0.000000 8 N 2.188841 1.351431 0.000000 9 N 7.968084 6.863469 6.027327 0.000000 10 N 15.547001 14.279992 13.532283 7.600101 0.000000 11 C 1.359875 1.319816 2.078043 7.928430 15.440026 12 C 1.318328 2.208878 1.348138 6.801621 14.352575 13 C 3.586058 2.422769 1.437596 4.680997 12.122016 14 C 4.249532 3.334522 2.458148 3.771660 11.362490 15 C 4.197026 3.129957 2.829246 4.672740 12.083921 16 C 4.028109 3.637843 3.389105 5.628951 12.973503 17 C 4.588351 4.173975 4.325368 6.711351 13.825646 18 C 5.291311 4.344830 4.805911 6.967738 13.824428 19 C 5.357921 3.875144 4.374572 6.221743 13.017961 20 C 4.854403 3.233456 3.421938 5.086529 12.160713 21 C 5.692424 4.526000 3.753025 2.378395 9.924319 22 C 6.703280 5.783740 4.849696 1.338504 8.895760 23 C 8.492077 7.952433 6.842127 2.308882 7.764317 24 C 8.861229 7.968954 7.010240 1.344082 6.857329 25 C 10.279751 9.264735 8.368878 2.435813 5.387698 26 C 11.290306 10.425268 9.443167 3.713160 4.830439 27 C 12.606855 11.642185 10.711240 4.854779 3.506727 28 C 12.999220 11.824386 11.019741 5.056264 2.592636 29 C 12.139119 10.820536 10.120548 4.214092 3.511431 30 C 10.768633 9.504109 8.771381 2.829981 4.833516 31 C 14.402162 13.171764 12.401064 6.454210 1.162687 32 H 2.150747 2.097435 3.119686 8.846416 16.309890 33 H 2.149654 3.233464 2.132593 6.635430 14.105624 34 H 3.883044 4.054527 3.536897 5.815702 13.184727 35 H 6.087048 5.234252 5.809562 7.901621 14.520061 36 H 6.178371 4.657775 4.156611 2.553673 9.716131 37 H 9.237735 8.867182 7.700790 3.345058 7.698375 38 H 11.145319 10.481195 9.403823 4.067886 5.631918 39 H 13.415795 12.546454 11.564079 5.819370 3.484049 40 H 12.629635 11.169387 10.581222 4.855936 3.492086 41 H 10.157759 8.760532 8.138114 2.467053 5.655531 42 H 4.211175 2.494123 2.049355 4.747484 11.948336 43 H 4.011196 3.244268 2.081957 4.632023 11.914408 11 12 13 14 15 11 C 0.000000 12 C 2.086132 0.000000 13 C 3.454588 2.514421 0.000000 14 C 4.229045 3.201399 1.547585 0.000000 15 C 3.904443 3.557555 2.536973 1.568527 0.000000 16 C 3.965253 3.636691 3.533688 2.561994 1.397108 17 C 4.311353 4.556225 4.665701 3.838774 2.403888 18 C 4.661142 5.327583 5.055219 4.370752 2.803398 19 C 4.549597 5.213787 4.374548 3.837453 2.391359 20 C 4.171405 4.413499 3.127488 2.584149 1.395712 21 C 5.570873 4.613785 2.508513 1.472311 2.443098 22 C 6.763001 5.523777 3.574161 2.563096 3.643301 23 C 8.810181 7.235131 5.634791 4.735632 5.884008 24 C 8.969663 7.636434 5.683748 4.787144 5.794767 25 C 10.321717 9.061546 7.002951 6.152137 7.065112 26 C 11.439026 10.033925 8.094172 7.285111 8.288928 27 C 12.698368 11.358210 9.336145 8.544497 9.481503 28 C 12.948607 11.794837 9.620957 8.827796 9.618092 29 C 11.979256 10.986837 8.728617 7.925466 8.592413 30 C 10.639610 9.614155 7.389325 6.552348 7.260858 31 C 14.317854 13.203612 10.994762 10.221873 10.970453 32 H 1.080930 3.129196 4.440960 5.176284 4.639126 33 H 3.146366 1.079447 2.844179 3.324029 3.982503 34 H 4.184831 3.417619 3.755890 2.776752 2.174193 35 H 5.419242 6.269103 6.127529 5.455125 3.886869 36 H 5.822270 5.212897 2.930834 2.193903 2.680315 37 H 9.660660 7.973959 6.549615 5.684979 6.847251 38 H 11.419603 9.865609 8.107717 7.327123 8.436375 39 H 13.573843 12.147549 10.203261 9.433631 10.423499 40 H 12.363118 11.527792 9.203089 8.423008 8.954877 41 H 9.923666 9.063807 6.779597 5.939658 6.505245 42 H 3.745460 3.337862 1.087830 2.179771 2.853389 43 H 4.131440 2.791811 1.092807 2.154606 3.473241 16 17 18 19 20 16 C 0.000000 17 C 1.389166 0.000000 18 C 2.433586 1.401244 0.000000 19 C 2.759987 2.371222 1.374040 0.000000 20 C 2.406972 2.753900 2.400992 1.364425 0.000000 21 C 3.571884 4.727019 5.033626 4.291377 3.011209 22 C 4.539766 5.741650 6.170740 5.533040 4.323081 23 C 6.503315 7.733501 8.341913 7.857379 6.707164 24 C 6.608153 7.738962 8.120624 7.472698 6.349708 25 C 7.913235 8.962004 9.226255 8.517298 7.461058 26 C 9.063660 10.156512 10.510391 9.854871 8.781104 27 C 10.286248 11.320007 11.585415 10.887648 9.864618 28 C 10.497173 11.425865 11.525453 10.749264 9.809755 29 C 9.529198 10.385762 10.373749 9.542728 8.653114 30 C 8.199183 9.109270 9.164784 8.353301 7.401785 31 C 11.856514 12.739716 12.778993 11.983650 11.092489 32 H 4.601103 4.644380 4.809370 4.789082 4.686759 33 H 3.986311 5.062626 5.996448 5.935493 5.044626 34 H 1.083169 2.131929 3.401390 3.841405 3.402280 35 H 3.403320 2.151944 1.089012 2.173455 3.399864 36 H 3.966969 4.906436 4.904892 3.935644 2.705053 37 H 7.361892 8.597374 9.284369 8.869089 7.736000 38 H 9.126829 10.290217 10.776750 10.196905 9.079050 39 H 11.186210 12.248674 12.571921 11.906908 10.868057 40 H 9.927315 10.681572 10.531546 9.649137 8.853588 41 H 7.500205 8.334008 8.278829 7.410646 6.507055 42 H 4.061414 5.017728 5.110052 4.181683 2.939027 43 H 4.377974 5.605592 6.098762 5.444780 4.167339 21 22 23 24 25 21 C 0.000000 22 C 1.386148 0.000000 23 C 3.805865 2.434375 0.000000 24 C 3.534040 2.225771 1.396444 0.000000 25 C 4.805797 3.602780 2.546741 1.469873 0.000000 26 C 6.021776 4.728968 3.021214 2.507275 1.401966 27 C 7.219134 5.985802 4.404164 3.776930 2.422617 28 C 7.412707 6.328193 5.211278 4.264719 2.795068 29 C 6.469880 5.544260 4.959700 3.756663 2.422496 30 C 5.104896 4.159512 3.782760 2.477479 1.402484 31 C 8.791774 7.742042 6.615844 5.694648 4.225017 32 H 6.474786 7.718759 9.827449 9.934244 11.261526 33 H 4.657522 5.323750 6.726629 7.305563 8.756359 34 H 3.884375 4.626272 6.295923 6.627815 7.997781 35 H 6.068593 7.170044 9.297166 9.043755 10.091691 36 H 1.084487 2.092065 4.470152 3.873643 4.923135 37 H 4.854064 3.498071 1.081667 2.231233 2.932823 38 H 6.200686 4.841869 2.721728 2.742971 2.165822 39 H 8.155637 6.877737 5.065094 4.655867 3.408115 40 H 6.954066 6.188117 5.904979 4.627022 3.408200 41 H 4.473413 3.766164 4.050860 2.664830 2.148200 42 H 2.687973 3.863776 6.061344 5.870504 7.062159 43 H 2.835565 3.539896 5.253228 5.448040 6.772156 26 27 28 29 30 26 C 0.000000 27 C 1.386459 0.000000 28 C 2.410849 1.401906 0.000000 29 C 2.792787 2.430336 1.402158 0.000000 30 C 2.418908 2.793038 2.410863 1.385978 0.000000 31 C 3.717096 2.450475 1.429951 2.452770 3.718333 32 H 12.415009 13.653720 13.847372 12.829350 11.507233 33 H 9.616534 10.972183 11.526630 10.827349 9.452334 34 H 9.036935 10.314569 10.663576 9.807048 8.456338 35 H 11.380636 12.411700 12.292592 11.115689 9.958773 36 H 6.244094 7.314709 7.305416 6.218605 4.922477 37 H 2.891572 4.220726 5.258715 5.290217 4.299861 38 H 1.085135 2.132684 3.388226 3.877757 3.408628 39 H 2.150949 1.084861 2.157410 3.411419 3.877856 40 H 3.877733 3.411412 2.157599 1.084978 2.150572 41 H 3.397052 3.877523 3.399011 2.149579 1.084587 42 H 8.227487 9.383862 9.528226 8.546588 7.263554 43 H 7.736251 9.001343 9.404681 8.634923 7.309430 31 32 33 34 35 31 C 0.000000 32 H 15.199714 0.000000 33 H 12.948262 4.161484 0.000000 34 H 12.050172 4.908100 3.507593 0.000000 35 H 13.504446 5.390569 6.959167 4.275388 0.000000 36 H 8.621418 6.622912 5.431596 4.517170 5.884496 37 H 6.590374 10.695906 7.360224 7.047165 10.225830 38 H 4.581082 12.432524 9.342432 8.974627 11.680642 39 H 2.669478 14.551392 11.696273 11.148839 13.404873 40 H 2.672926 13.156931 11.455688 10.305159 11.209963 41 H 4.599271 10.741229 9.011261 7.870479 9.051358 42 H 10.852634 4.587861 3.833517 4.511321 6.144527 43 H 10.783756 5.161293 2.779139 4.397283 7.177715 36 37 38 39 40 36 H 0.000000 37 H 5.549401 0.000000 38 H 6.592918 2.239047 0.000000 39 H 8.314647 4.673609 2.459757 0.000000 40 H 6.547794 6.313123 4.962658 4.304226 0.000000 41 H 4.118616 4.776794 4.300578 4.962361 2.486384 42 H 2.695045 7.037536 8.364194 10.297589 8.915455 43 H 3.416267 6.080326 7.646165 9.799916 9.199294 41 42 43 41 H 0.000000 42 H 6.563882 0.000000 43 H 6.834010 1.784604 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3417888 0.0578232 0.0550675 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.5349099059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.4898370622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.001000 -0.003742 0.003860 Rot= 1.000000 0.000118 -0.000168 -0.000103 Ang= 0.03 deg. B after Tr= 0.030192 -0.022216 0.014032 Rot= 0.999999 0.000528 -0.000122 -0.000905 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2136 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1708 193. Error on total polarization charges = 0.00488 SCF Done: E(RAPFD) = -1753.57455833 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000466355 -0.000041081 -0.000187620 2 9 0.000105742 0.000183318 0.000124135 3 9 -0.000086843 -0.000183412 0.000190343 4 8 0.001350981 0.000213443 -0.000322199 5 1 -0.001187235 -0.000021082 -0.000107802 6 7 -0.000163682 0.000325340 0.000256646 7 7 -0.000012486 -0.000325243 -0.000058193 8 7 0.000024312 -0.000083660 0.000531248 9 7 -0.000097308 -0.000311942 0.000182681 10 7 0.000052417 -0.000009076 -0.000144886 11 6 0.000158586 -0.000164964 -0.000250989 12 6 0.000159923 0.000181875 -0.000218447 13 6 -0.000112488 0.000131882 -0.000418308 14 6 0.000200798 0.000179784 -0.000405276 15 6 0.000214764 -0.000236547 0.000408868 16 6 0.000003982 0.000215194 0.000062563 17 6 -0.000171111 -0.000033550 -0.000156428 18 6 0.000188442 -0.000257314 0.000179407 19 6 -0.000096658 -0.000146795 -0.000116208 20 6 -0.000133743 0.000054266 0.000159222 21 6 -0.000167556 0.000249645 0.000119259 22 6 0.000250856 0.000170399 -0.000012870 23 6 0.000490964 0.000129272 0.000367296 24 6 -0.000406664 0.000069670 -0.000137585 25 6 0.000018506 -0.000109839 -0.000064804 26 6 -0.000046483 0.000333279 -0.000035737 27 6 0.000000008 0.000220524 -0.000231089 28 6 -0.000024391 0.000094975 0.000117378 29 6 0.000078143 -0.000368347 0.000010365 30 6 0.000021444 -0.000131009 0.000011020 31 6 -0.000096918 -0.000002199 0.000289748 32 1 0.000012164 0.000059844 -0.000151853 33 1 -0.000087899 -0.000228543 0.000069598 34 1 -0.000060603 -0.000132795 -0.000164156 35 1 -0.000052167 0.000047369 -0.000065802 36 1 0.000085637 0.000066734 -0.000028779 37 1 -0.000010440 -0.000048355 0.000173960 38 1 0.000068358 -0.000183114 -0.000074529 39 1 -0.000028870 -0.000027510 0.000160892 40 1 -0.000042096 0.000117407 0.000084438 41 1 0.000029711 0.000014344 -0.000143356 42 1 0.000007875 0.000131922 -0.000114032 43 1 0.000028384 -0.000144107 0.000111882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350981 RMS 0.000240718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176527 RMS 0.000193016 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 1 4 DE= -1.31D-04 DEPred=-1.33D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 1.2613D-01 2.9742D-01 Trust test= 9.85D-01 RLast= 9.91D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00913 0.01147 0.01165 0.01207 Eigenvalues --- 0.01452 0.01550 0.01574 0.01680 0.01690 Eigenvalues --- 0.01714 0.01789 0.01798 0.01831 0.01985 Eigenvalues --- 0.02039 0.02063 0.02065 0.02116 0.02125 Eigenvalues --- 0.02133 0.02165 0.02167 0.02167 0.02181 Eigenvalues --- 0.02197 0.02200 0.02220 0.02243 0.02254 Eigenvalues --- 0.02255 0.02334 0.02452 0.02475 0.02514 Eigenvalues --- 0.02561 0.03145 0.04737 0.05522 0.05929 Eigenvalues --- 0.07219 0.07737 0.09228 0.12663 0.13609 Eigenvalues --- 0.15972 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16163 Eigenvalues --- 0.16441 0.17514 0.20408 0.22003 0.22070 Eigenvalues --- 0.22426 0.22983 0.23464 0.23580 0.23665 Eigenvalues --- 0.23780 0.24098 0.24568 0.24869 0.24947 Eigenvalues --- 0.24957 0.24995 0.24998 0.25000 0.25198 Eigenvalues --- 0.26374 0.27068 0.27777 0.28448 0.30436 Eigenvalues --- 0.34401 0.34453 0.34898 0.35007 0.35261 Eigenvalues --- 0.35302 0.35326 0.35398 0.35522 0.35532 Eigenvalues --- 0.35751 0.35770 0.35810 0.35936 0.36469 Eigenvalues --- 0.40036 0.40986 0.41553 0.41971 0.42302 Eigenvalues --- 0.42385 0.43870 0.44412 0.45319 0.45364 Eigenvalues --- 0.45778 0.46519 0.46541 0.46796 0.47843 Eigenvalues --- 0.47987 0.48515 0.51513 0.51744 0.52168 Eigenvalues --- 0.53821 0.54002 0.54731 0.55608 0.56751 Eigenvalues --- 0.59674 0.63342 1.26190 RFO step: Lambda=-5.91252976D-05 EMin= 3.00902689D-03 Quartic linear search produced a step of -0.18551. Iteration 1 RMS(Cart)= 0.02464867 RMS(Int)= 0.00015964 Iteration 2 RMS(Cart)= 0.00033410 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36581 0.00014 0.00095 -0.00110 -0.00015 3.36566 R2 3.20513 0.00035 0.00166 -0.00137 0.00029 3.20542 R3 2.54060 -0.00023 -0.00105 0.00112 0.00008 2.54067 R4 2.57581 -0.00003 -0.00140 0.00225 0.00085 2.57666 R5 1.82424 0.00118 0.00164 -0.00011 0.00153 1.82578 R6 2.67053 -0.00019 0.00083 -0.00172 -0.00089 2.66964 R7 2.56979 -0.00026 -0.00013 -0.00027 -0.00039 2.56940 R8 2.49128 -0.00006 -0.00072 0.00038 -0.00034 2.49094 R9 2.55383 0.00006 0.00022 -0.00075 -0.00053 2.55330 R10 2.49409 0.00010 -0.00017 0.00036 0.00019 2.49428 R11 2.54761 0.00004 0.00060 -0.00037 0.00023 2.54785 R12 2.71666 -0.00012 -0.00054 0.00037 -0.00017 2.71649 R13 2.52941 0.00011 -0.00054 0.00105 0.00051 2.52991 R14 2.53995 -0.00013 0.00044 -0.00084 -0.00040 2.53955 R15 2.19716 -0.00015 -0.00007 -0.00001 -0.00008 2.19708 R16 2.04266 0.00016 0.00020 0.00001 0.00020 2.04286 R17 2.03986 0.00024 0.00033 0.00006 0.00039 2.04025 R18 2.92451 0.00005 -0.00029 0.00041 0.00012 2.92463 R19 2.05570 0.00010 0.00032 -0.00005 0.00027 2.05597 R20 2.06511 0.00017 0.00047 -0.00004 0.00043 2.06554 R21 2.96409 -0.00062 -0.00021 -0.00150 -0.00171 2.96238 R22 2.78226 0.00057 0.00002 0.00111 0.00113 2.78339 R23 2.64015 0.00012 0.00009 0.00020 0.00029 2.64044 R24 2.63751 -0.00030 0.00003 -0.00067 -0.00065 2.63687 R25 2.62514 -0.00001 0.00011 -0.00017 -0.00006 2.62508 R26 2.04689 0.00014 0.00025 0.00000 0.00025 2.04714 R27 2.64797 -0.00023 0.00022 -0.00103 -0.00081 2.64716 R28 2.59656 -0.00013 -0.00134 0.00177 0.00043 2.59699 R29 2.05793 0.00010 0.00011 0.00011 0.00022 2.05816 R30 2.57839 -0.00005 -0.00063 0.00094 0.00031 2.57870 R31 2.61944 0.00039 0.00046 -0.00019 0.00027 2.61971 R32 2.04938 0.00006 0.00002 -0.00002 0.00000 2.04939 R33 2.63890 -0.00016 -0.00092 0.00109 0.00016 2.63906 R34 2.04406 0.00014 0.00020 0.00012 0.00032 2.04437 R35 2.77766 -0.00004 -0.00004 -0.00001 -0.00005 2.77760 R36 2.64933 -0.00012 -0.00012 -0.00008 -0.00021 2.64913 R37 2.65031 -0.00013 -0.00009 -0.00026 -0.00035 2.64997 R38 2.62003 0.00012 0.00003 0.00031 0.00035 2.62037 R39 2.05061 0.00020 0.00040 -0.00001 0.00039 2.05100 R40 2.64922 -0.00012 -0.00007 -0.00024 -0.00030 2.64892 R41 2.05009 0.00014 0.00030 -0.00002 0.00028 2.05037 R42 2.64969 -0.00007 -0.00008 -0.00008 -0.00015 2.64954 R43 2.70222 0.00014 0.00007 0.00028 0.00035 2.70256 R44 2.61912 0.00016 0.00011 0.00029 0.00040 2.61952 R45 2.05031 0.00013 0.00030 -0.00006 0.00024 2.05055 R46 2.04957 0.00012 0.00022 0.00006 0.00028 2.04985 A1 1.55046 0.00011 -0.00024 0.00078 0.00053 1.55099 A2 1.89539 -0.00031 -0.00210 0.00084 -0.00126 1.89413 A3 1.78572 0.00022 -0.00014 -0.00055 -0.00069 1.78503 A4 1.78262 0.00024 -0.00018 -0.00048 -0.00066 1.78196 A5 1.91666 -0.00024 -0.00034 0.00049 0.00015 1.91681 A6 2.10451 0.00031 -0.00076 0.00097 0.00022 2.10473 A7 2.25108 -0.00007 0.00079 -0.00093 -0.00014 2.25094 A8 1.95718 0.00033 0.00044 0.00046 0.00089 1.95807 A9 2.01381 -0.00025 0.00039 0.00050 0.00089 2.01470 A10 2.14955 0.00010 -0.00032 -0.00017 -0.00049 2.14906 A11 2.11979 0.00015 -0.00006 -0.00033 -0.00039 2.11940 A12 1.92580 0.00003 0.00028 0.00005 0.00033 1.92613 A13 2.21876 -0.00006 -0.00058 0.00003 -0.00055 2.21821 A14 2.13862 0.00003 0.00031 -0.00008 0.00023 2.13885 A15 1.93399 0.00012 0.00046 0.00003 0.00049 1.93448 A16 1.87934 0.00004 -0.00031 0.00056 0.00025 1.87959 A17 1.91952 -0.00015 0.00005 -0.00116 -0.00111 1.91841 A18 1.92664 0.00008 -0.00033 0.00066 0.00033 1.92697 A19 1.88740 -0.00015 0.00002 -0.00063 -0.00061 1.88679 A20 1.91719 0.00007 0.00011 0.00054 0.00065 1.91784 A21 1.82864 -0.00039 -0.00019 0.00006 -0.00014 1.82850 A22 1.94821 -0.00006 -0.00084 -0.00015 -0.00099 1.94721 A23 1.95992 0.00044 -0.00085 0.00182 0.00098 1.96089 A24 1.90249 0.00042 -0.00050 0.00068 0.00019 1.90267 A25 1.96017 0.00016 0.00173 -0.00114 0.00060 1.96077 A26 1.86532 -0.00054 0.00061 -0.00125 -0.00064 1.86469 A27 2.08395 0.00045 0.00008 0.00060 0.00068 2.08463 A28 2.11571 -0.00049 -0.00084 0.00045 -0.00039 2.11532 A29 2.07778 0.00004 0.00065 -0.00083 -0.00019 2.07760 A30 2.08140 -0.00007 0.00061 -0.00085 -0.00023 2.08118 A31 2.12856 0.00020 -0.00005 0.00070 0.00066 2.12922 A32 2.07053 -0.00014 -0.00075 0.00032 -0.00043 2.07010 A33 2.07071 0.00011 0.00056 -0.00035 0.00021 2.07092 A34 2.09175 -0.00008 0.00002 -0.00034 -0.00032 2.09144 A35 2.11905 -0.00004 -0.00062 0.00069 0.00007 2.11911 A36 2.04876 0.00008 -0.00148 0.00238 0.00089 2.04965 A37 2.07762 -0.00004 0.00078 -0.00129 -0.00051 2.07711 A38 2.15476 -0.00004 0.00063 -0.00103 -0.00040 2.15436 A39 2.13818 -0.00000 0.00364 -0.00510 -0.00147 2.13671 A40 2.07074 -0.00027 0.00104 -0.00210 -0.00106 2.06968 A41 2.11502 0.00029 0.00175 -0.00182 -0.00007 2.11495 A42 2.09579 -0.00001 -0.00284 0.00389 0.00105 2.09683 A43 2.22393 0.00074 0.00028 0.00076 0.00104 2.22497 A44 2.04894 -0.00043 0.00009 -0.00116 -0.00107 2.04788 A45 2.01029 -0.00031 -0.00037 0.00040 0.00003 2.01032 A46 1.96643 -0.00034 -0.00023 -0.00068 -0.00091 1.96552 A47 2.19332 0.00051 -0.00007 0.00102 0.00095 2.19428 A48 2.12213 -0.00017 0.00032 -0.00026 0.00007 2.12220 A49 1.94701 -0.00010 -0.00012 -0.00010 -0.00023 1.94679 A50 2.10269 0.00016 0.00037 0.00019 0.00056 2.10325 A51 2.23337 -0.00007 -0.00027 -0.00016 -0.00043 2.23294 A52 2.00357 -0.00001 0.00015 -0.00040 -0.00025 2.00331 A53 2.09161 -0.00002 -0.00049 0.00067 0.00018 2.09179 A54 2.18782 0.00003 0.00034 -0.00022 0.00012 2.18794 A55 2.12255 0.00013 0.00048 0.00001 0.00049 2.12305 A56 2.08015 -0.00002 -0.00000 -0.00018 -0.00018 2.07997 A57 2.08048 -0.00011 -0.00048 0.00016 -0.00031 2.08017 A58 2.10558 0.00007 0.00030 -0.00011 0.00019 2.10577 A59 2.10446 -0.00010 -0.00046 0.00011 -0.00035 2.10411 A60 2.07306 0.00002 0.00015 0.00000 0.00015 2.07321 A61 2.08873 0.00010 0.00035 -0.00008 0.00027 2.08900 A62 2.10335 0.00003 0.00020 0.00008 0.00028 2.10364 A63 2.09109 -0.00013 -0.00055 -0.00000 -0.00056 2.09053 A64 2.09717 -0.00021 -0.00079 0.00020 -0.00059 2.09658 A65 2.09154 0.00007 0.00031 -0.00009 0.00022 2.09176 A66 2.09447 0.00014 0.00048 -0.00011 0.00037 2.09484 A67 2.08903 0.00014 0.00057 -0.00014 0.00043 2.08946 A68 2.09087 -0.00014 -0.00062 0.00006 -0.00056 2.09031 A69 2.10328 -0.00000 0.00005 0.00008 0.00013 2.10342 A70 2.10535 0.00000 0.00004 -0.00003 0.00001 2.10536 A71 2.07565 -0.00008 -0.00045 0.00008 -0.00037 2.07528 A72 2.10218 0.00008 0.00041 -0.00005 0.00037 2.10254 A73 3.13926 0.00009 0.00013 0.00287 0.00300 3.14226 A74 3.14054 0.00003 0.00007 0.00091 0.00099 3.14152 D1 0.00037 -0.00027 -0.00090 -0.00650 -0.00740 -0.00703 D2 3.08756 -0.00020 -0.00021 -0.00476 -0.00497 3.08259 D3 -0.00902 0.00030 0.00090 0.00701 0.00791 -0.00112 D4 3.11745 0.00008 -0.00019 0.00259 0.00240 3.11985 D5 -2.89969 0.00003 0.00053 0.00308 0.00360 -2.89609 D6 -0.84322 0.00027 -0.00060 0.00384 0.00324 -0.83998 D7 1.25122 -0.00015 -0.00098 0.00339 0.00240 1.25362 D8 0.00559 -0.00009 -0.00015 -0.00146 -0.00161 0.00399 D9 3.13790 -0.00001 -0.00003 0.00011 0.00008 3.13798 D10 -0.01415 0.00007 -0.00004 0.00147 0.00143 -0.01272 D11 3.12870 -0.00001 -0.00027 -0.00030 -0.00057 3.12813 D12 -0.01371 -0.00001 -0.00026 0.00016 -0.00010 -0.01381 D13 -3.01064 -0.00001 0.00164 -0.00325 -0.00160 -3.01225 D14 0.00500 0.00007 0.00026 0.00082 0.00108 0.00608 D15 -3.12748 -0.00001 0.00015 -0.00072 -0.00057 -3.12805 D16 0.01852 -0.00004 0.00020 -0.00109 -0.00089 0.01763 D17 -3.12426 0.00003 0.00042 0.00058 0.00100 -3.12326 D18 2.99979 -0.00001 -0.00210 0.00291 0.00082 3.00060 D19 -0.14300 0.00007 -0.00188 0.00458 0.00271 -0.14029 D20 1.72512 0.00019 -0.00296 0.00724 0.00429 1.72940 D21 -0.38354 -0.00000 -0.00263 0.00606 0.00343 -0.38011 D22 -2.47222 -0.00002 -0.00261 0.00574 0.00313 -2.46909 D23 -1.24113 0.00020 -0.00050 0.00293 0.00243 -1.23870 D24 2.93340 0.00000 -0.00017 0.00174 0.00157 2.93497 D25 0.84472 -0.00001 -0.00015 0.00142 0.00127 0.84599 D26 0.00876 0.00016 0.00065 0.00410 0.00474 0.01350 D27 -3.08095 0.00007 -0.00000 0.00239 0.00239 -3.07856 D28 -0.01615 0.00007 0.00005 0.00139 0.00144 -0.01471 D29 -3.13821 -0.00003 -0.00034 -0.00082 -0.00115 -3.13936 D30 1.22747 -0.00040 -0.00323 -0.02732 -0.03055 1.19693 D31 -0.85990 -0.00033 -0.00189 -0.02751 -0.02940 -0.88931 D32 -2.92360 -0.00003 -0.00340 -0.02570 -0.02910 -2.95271 D33 -2.97531 -0.00023 -0.00353 -0.02618 -0.02970 -3.00502 D34 1.22049 -0.00016 -0.00219 -0.02637 -0.02856 1.19193 D35 -0.84321 0.00014 -0.00370 -0.02456 -0.02826 -0.87146 D36 -0.87756 -0.00020 -0.00358 -0.02552 -0.02909 -0.90665 D37 -2.96493 -0.00013 -0.00224 -0.02571 -0.02795 -2.99288 D38 1.25455 0.00017 -0.00375 -0.02390 -0.02764 1.22691 D39 -0.08045 -0.00003 -0.00475 -0.00573 -0.01047 -0.09092 D40 -3.10598 -0.00012 -0.00363 -0.00782 -0.01145 -3.11742 D41 1.93112 -0.00029 -0.00575 -0.00534 -0.01109 1.92003 D42 -1.09440 -0.00038 -0.00463 -0.00743 -0.01206 -1.10647 D43 -2.22968 -0.00018 -0.00359 -0.00706 -0.01064 -2.24032 D44 1.02798 -0.00027 -0.00247 -0.00915 -0.01162 1.01637 D45 0.13168 -0.00000 0.00080 -0.00183 -0.00103 0.13065 D46 -3.00253 -0.00002 0.00151 -0.00232 -0.00081 -3.00333 D47 -1.92404 0.00009 0.00045 -0.00237 -0.00192 -1.92597 D48 1.22494 0.00008 0.00116 -0.00286 -0.00170 1.22323 D49 2.27362 -0.00017 -0.00036 -0.00174 -0.00209 2.27152 D50 -0.86059 -0.00018 0.00035 -0.00223 -0.00187 -0.86246 D51 -3.05550 0.00002 0.00120 -0.00131 -0.00011 -3.05560 D52 0.00622 -0.00004 -0.00136 0.00126 -0.00011 0.00611 D53 -0.02744 0.00007 0.00001 0.00082 0.00083 -0.02661 D54 3.03428 0.00001 -0.00256 0.00339 0.00083 3.03511 D55 0.02715 -0.00007 -0.00006 0.00129 0.00123 0.02837 D56 3.10800 0.00004 -0.00085 0.00066 -0.00018 3.10782 D57 -2.99878 -0.00019 0.00109 -0.00089 0.00020 -2.99858 D58 0.08208 -0.00008 0.00030 -0.00151 -0.00121 0.08087 D59 3.14065 -0.00003 0.00026 0.00079 0.00105 -3.14149 D60 -0.06323 -0.00001 -0.00044 0.00070 0.00026 -0.06297 D61 0.07627 0.00002 0.00271 -0.00171 0.00100 0.07726 D62 -3.12761 0.00004 0.00200 -0.00180 0.00021 -3.12740 D63 -3.10721 -0.00002 -0.00041 -0.00123 -0.00164 -3.10885 D64 0.10067 0.00001 0.00081 -0.00210 -0.00128 0.09939 D65 0.09740 -0.00005 0.00029 -0.00115 -0.00086 0.09654 D66 -2.97790 -0.00002 0.00151 -0.00201 -0.00051 -2.97840 D67 -0.04189 0.00004 0.00011 0.00034 0.00045 -0.04143 D68 3.03023 0.00001 -0.00117 0.00125 0.00008 3.03031 D69 3.03209 0.00011 -0.00125 0.00033 -0.00092 3.03117 D70 -0.04720 0.00002 -0.00041 0.00097 0.00056 -0.04664 D71 0.07572 -0.00004 -0.00016 -0.00105 -0.00121 0.07452 D72 -3.12481 0.00004 0.00058 0.00083 0.00141 -3.12341 D73 -3.07312 -0.00003 -0.00085 -0.00057 -0.00143 -3.07455 D74 0.00953 0.00005 -0.00012 0.00130 0.00119 0.01072 D75 0.01642 -0.00028 -0.00076 -0.00646 -0.00722 0.00920 D76 3.13723 -0.00018 -0.00036 -0.00410 -0.00446 3.13277 D77 -3.10864 -0.00004 0.00042 -0.00164 -0.00122 -3.10986 D78 0.01217 0.00006 0.00082 0.00072 0.00154 0.01371 D79 -2.97522 0.00007 -0.00007 0.00241 0.00234 -2.97289 D80 0.16461 0.00006 -0.00007 0.00211 0.00204 0.16665 D81 0.18812 -0.00004 -0.00049 -0.00005 -0.00054 0.18757 D82 -2.95524 -0.00005 -0.00050 -0.00034 -0.00084 -2.95608 D83 -3.13637 0.00000 0.00020 -0.00030 -0.00011 -3.13647 D84 0.02008 0.00000 0.00041 -0.00044 -0.00002 0.02006 D85 0.00699 0.00001 0.00020 -0.00001 0.00019 0.00718 D86 -3.11975 0.00001 0.00041 -0.00014 0.00027 -3.11948 D87 3.13670 0.00000 -0.00020 0.00034 0.00014 3.13684 D88 -0.00336 0.00000 -0.00037 0.00052 0.00015 -0.00321 D89 -0.00661 -0.00000 -0.00020 0.00006 -0.00015 -0.00676 D90 3.13651 -0.00000 -0.00037 0.00023 -0.00014 3.13637 D91 -0.00240 -0.00001 -0.00004 -0.00007 -0.00011 -0.00251 D92 -3.13882 -0.00000 0.00002 -0.00003 -0.00001 -3.13883 D93 3.12460 -0.00001 -0.00026 0.00006 -0.00019 3.12441 D94 -0.01182 -0.00000 -0.00020 0.00011 -0.00009 -0.01191 D95 -0.00265 -0.00000 -0.00011 0.00010 -0.00001 -0.00266 D96 3.14147 -0.00000 -0.00004 0.00013 0.00009 3.14156 D97 3.13380 -0.00000 -0.00017 0.00006 -0.00011 3.13370 D98 -0.00526 -0.00000 -0.00009 0.00009 -0.00001 -0.00526 D99 0.00303 0.00000 0.00011 -0.00006 0.00005 0.00307 D100 -3.14006 0.00000 0.00018 -0.00013 0.00005 -3.14002 D101 -3.14110 0.00000 0.00003 -0.00008 -0.00005 -3.14115 D102 -0.00101 -0.00000 0.00010 -0.00015 -0.00005 -0.00106 D103 0.00165 -0.00000 0.00005 -0.00002 0.00003 0.00168 D104 -3.14150 -0.00000 0.00022 -0.00020 0.00002 -3.14147 D105 -3.13843 0.00000 -0.00002 0.00005 0.00003 -3.13840 D106 0.00161 0.00000 0.00015 -0.00013 0.00002 0.00163 Item Value Threshold Converged? Maximum Force 0.001177 0.000002 NO RMS Force 0.000193 0.000001 NO Maximum Displacement 0.156888 0.000006 NO RMS Displacement 0.024652 0.000004 NO Predicted change in Energy=-3.704125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196362 5.324337 7.765374 2 9 0 -0.085060 7.415566 1.296426 3 9 0 3.015453 10.144858 4.858054 4 8 0 2.705032 5.908534 5.075561 5 1 0 1.752831 5.747066 5.049004 6 7 0 4.799348 6.187995 1.531673 7 7 0 4.789327 8.204161 2.564789 8 7 0 4.684195 7.204058 3.467201 9 7 0 1.888532 7.704346 8.784699 10 7 0 -0.111343 9.173246 15.968306 11 6 0 4.859477 7.542141 1.425058 12 6 0 4.678951 6.014396 2.832781 13 6 0 4.422028 7.491855 4.850986 14 6 0 2.921517 7.300769 5.178354 15 6 0 2.065429 8.095778 4.133120 16 6 0 1.311574 7.395418 3.187848 17 6 0 0.636861 8.101319 2.199842 18 6 0 0.635117 9.501917 2.175090 19 6 0 1.421081 10.152476 3.095764 20 6 0 2.146401 9.485674 4.039897 21 6 0 2.567178 7.826047 6.508009 22 6 0 2.209474 7.100450 7.633780 23 6 0 1.762500 5.482164 9.397570 24 6 0 1.648887 6.823142 9.770618 25 6 0 1.278340 7.305337 11.108761 26 6 0 1.214794 6.440836 12.210489 27 6 0 0.856955 6.916727 13.462789 28 6 0 0.558654 8.276150 13.629751 29 6 0 0.625106 9.150683 12.535861 30 6 0 0.983429 8.664488 11.288167 31 6 0 0.189171 8.770585 14.919830 32 1 0 4.964774 8.056329 0.479984 33 1 0 4.586078 5.076074 3.358683 34 1 0 1.293887 6.312738 3.155676 35 1 0 -0.027045 10.017083 1.480574 36 1 0 2.575871 8.902853 6.636568 37 1 0 1.590860 4.605278 10.007471 38 1 0 1.458420 5.388858 12.101167 39 1 0 0.810885 6.246342 14.314673 40 1 0 0.394406 10.202201 12.672026 41 1 0 1.038782 9.330261 10.433574 42 1 0 4.723007 8.520590 5.037539 43 1 0 4.997475 6.814876 5.487608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.171151 0.000000 3 F 5.688659 5.454119 0.000000 4 O 2.799130 4.933317 4.253247 0.000000 5 H 2.784617 4.499286 4.579438 0.966159 0.000000 6 N 6.810321 5.041796 5.468443 4.125943 4.674110 7 N 6.485595 5.098066 3.488839 3.989758 4.629141 8 N 5.310080 5.244311 3.656157 2.860470 3.635632 9 N 2.607340 7.749367 4.758633 4.201109 4.219571 10 N 9.350277 14.776812 11.582684 11.715041 11.595043 11 C 7.225679 4.947829 4.686153 4.542739 5.099659 12 C 5.565061 5.198025 4.891797 2.989586 3.680392 13 C 4.259739 5.740606 3.002820 2.346362 3.195014 14 C 3.335387 4.911420 2.863609 1.412710 1.948474 15 C 4.570699 3.624103 2.372089 2.466033 2.540277 16 C 5.101565 2.351270 3.640359 2.777770 2.525009 17 C 6.412396 1.344466 4.110942 4.165981 3.860780 18 C 7.151289 2.375618 3.643854 5.060601 4.858762 19 C 6.761453 3.605101 2.376499 4.855839 4.830409 20 C 5.585553 4.097730 1.363510 3.765713 3.892349 21 C 2.824362 5.862036 2.881005 2.397450 2.667213 22 C 1.781029 6.747313 4.197938 2.865436 2.953174 23 C 1.696233 8.531123 6.627052 4.444088 4.356638 24 C 2.562644 8.670032 6.085605 4.898521 4.843799 25 C 3.993164 9.907215 7.081792 6.354998 6.274871 26 C 4.687119 11.034332 8.427363 7.308307 7.215100 27 C 6.065497 12.212969 9.440413 8.647395 8.541808 28 C 6.766550 12.380060 9.298957 9.131632 9.025051 29 C 6.314056 11.394729 8.102521 8.396052 8.301169 30 C 5.003787 10.126024 6.904127 7.011111 6.930404 31 C 8.190951 13.693371 10.541150 10.556066 10.441260 32 H 8.258619 5.155383 5.227744 5.553268 6.043609 33 H 5.019094 5.616552 5.514305 2.679364 3.366705 34 H 4.800075 2.564085 4.532883 2.416748 2.028622 35 H 8.152553 2.608672 4.547581 6.104781 5.842490 36 H 3.771473 6.148959 2.213351 3.379256 3.627224 37 H 2.431189 9.305306 7.696292 5.221455 5.090807 38 H 4.398616 11.101005 8.803782 7.154247 7.067390 39 H 6.757437 13.101319 10.463565 9.437325 9.326799 40 H 7.149534 11.721753 8.242046 9.026674 8.933309 41 H 4.950424 9.403007 5.971366 6.572131 6.507131 42 H 4.903167 6.191487 2.363515 3.300985 4.063805 43 H 3.905913 6.615058 3.926007 2.499306 3.443880 6 7 8 9 10 6 N 0.000000 7 N 2.265471 0.000000 8 N 2.189044 1.351151 0.000000 9 N 7.961065 6.881257 6.028416 0.000000 10 N 15.538436 14.304193 13.533385 7.600090 0.000000 11 C 1.359666 1.319917 2.077347 7.938333 15.455601 12 C 1.318149 2.208863 1.348262 6.787319 14.334129 13 C 3.586121 2.422599 1.437505 4.683786 12.123256 14 C 4.250035 3.336998 2.458543 3.773017 11.363427 15 C 4.228649 3.145001 2.845443 4.671370 12.081841 16 C 4.045412 3.624505 3.389577 5.634985 12.981736 17 C 4.629640 4.169741 4.334997 6.714507 13.830380 18 C 5.360680 4.369611 4.831640 6.963422 13.817309 19 C 5.438399 3.927206 4.413508 6.210945 13.000367 20 C 4.919756 3.286834 3.460369 5.074719 12.144215 21 C 5.694710 4.542015 3.757013 2.378800 9.924043 22 C 6.691467 5.793832 4.847201 1.338772 8.896460 23 C 8.461264 7.953480 6.831581 2.308590 7.765948 24 C 8.843587 7.980824 7.006515 1.343870 6.858042 25 C 10.264822 9.280860 8.366812 2.435735 5.388458 26 C 11.267212 10.436768 9.437390 3.713006 4.831759 27 C 12.586701 11.657077 10.707105 4.854793 3.508147 28 C 12.988741 11.846399 11.020295 5.056685 2.592781 29 C 12.136473 10.847069 10.124531 4.214184 3.510633 30 C 10.764917 9.528593 8.774739 2.829918 4.833328 31 C 14.393272 13.195806 12.402498 6.454807 1.162646 32 H 2.150369 2.097391 3.119063 8.863151 16.337153 33 H 2.149377 3.233653 2.133007 6.605015 14.066100 34 H 3.865386 4.018051 3.519331 5.828901 13.203055 35 H 6.161055 5.259244 5.835716 7.897369 14.512530 36 H 6.194697 4.686891 4.168432 2.554079 9.714708 37 H 9.199921 8.864292 7.687491 3.344847 7.700349 38 H 11.113714 10.486342 9.393931 4.067609 5.633872 39 H 13.390905 12.558696 11.558002 5.819598 3.485939 40 H 12.634272 11.201059 10.588671 4.856233 3.489985 41 H 10.161670 8.789338 8.144945 2.466670 5.655148 42 H 4.211642 2.493796 2.049567 4.768827 11.969902 43 H 4.010195 3.242886 2.081262 4.618169 11.895669 11 12 13 14 15 11 C 0.000000 12 C 2.085252 0.000000 13 C 3.454110 2.514368 0.000000 14 C 4.230978 3.200788 1.547649 0.000000 15 C 3.930244 3.585181 2.536457 1.567622 0.000000 16 C 3.964413 3.656845 3.528492 2.561833 1.397262 17 C 4.329372 4.592859 4.661277 3.838237 2.403831 18 C 4.716831 5.380330 5.053857 4.369470 2.803017 19 C 4.629004 5.273195 4.377830 3.836759 2.391925 20 C 4.239750 4.463262 3.132357 2.582769 1.395370 21 C 5.583156 4.609660 2.509558 1.472908 2.442254 22 C 6.765045 5.507033 3.576665 2.564420 3.642258 23 C 8.797483 7.203153 5.637675 4.738400 5.885336 24 C 8.970687 7.613733 5.686851 4.789218 5.794350 25 C 10.327377 9.040051 7.005520 6.153842 7.064267 26 C 11.437749 10.006180 8.096497 7.287202 8.288926 27 C 12.701114 11.332207 9.338290 8.546448 9.481207 28 C 12.961110 11.775693 9.623279 8.829530 9.617115 29 C 11.998635 10.973591 8.730729 7.926449 8.590309 30 C 10.656657 9.600699 7.391639 6.553299 7.258709 31 C 14.332819 13.185274 10.996993 10.223621 10.969449 32 H 1.081037 3.128392 4.440592 5.178846 4.664028 33 H 3.145654 1.079651 2.844272 3.321330 4.008994 34 H 4.149687 3.413492 3.748289 2.777879 2.174835 35 H 5.477821 6.324268 6.126231 5.453985 3.886626 36 H 5.850319 5.218709 2.930446 2.193749 2.679398 37 H 9.641931 7.937134 6.552647 5.688295 6.849584 38 H 11.409782 9.831892 8.109913 7.329488 8.437159 39 H 13.572486 12.118151 10.205539 9.436044 10.423930 40 H 12.389797 11.519799 9.205236 8.423759 8.952220 41 H 9.947283 9.056370 6.781694 5.939769 6.501820 42 H 3.745131 3.338249 1.087973 2.180173 2.839217 43 H 4.129439 2.791117 1.093036 2.154375 3.474513 16 17 18 19 20 16 C 0.000000 17 C 1.389133 0.000000 18 C 2.433231 1.400817 0.000000 19 C 2.760769 2.371692 1.374267 0.000000 20 C 2.406676 2.753352 2.400364 1.364588 0.000000 21 C 3.575675 4.728869 5.031460 4.285934 3.003830 22 C 4.545276 5.744783 6.167896 5.525398 4.313846 23 C 6.513411 7.741726 8.342280 7.851188 6.699264 24 C 6.616202 7.744326 8.117611 7.462576 6.338593 25 C 7.921494 8.967380 9.222211 8.504981 7.448237 26 C 9.073513 10.163870 10.507876 9.843629 8.769122 27 C 10.296127 11.327209 11.582080 10.874903 9.851551 28 C 10.505994 11.431513 11.520313 10.734490 9.795366 29 C 9.536117 10.389157 10.366727 9.526416 8.637590 30 C 8.205692 9.112350 9.158100 8.337933 7.386764 31 C 11.865508 12.745448 12.773493 11.968115 11.077683 32 H 4.595128 4.657335 4.869193 4.877898 4.760171 33 H 4.016331 5.107968 6.049717 5.988004 5.085336 34 H 1.083302 2.131742 3.400939 3.842312 3.402374 35 H 3.402913 2.151341 1.089131 2.173531 3.399469 36 H 3.970451 4.907826 4.902060 3.928409 2.695706 37 H 7.373611 8.607641 9.286372 8.864081 7.729090 38 H 9.137565 10.298963 10.775996 10.187774 9.068699 39 H 11.197201 12.257257 12.569771 11.895132 10.855778 40 H 9.933220 10.683591 10.523023 9.631268 8.837225 41 H 7.504570 8.334637 8.270125 7.393622 6.490769 42 H 4.040450 4.992484 5.086007 4.163683 2.926700 43 H 4.383126 5.610642 6.101077 5.445281 4.166252 21 22 23 24 25 21 C 0.000000 22 C 1.386291 0.000000 23 C 3.806686 2.435075 0.000000 24 C 3.534642 2.226485 1.396530 0.000000 25 C 4.806158 3.603399 2.546870 1.469845 0.000000 26 C 6.022128 4.729772 3.021845 2.507501 1.401857 27 C 7.219466 5.986686 4.404996 3.777306 2.422815 28 C 7.413229 6.329230 5.212194 4.265296 2.795679 29 C 6.470030 5.544734 4.959896 3.756613 2.422526 30 C 5.105013 4.159802 3.782657 2.477165 1.402302 31 C 8.792372 7.743223 6.616981 5.695410 4.225813 32 H 6.491424 7.725424 9.818565 9.941415 11.274958 33 H 4.642905 5.293656 6.678747 7.265827 8.716332 34 H 3.892238 4.638125 6.314325 6.644095 8.014802 35 H 6.066773 7.167336 9.297677 9.040732 10.087595 36 H 1.084488 2.092209 4.470550 3.873857 4.923022 37 H 4.855181 3.498996 1.081836 2.231229 2.932716 38 H 6.201020 4.842642 2.722243 2.743156 2.165685 39 H 8.156227 6.878946 5.066305 4.656542 3.408498 40 H 6.954290 6.188640 5.905294 4.627087 3.408366 41 H 4.473109 3.765823 4.050299 2.664092 2.147925 42 H 2.700420 3.882668 6.083297 5.893520 7.085358 43 H 2.823124 3.529951 5.246807 5.436661 6.757949 26 27 28 29 30 26 C 0.000000 27 C 1.386642 0.000000 28 C 2.411058 1.401746 0.000000 29 C 2.792287 2.429714 1.402077 0.000000 30 C 2.418436 2.792784 2.411277 1.386189 0.000000 31 C 3.717548 2.450652 1.430136 2.453126 3.719016 32 H 12.420825 13.664775 13.870061 12.859801 11.534201 33 H 9.569880 10.926450 11.487187 10.794088 9.419794 34 H 9.056065 10.334036 10.681845 9.822885 8.471395 35 H 11.378171 12.408349 12.287245 11.108344 9.951857 36 H 6.243609 7.314141 7.305240 6.218404 4.922404 37 H 2.892055 4.221449 5.259435 5.290193 4.299574 38 H 1.085340 2.133110 3.388599 3.877460 3.408275 39 H 2.151410 1.085010 2.157049 3.410849 3.877750 40 H 3.877360 3.410806 2.157287 1.085106 2.150947 41 H 3.396643 3.877416 3.399592 2.150113 1.084734 42 H 8.251311 9.407633 9.551319 8.568234 7.285293 43 H 7.723063 8.986534 9.387915 8.616929 7.292470 31 32 33 34 35 31 C 0.000000 32 H 15.225823 0.000000 33 H 12.909002 4.160798 0.000000 34 H 12.068834 4.865680 3.522651 0.000000 35 H 13.498671 5.455638 7.015822 4.274693 0.000000 36 H 8.621268 6.657852 5.424915 4.524245 5.882258 37 H 6.591341 10.680171 7.307487 7.067582 10.228060 38 H 4.581695 12.428266 9.290377 8.994579 11.680072 39 H 2.669185 14.557797 11.647117 11.169643 13.402788 40 H 2.672877 13.196170 11.427408 10.319783 11.200914 41 H 4.600171 10.775447 8.985293 7.882787 9.042340 42 H 10.875562 4.587515 3.834319 4.491646 6.120006 43 H 10.766215 5.159319 2.779389 4.405294 7.180268 36 37 38 39 40 36 H 0.000000 37 H 5.549990 0.000000 38 H 6.592321 2.239442 0.000000 39 H 8.314176 4.674766 2.460526 0.000000 40 H 6.547812 6.313232 4.962487 4.303553 0.000000 41 H 4.118564 4.776172 4.300189 4.962402 2.487201 42 H 2.704295 7.059762 8.388093 10.321924 8.935882 43 H 3.397635 6.075896 7.635286 9.786105 9.180309 41 42 43 41 H 0.000000 42 H 6.583788 0.000000 43 H 6.816230 1.785317 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402956 0.0579018 0.0550139 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.2635699324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.2186542922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.020845 0.013665 -0.008611 Rot= 1.000000 -0.000295 0.000043 0.000705 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2922 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3221 1113. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57458172 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000167891 -0.000116519 -0.000098556 2 9 0.000188520 0.000157621 0.000134988 3 9 0.000031407 0.000164861 0.000043749 4 8 0.000295516 -0.000127017 0.000239086 5 1 -0.000383471 -0.000005147 -0.000090641 6 7 0.000055296 0.000444886 0.000342638 7 7 -0.000006831 -0.000399588 -0.000307374 8 7 -0.000367713 -0.000122405 0.000711256 9 7 0.000091747 -0.000066505 0.000024764 10 7 0.000011256 -0.000097599 -0.000040504 11 6 0.000024300 0.000385008 -0.000745799 12 6 0.000020809 -0.000187219 0.000078841 13 6 0.000035863 -0.000222007 -0.000036636 14 6 0.000186455 0.000273231 -0.000329174 15 6 0.000144133 -0.000245992 0.000026875 16 6 0.000036059 0.000055085 0.000099224 17 6 -0.000261967 -0.000197756 -0.000089406 18 6 0.000068114 0.000158004 0.000129895 19 6 -0.000031680 -0.000248216 -0.000068095 20 6 -0.000023376 0.000127258 -0.000259319 21 6 -0.000092366 0.000052091 0.000231518 22 6 -0.000200113 0.000143308 0.000023851 23 6 -0.000111832 0.000066425 0.000113069 24 6 0.000051178 -0.000014967 -0.000175873 25 6 0.000053754 -0.000090756 -0.000019176 26 6 -0.000043891 0.000106251 0.000084485 27 6 0.000047584 -0.000020816 -0.000202607 28 6 -0.000036581 -0.000003407 0.000135799 29 6 0.000048571 -0.000134188 -0.000105442 30 6 -0.000054140 0.000098889 0.000095319 31 6 -0.000003113 0.000169916 -0.000001905 32 1 0.000034175 0.000043120 -0.000101080 33 1 -0.000014013 -0.000029356 0.000015953 34 1 0.000018918 -0.000070343 -0.000061750 35 1 0.000005983 0.000035162 -0.000031980 36 1 0.000010239 -0.000072678 0.000101164 37 1 -0.000016540 0.000008010 0.000034586 38 1 0.000020763 -0.000061518 -0.000017813 39 1 -0.000003547 -0.000025672 0.000039088 40 1 -0.000015280 0.000050019 0.000018492 41 1 0.000009151 0.000006091 -0.000023179 42 1 -0.000064743 0.000045643 0.000042034 43 1 0.000073515 -0.000031203 0.000039634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745799 RMS 0.000166872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624934 RMS 0.000119429 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 DE= -2.34D-05 DEPred=-3.70D-05 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 2.1213D-01 2.8043D-01 Trust test= 6.32D-01 RLast= 9.35D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00401 0.00894 0.01119 0.01165 0.01207 Eigenvalues --- 0.01412 0.01546 0.01581 0.01645 0.01690 Eigenvalues --- 0.01728 0.01789 0.01803 0.01831 0.02025 Eigenvalues --- 0.02063 0.02064 0.02091 0.02123 0.02125 Eigenvalues --- 0.02133 0.02167 0.02167 0.02176 0.02179 Eigenvalues --- 0.02197 0.02200 0.02219 0.02237 0.02254 Eigenvalues --- 0.02258 0.02332 0.02451 0.02473 0.02519 Eigenvalues --- 0.02575 0.03061 0.04921 0.05513 0.05988 Eigenvalues --- 0.07204 0.07700 0.09237 0.12657 0.13975 Eigenvalues --- 0.15970 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16059 Eigenvalues --- 0.16453 0.17250 0.20447 0.22001 0.22086 Eigenvalues --- 0.22782 0.22971 0.23484 0.23591 0.23664 Eigenvalues --- 0.23779 0.24004 0.24781 0.24891 0.24949 Eigenvalues --- 0.24954 0.24996 0.24998 0.25000 0.25522 Eigenvalues --- 0.26303 0.27090 0.27753 0.29535 0.31619 Eigenvalues --- 0.34381 0.34454 0.34891 0.35001 0.35251 Eigenvalues --- 0.35300 0.35315 0.35377 0.35483 0.35526 Eigenvalues --- 0.35734 0.35770 0.35807 0.35957 0.36459 Eigenvalues --- 0.40070 0.40983 0.41554 0.42068 0.42301 Eigenvalues --- 0.42438 0.43873 0.44419 0.45324 0.45356 Eigenvalues --- 0.45870 0.46521 0.46696 0.46717 0.47853 Eigenvalues --- 0.48117 0.48498 0.51506 0.51749 0.52370 Eigenvalues --- 0.53637 0.53886 0.54213 0.55620 0.56769 Eigenvalues --- 0.59933 0.64156 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.79984939D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65011 0.34989 Iteration 1 RMS(Cart)= 0.01115808 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00007547 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36566 0.00010 0.00005 0.00032 0.00037 3.36603 R2 3.20542 0.00011 -0.00010 0.00053 0.00044 3.20585 R3 2.54067 -0.00027 -0.00003 -0.00039 -0.00041 2.54026 R4 2.57666 0.00013 -0.00030 0.00035 0.00005 2.57671 R5 1.82578 0.00038 -0.00054 0.00135 0.00082 1.82659 R6 2.66964 0.00013 0.00031 -0.00012 0.00019 2.66983 R7 2.56940 -0.00006 0.00014 -0.00028 -0.00015 2.56925 R8 2.49094 0.00027 0.00012 0.00008 0.00020 2.49114 R9 2.55330 0.00049 0.00019 0.00040 0.00059 2.55389 R10 2.49428 -0.00002 -0.00007 0.00005 -0.00001 2.49427 R11 2.54785 -0.00004 -0.00008 0.00008 0.00000 2.54785 R12 2.71649 -0.00007 0.00006 -0.00024 -0.00018 2.71631 R13 2.52991 -0.00015 -0.00018 -0.00000 -0.00018 2.52973 R14 2.53955 -0.00016 0.00014 -0.00032 -0.00018 2.53936 R15 2.19708 -0.00007 0.00003 -0.00008 -0.00005 2.19703 R16 2.04286 0.00011 -0.00007 0.00033 0.00026 2.04312 R17 2.04025 0.00004 -0.00013 0.00030 0.00016 2.04041 R18 2.92463 -0.00022 -0.00004 -0.00044 -0.00048 2.92415 R19 2.05597 0.00003 -0.00009 0.00021 0.00012 2.05609 R20 2.06554 0.00008 -0.00015 0.00039 0.00024 2.06577 R21 2.96238 -0.00008 0.00060 -0.00109 -0.00049 2.96189 R22 2.78339 0.00021 -0.00039 0.00096 0.00057 2.78396 R23 2.64044 0.00000 -0.00010 0.00016 0.00006 2.64050 R24 2.63687 0.00023 0.00023 0.00001 0.00023 2.63710 R25 2.62508 0.00003 0.00002 0.00003 0.00005 2.62513 R26 2.04714 0.00007 -0.00009 0.00028 0.00019 2.04733 R27 2.64716 0.00003 0.00028 -0.00031 -0.00002 2.64714 R28 2.59699 -0.00023 -0.00015 -0.00026 -0.00040 2.59658 R29 2.05816 0.00003 -0.00008 0.00018 0.00010 2.05826 R30 2.57870 -0.00012 -0.00011 -0.00009 -0.00020 2.57850 R31 2.61971 -0.00011 -0.00009 0.00009 -0.00001 2.61970 R32 2.04939 -0.00006 -0.00000 -0.00009 -0.00009 2.04930 R33 2.63906 -0.00008 -0.00006 -0.00015 -0.00021 2.63885 R34 2.04437 0.00002 -0.00011 0.00020 0.00009 2.04446 R35 2.77760 -0.00004 0.00002 -0.00011 -0.00009 2.77751 R36 2.64913 -0.00004 0.00007 -0.00017 -0.00010 2.64903 R37 2.64997 0.00006 0.00012 -0.00008 0.00004 2.65001 R38 2.62037 -0.00009 -0.00012 0.00003 -0.00009 2.62029 R39 2.05100 0.00007 -0.00014 0.00034 0.00021 2.05121 R40 2.64892 0.00005 0.00011 -0.00008 0.00003 2.64894 R41 2.05037 0.00005 -0.00010 0.00025 0.00015 2.05052 R42 2.64954 -0.00000 0.00005 -0.00008 -0.00003 2.64951 R43 2.70256 -0.00002 -0.00012 0.00015 0.00002 2.70259 R44 2.61952 -0.00008 -0.00014 0.00009 -0.00005 2.61946 R45 2.05055 0.00005 -0.00008 0.00024 0.00016 2.05071 R46 2.04985 0.00002 -0.00010 0.00019 0.00010 2.04995 A1 1.55099 -0.00009 -0.00018 0.00009 -0.00009 1.55089 A2 1.89413 -0.00010 0.00044 -0.00119 -0.00075 1.89338 A3 1.78503 0.00055 0.00024 0.00120 0.00144 1.78647 A4 1.78196 0.00056 0.00023 0.00133 0.00156 1.78352 A5 1.91681 -0.00034 -0.00005 -0.00081 -0.00086 1.91595 A6 2.10473 -0.00001 -0.00008 0.00016 0.00009 2.10482 A7 2.25094 0.00035 0.00005 0.00086 0.00090 2.25185 A8 1.95807 -0.00002 -0.00031 0.00041 0.00010 1.95817 A9 2.01470 -0.00062 -0.00031 -0.00149 -0.00180 2.01290 A10 2.14906 0.00030 0.00017 0.00066 0.00083 2.14989 A11 2.11940 0.00032 0.00014 0.00083 0.00097 2.12037 A12 1.92613 -0.00014 -0.00011 -0.00023 -0.00034 1.92579 A13 2.21821 0.00007 0.00019 -0.00008 0.00011 2.21832 A14 2.13885 0.00007 -0.00008 0.00031 0.00023 2.13908 A15 1.93448 -0.00018 -0.00017 -0.00029 -0.00047 1.93402 A16 1.87959 0.00001 -0.00009 -0.00048 -0.00057 1.87902 A17 1.91841 0.00013 0.00039 0.00052 0.00091 1.91932 A18 1.92697 -0.00006 -0.00012 -0.00068 -0.00080 1.92617 A19 1.88679 0.00012 0.00021 0.00052 0.00074 1.88753 A20 1.91784 -0.00002 -0.00023 0.00042 0.00019 1.91804 A21 1.82850 0.00016 0.00005 0.00020 0.00025 1.82875 A22 1.94721 -0.00005 0.00035 -0.00103 -0.00068 1.94654 A23 1.96089 -0.00018 -0.00034 -0.00006 -0.00040 1.96050 A24 1.90267 -0.00021 -0.00007 -0.00040 -0.00047 1.90221 A25 1.96077 0.00004 -0.00021 0.00090 0.00069 1.96146 A26 1.86469 0.00021 0.00022 0.00035 0.00057 1.86525 A27 2.08463 -0.00018 -0.00024 -0.00004 -0.00028 2.08434 A28 2.11532 0.00028 0.00014 0.00026 0.00040 2.11572 A29 2.07760 -0.00010 0.00007 -0.00020 -0.00013 2.07746 A30 2.08118 0.00003 0.00008 0.00004 0.00012 2.08130 A31 2.12922 0.00002 -0.00023 0.00041 0.00018 2.12940 A32 2.07010 -0.00005 0.00015 -0.00051 -0.00036 2.06975 A33 2.07092 0.00003 -0.00007 0.00027 0.00020 2.07112 A34 2.09144 -0.00003 0.00011 -0.00019 -0.00008 2.09136 A35 2.11911 0.00000 -0.00002 -0.00000 -0.00003 2.11909 A36 2.04965 -0.00004 -0.00031 0.00011 -0.00021 2.04944 A37 2.07711 0.00004 0.00018 0.00004 0.00022 2.07733 A38 2.15436 -0.00000 0.00014 -0.00010 0.00004 2.15439 A39 2.13671 0.00015 0.00052 0.00002 0.00053 2.13724 A40 2.06968 0.00017 0.00037 0.00001 0.00038 2.07006 A41 2.11495 -0.00013 0.00002 -0.00008 -0.00005 2.11490 A42 2.09683 -0.00004 -0.00037 0.00009 -0.00028 2.09656 A43 2.22497 -0.00007 -0.00036 0.00058 0.00022 2.22519 A44 2.04788 0.00014 0.00037 -0.00010 0.00027 2.04814 A45 2.01032 -0.00007 -0.00001 -0.00047 -0.00048 2.00983 A46 1.96552 0.00005 0.00032 -0.00039 -0.00007 1.96545 A47 2.19428 0.00002 -0.00033 0.00061 0.00027 2.19455 A48 2.12220 -0.00008 -0.00002 -0.00026 -0.00028 2.12192 A49 1.94679 -0.00003 0.00008 -0.00021 -0.00012 1.94666 A50 2.10325 0.00005 -0.00019 0.00050 0.00030 2.10355 A51 2.23294 -0.00002 0.00015 -0.00033 -0.00018 2.23275 A52 2.00331 0.00009 0.00009 0.00011 0.00020 2.00351 A53 2.09179 -0.00007 -0.00006 -0.00013 -0.00020 2.09160 A54 2.18794 -0.00002 -0.00004 0.00005 0.00001 2.18795 A55 2.12305 0.00001 -0.00017 0.00029 0.00012 2.12317 A56 2.07997 -0.00000 0.00006 -0.00008 -0.00001 2.07995 A57 2.08017 -0.00001 0.00011 -0.00022 -0.00011 2.08006 A58 2.10577 0.00000 -0.00007 0.00012 0.00005 2.10582 A59 2.10411 -0.00001 0.00012 -0.00026 -0.00014 2.10397 A60 2.07321 0.00001 -0.00005 0.00014 0.00009 2.07330 A61 2.08900 0.00004 -0.00009 0.00026 0.00017 2.08917 A62 2.10364 -0.00001 -0.00010 0.00012 0.00002 2.10366 A63 2.09053 -0.00002 0.00019 -0.00038 -0.00019 2.09034 A64 2.09658 -0.00005 0.00021 -0.00050 -0.00030 2.09629 A65 2.09176 0.00006 -0.00008 0.00027 0.00020 2.09195 A66 2.09484 -0.00000 -0.00013 0.00023 0.00010 2.09494 A67 2.08946 0.00003 -0.00015 0.00035 0.00020 2.08967 A68 2.09031 -0.00003 0.00020 -0.00042 -0.00022 2.09008 A69 2.10342 -0.00000 -0.00005 0.00007 0.00002 2.10344 A70 2.10536 -0.00001 -0.00000 -0.00002 -0.00002 2.10534 A71 2.07528 -0.00001 0.00013 -0.00025 -0.00012 2.07516 A72 2.10254 0.00002 -0.00013 0.00027 0.00014 2.10269 A73 3.14226 -0.00016 -0.00105 -0.00418 -0.00523 3.13703 A74 3.14152 -0.00003 -0.00034 -0.00044 -0.00079 3.14074 D1 -0.00703 0.00007 0.00259 -0.00238 0.00021 -0.00682 D2 3.08259 -0.00000 0.00174 -0.00319 -0.00145 3.08113 D3 -0.00112 -0.00006 -0.00277 0.00298 0.00022 -0.00090 D4 3.11985 -0.00002 -0.00084 0.00083 -0.00001 3.11984 D5 -2.89609 0.00013 -0.00126 0.00425 0.00299 -2.89310 D6 -0.83998 -0.00005 -0.00113 0.00337 0.00224 -0.83774 D7 1.25362 0.00007 -0.00084 0.00305 0.00221 1.25583 D8 0.00399 0.00003 0.00056 -0.00040 0.00016 0.00415 D9 3.13798 -0.00002 -0.00003 -0.00041 -0.00043 3.13755 D10 -0.01272 -0.00003 -0.00050 0.00023 -0.00027 -0.01299 D11 3.12813 -0.00001 0.00020 -0.00022 -0.00002 3.12812 D12 -0.01381 0.00000 0.00003 -0.00022 -0.00019 -0.01400 D13 -3.01225 -0.00007 0.00056 -0.00170 -0.00114 -3.01338 D14 0.00608 -0.00002 -0.00038 0.00040 0.00002 0.00610 D15 -3.12805 0.00003 0.00020 0.00040 0.00060 -3.12745 D16 0.01763 0.00001 0.00031 -0.00002 0.00029 0.01792 D17 -3.12326 -0.00001 -0.00035 0.00040 0.00005 -3.12321 D18 3.00060 0.00004 -0.00029 0.00152 0.00123 3.00183 D19 -0.14029 0.00002 -0.00095 0.00194 0.00099 -0.13930 D20 1.72940 -0.00011 -0.00150 0.00083 -0.00067 1.72873 D21 -0.38011 0.00007 -0.00120 0.00214 0.00094 -0.37917 D22 -2.46909 0.00001 -0.00109 0.00163 0.00053 -2.46856 D23 -1.23870 -0.00012 -0.00085 -0.00079 -0.00164 -1.24034 D24 2.93497 0.00006 -0.00055 0.00052 -0.00003 2.93495 D25 0.84599 -0.00000 -0.00044 0.00001 -0.00044 0.84555 D26 0.01350 -0.00006 -0.00166 0.00106 -0.00060 0.01290 D27 -3.07856 0.00001 -0.00084 0.00181 0.00097 -3.07759 D28 -0.01471 0.00001 -0.00050 0.00128 0.00078 -0.01393 D29 -3.13936 0.00001 0.00040 -0.00035 0.00005 -3.13931 D30 1.19693 0.00017 0.01069 0.00203 0.01272 1.20965 D31 -0.88931 0.00024 0.01029 0.00333 0.01361 -0.87570 D32 -2.95271 0.00008 0.01018 0.00261 0.01279 -2.93992 D33 -3.00502 0.00003 0.01039 0.00080 0.01120 -2.99382 D34 1.19193 0.00010 0.00999 0.00210 0.01209 1.20402 D35 -0.87146 -0.00006 0.00989 0.00138 0.01127 -0.86020 D36 -0.90665 0.00004 0.01018 0.00124 0.01142 -0.89523 D37 -2.99288 0.00011 0.00978 0.00253 0.01231 -2.98057 D38 1.22691 -0.00004 0.00967 0.00181 0.01148 1.23839 D39 -0.09092 -0.00003 0.00366 -0.00495 -0.00129 -0.09221 D40 -3.11742 -0.00001 0.00400 -0.00515 -0.00115 -3.11857 D41 1.92003 0.00002 0.00388 -0.00553 -0.00165 1.91838 D42 -1.10647 0.00004 0.00422 -0.00574 -0.00152 -1.10798 D43 -2.24032 0.00008 0.00372 -0.00448 -0.00075 -2.24108 D44 1.01637 0.00010 0.00406 -0.00468 -0.00061 1.01575 D45 0.13065 0.00005 0.00036 -0.00003 0.00033 0.13098 D46 -3.00333 0.00004 0.00028 -0.00080 -0.00051 -3.00385 D47 -1.92597 -0.00007 0.00067 -0.00086 -0.00018 -1.92615 D48 1.22323 -0.00008 0.00060 -0.00163 -0.00103 1.22220 D49 2.27152 0.00003 0.00073 -0.00111 -0.00038 2.27115 D50 -0.86246 0.00001 0.00066 -0.00188 -0.00122 -0.86368 D51 -3.05560 -0.00003 0.00004 -0.00042 -0.00038 -3.05599 D52 0.00611 -0.00004 0.00004 -0.00119 -0.00115 0.00496 D53 -0.02661 -0.00002 -0.00029 -0.00019 -0.00048 -0.02709 D54 3.03511 -0.00004 -0.00029 -0.00096 -0.00125 3.03386 D55 0.02837 -0.00003 -0.00043 -0.00050 -0.00093 0.02744 D56 3.10782 -0.00001 0.00006 -0.00006 0.00001 3.10783 D57 -2.99858 -0.00000 -0.00007 -0.00071 -0.00078 -2.99936 D58 0.08087 0.00002 0.00042 -0.00027 0.00016 0.08102 D59 -3.14149 -0.00004 -0.00037 -0.00087 -0.00124 3.14046 D60 -0.06297 0.00002 -0.00009 0.00063 0.00054 -0.06243 D61 0.07726 -0.00002 -0.00035 -0.00017 -0.00052 0.07674 D62 -3.12740 0.00003 -0.00007 0.00133 0.00126 -3.12614 D63 -3.10885 0.00006 0.00057 0.00096 0.00153 -3.10732 D64 0.09939 0.00002 0.00045 0.00024 0.00069 0.10008 D65 0.09654 -0.00000 0.00030 -0.00058 -0.00028 0.09626 D66 -2.97840 -0.00004 0.00018 -0.00129 -0.00112 -2.97952 D67 -0.04143 -0.00001 -0.00016 0.00010 -0.00006 -0.04149 D68 3.03031 0.00003 -0.00003 0.00086 0.00083 3.03114 D69 3.03117 0.00003 0.00032 0.00077 0.00109 3.03225 D70 -0.04664 -0.00000 -0.00020 0.00030 0.00011 -0.04653 D71 0.07452 0.00004 0.00042 0.00033 0.00075 0.07527 D72 -3.12341 -0.00003 -0.00049 -0.00055 -0.00105 -3.12445 D73 -3.07455 0.00005 0.00050 0.00109 0.00159 -3.07296 D74 0.01072 -0.00002 -0.00042 0.00020 -0.00021 0.01050 D75 0.00920 0.00004 0.00253 -0.00314 -0.00062 0.00858 D76 3.13277 0.00004 0.00156 -0.00141 0.00015 3.13292 D77 -3.10986 -0.00000 0.00043 -0.00081 -0.00038 -3.11024 D78 0.01371 -0.00000 -0.00054 0.00093 0.00039 0.01410 D79 -2.97289 0.00000 -0.00082 0.00147 0.00065 -2.97224 D80 0.16665 0.00001 -0.00071 0.00145 0.00073 0.16738 D81 0.18757 0.00000 0.00019 -0.00035 -0.00016 0.18741 D82 -2.95608 0.00001 0.00029 -0.00037 -0.00008 -2.95616 D83 -3.13647 0.00000 0.00004 0.00004 0.00008 -3.13639 D84 0.02006 0.00000 0.00001 0.00012 0.00013 0.02019 D85 0.00718 -0.00000 -0.00007 0.00006 -0.00001 0.00717 D86 -3.11948 -0.00000 -0.00009 0.00014 0.00004 -3.11943 D87 3.13684 -0.00000 -0.00005 -0.00001 -0.00005 3.13679 D88 -0.00321 -0.00000 -0.00005 -0.00007 -0.00013 -0.00334 D89 -0.00676 0.00000 0.00005 -0.00002 0.00003 -0.00673 D90 3.13637 -0.00000 0.00005 -0.00009 -0.00004 3.13633 D91 -0.00251 0.00000 0.00004 -0.00006 -0.00002 -0.00253 D92 -3.13883 0.00000 0.00000 -0.00002 -0.00001 -3.13884 D93 3.12441 -0.00000 0.00007 -0.00014 -0.00007 3.12434 D94 -0.01191 -0.00000 0.00003 -0.00010 -0.00007 -0.01198 D95 -0.00266 0.00000 0.00000 0.00002 0.00002 -0.00264 D96 3.14156 -0.00000 -0.00003 0.00001 -0.00002 3.14154 D97 3.13370 0.00000 0.00004 -0.00002 0.00002 3.13371 D98 -0.00526 -0.00000 0.00000 -0.00003 -0.00002 -0.00529 D99 0.00307 -0.00000 -0.00002 0.00002 -0.00000 0.00307 D100 -3.14002 -0.00000 -0.00002 -0.00001 -0.00003 -3.14004 D101 -3.14115 0.00000 0.00002 0.00002 0.00004 -3.14111 D102 -0.00106 0.00000 0.00002 -0.00001 0.00001 -0.00105 D103 0.00168 -0.00000 -0.00001 -0.00001 -0.00002 0.00166 D104 -3.14147 0.00000 -0.00001 0.00006 0.00005 -3.14143 D105 -3.13840 -0.00000 -0.00001 0.00001 0.00000 -3.13840 D106 0.00163 0.00000 -0.00001 0.00008 0.00008 0.00170 Item Value Threshold Converged? Maximum Force 0.000625 0.000002 NO RMS Force 0.000119 0.000001 NO Maximum Displacement 0.073653 0.000006 NO RMS Displacement 0.011159 0.000004 NO Predicted change in Energy=-9.011956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191482 5.319487 7.769602 2 9 0 -0.077542 7.407296 1.293781 3 9 0 3.018396 10.137657 4.858503 4 8 0 2.702322 5.900978 5.078700 5 1 0 1.749255 5.742527 5.049420 6 7 0 4.790587 6.215282 1.518032 7 7 0 4.788638 8.217757 2.574573 8 7 0 4.680984 7.207647 3.465941 9 7 0 1.887906 7.701257 8.786190 10 7 0 -0.108638 9.177993 15.969929 11 6 0 4.855373 7.570229 1.426349 12 6 0 4.670750 6.025829 2.817083 13 6 0 4.422743 7.480608 4.853369 14 6 0 2.922030 7.292879 5.180553 15 6 0 2.068489 8.088011 4.133718 16 6 0 1.315415 7.387504 3.187887 17 6 0 0.642361 8.093066 2.198468 18 6 0 0.641973 9.493627 2.172350 19 6 0 1.427317 10.143990 3.093373 20 6 0 2.150827 9.477863 4.039218 21 6 0 2.567499 7.819660 6.509896 22 6 0 2.207388 7.095616 7.635893 23 6 0 1.758149 5.480106 9.401906 24 6 0 1.646550 6.821677 9.773010 25 6 0 1.277185 7.306339 11.110536 26 6 0 1.212612 6.443675 12.213576 27 6 0 0.855819 6.921965 13.465209 28 6 0 0.559572 8.282062 13.630442 29 6 0 0.627095 9.154705 12.535129 30 6 0 0.984327 8.666204 11.288055 31 6 0 0.191130 8.779024 14.919862 32 1 0 4.961978 8.095305 0.487271 33 1 0 4.575135 5.081309 3.331450 34 1 0 1.297519 6.304726 3.155782 35 1 0 -0.018172 10.008968 1.475964 36 1 0 2.578879 8.896402 6.638388 37 1 0 1.585139 4.604429 10.013236 38 1 0 1.454725 5.391086 12.105678 39 1 0 0.808944 6.252894 14.318184 40 1 0 0.397957 10.206834 12.669885 41 1 0 1.040519 9.330593 10.432375 42 1 0 4.727724 8.506290 5.050310 43 1 0 4.996657 6.794646 5.481922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172425 0.000000 3 F 5.689732 5.454076 0.000000 4 O 2.800008 4.931759 4.254156 0.000000 5 H 2.788175 4.495939 4.578683 0.966592 0.000000 6 N 6.829343 5.016958 5.448343 4.139806 4.684432 7 N 6.491033 5.096762 3.469310 3.998854 4.635675 8 N 5.318296 5.234665 3.645325 2.867661 3.639920 9 N 2.607382 7.751490 4.758232 4.201162 4.221291 10 N 9.350079 14.782614 11.582879 11.715768 11.597919 11 C 7.238716 4.937385 4.663245 4.556500 5.110294 12 C 5.583291 5.174474 4.879017 3.000868 3.687645 13 C 4.260679 5.738345 3.005350 2.346456 3.194824 14 C 3.336338 4.910959 2.864570 1.412811 1.948381 15 C 4.571597 3.624095 2.372485 2.465329 2.538053 16 C 5.102578 2.351246 3.640665 2.776409 2.521799 17 C 6.413272 1.344247 4.111165 4.164664 3.857224 18 C 7.152179 2.375365 3.643841 5.059549 4.855343 19 C 6.762166 3.604528 2.376395 4.854926 4.827281 20 C 5.586547 4.097598 1.363536 3.765472 3.890309 21 C 2.824732 5.862947 2.881583 2.397466 2.667770 22 C 1.781225 6.748366 4.198291 2.865547 2.954755 23 C 1.696464 8.533786 6.627481 4.445076 4.360398 24 C 2.562648 8.672529 6.085233 4.898866 4.846381 25 C 3.993164 9.910306 7.080685 6.355242 6.277379 26 C 4.687311 11.037889 8.426355 7.308913 7.218360 27 C 6.065630 12.216807 9.438899 8.647862 8.544870 28 C 6.766789 12.384036 9.297095 9.131990 9.027654 29 C 6.313989 11.398151 8.100315 8.395931 8.302894 30 C 5.003723 10.129064 6.902300 7.010997 6.932068 31 C 8.191216 13.697588 10.538988 10.556406 10.443835 32 H 8.271225 5.149813 5.201575 5.567974 6.055605 33 H 5.043384 5.586566 5.506540 2.689269 3.372570 34 H 4.801792 2.563884 4.533436 2.415388 2.026327 35 H 8.153753 2.608718 4.547402 6.103800 5.839170 36 H 3.771478 6.151328 2.214019 3.379413 3.627675 37 H 2.431636 9.308570 7.696890 5.222910 5.095260 38 H 4.398806 11.104507 8.803213 7.155062 7.071142 39 H 6.757705 13.105479 10.462248 9.438050 9.330308 40 H 7.149522 11.725155 8.239489 9.026438 8.934625 41 H 4.950156 9.405479 5.969204 6.571582 6.507898 42 H 4.897222 6.197570 2.370644 3.300108 4.063209 43 H 3.908782 6.607826 3.934196 2.495036 3.440876 6 7 8 9 10 6 N 0.000000 7 N 2.264109 0.000000 8 N 2.188870 1.351462 0.000000 9 N 7.966166 6.874969 6.029095 0.000000 10 N 15.544691 14.294787 13.534123 7.600858 0.000000 11 C 1.359589 1.319911 2.078897 7.936642 15.451279 12 C 1.318252 2.208451 1.348264 6.795699 14.344897 13 C 3.586200 2.422845 1.437412 4.684140 12.124044 14 C 4.250504 3.336279 2.457861 3.773169 11.364385 15 C 4.214113 3.137990 2.836565 4.672010 12.084032 16 C 4.029807 3.623362 3.381822 5.636238 12.985160 17 C 4.604004 4.165167 4.324458 6.715875 13.834529 18 C 5.327914 4.357116 4.817956 6.964756 13.821586 19 C 5.406295 3.908709 4.398553 6.211864 13.003769 20 C 4.895830 3.269725 3.447351 5.075352 12.146480 21 C 5.695161 4.536376 3.755935 2.378524 9.924666 22 C 6.698965 5.791288 4.849715 1.338676 8.896990 23 C 8.478893 7.955568 6.838350 2.308561 7.765191 24 C 8.854227 7.977421 7.009699 1.343774 6.858187 25 C 10.273779 9.274893 8.368717 2.435472 5.388627 26 C 11.280458 10.432914 9.441100 3.712750 4.830361 27 C 12.598287 11.651270 10.709756 4.854454 3.506204 28 C 12.995521 11.837288 11.020776 5.056539 2.592758 29 C 12.138835 10.835543 10.123005 4.213870 3.512791 30 C 10.767915 9.518333 8.773718 2.829647 4.834920 31 C 14.399196 13.185532 12.402432 6.454654 1.162617 32 H 2.150890 2.098063 3.120796 8.858738 16.327770 33 H 2.149605 3.233535 2.133214 6.621142 14.087289 34 H 3.858983 4.023109 3.515580 5.830983 13.207397 35 H 6.125192 5.246027 5.821467 7.899244 14.518048 36 H 6.188546 4.675274 4.163552 2.553207 9.714922 37 H 9.221618 8.868610 7.695978 3.344795 7.698608 38 H 11.131287 10.485562 9.399665 4.067375 5.631803 39 H 13.405178 12.554324 11.561809 5.819353 3.482302 40 H 12.632954 11.187039 10.585464 4.856022 3.493629 41 H 10.160398 8.776779 8.141934 2.466318 5.657593 42 H 4.210660 2.493238 2.049118 4.761244 11.961591 43 H 4.011303 3.243639 2.081922 4.626496 11.905573 11 12 13 14 15 11 C 0.000000 12 C 2.086480 0.000000 13 C 3.455382 2.514826 0.000000 14 C 4.231877 3.201473 1.547395 0.000000 15 C 3.919779 3.571819 2.535616 1.567364 0.000000 16 C 3.958246 3.640046 3.526753 2.561422 1.397293 17 C 4.314974 4.569910 4.659924 3.837971 2.403968 18 C 4.691345 5.354657 5.053150 4.369352 2.803154 19 C 4.599433 5.249328 4.377643 3.836576 2.391750 20 C 4.216720 4.445241 3.132646 2.582935 1.395493 21 C 5.580236 4.612848 2.510173 1.473208 2.442795 22 C 6.767239 5.516660 3.577494 2.564824 3.642715 23 C 8.807435 7.220869 5.638373 4.739259 5.886533 24 C 8.973495 7.626537 5.687205 4.789524 5.795105 25 C 10.327465 9.051925 7.005501 6.153892 7.064924 26 C 11.441289 10.021347 8.096470 7.287432 8.289781 27 C 12.702394 11.346336 9.338031 8.546480 9.481927 28 C 12.957643 11.786480 9.623068 8.829514 9.617809 29 C 11.991409 10.980958 8.730349 7.926090 8.590643 30 C 10.650793 9.608260 7.391450 6.553037 7.259080 31 C 14.327988 13.195618 10.996669 10.223530 10.970090 32 H 1.081174 3.129787 4.442008 5.179978 4.654988 33 H 3.146850 1.079737 2.845364 3.323098 3.995894 34 H 4.153404 3.401645 3.745868 2.777622 2.175054 35 H 5.449895 6.296824 6.125454 5.453980 3.886886 36 H 5.840078 5.217134 2.930973 2.194156 2.680926 37 H 9.655311 7.957763 6.553520 5.689452 6.851109 38 H 11.417580 9.850062 8.109946 7.329881 8.438143 39 H 13.576022 12.134267 10.205369 9.436260 10.424847 40 H 12.378907 11.524551 9.204843 8.423311 8.952443 41 H 9.937831 9.060503 6.781386 5.939191 6.501831 42 H 3.745076 3.338148 1.088036 2.179417 2.843700 43 H 4.131484 2.792608 1.093161 2.154794 3.473415 16 17 18 19 20 16 C 0.000000 17 C 1.389161 0.000000 18 C 2.433227 1.400804 0.000000 19 C 2.760374 2.371349 1.374053 0.000000 20 C 2.406716 2.753452 2.400435 1.364483 0.000000 21 C 3.576342 4.729622 5.032308 4.286625 3.004580 22 C 4.545940 5.745416 6.168573 5.525901 4.314438 23 C 6.515229 7.743517 8.343900 7.852314 6.700348 24 C 6.617677 7.745870 8.119023 7.463469 6.339242 25 C 7.923157 8.969219 9.223822 8.505863 7.448644 26 C 9.075485 10.166025 10.509713 9.844619 8.769645 27 C 10.298121 11.329452 11.583948 10.875801 9.851851 28 C 10.508020 11.433836 11.522264 10.735436 9.795592 29 C 9.537699 10.391047 10.368331 9.527108 8.637516 30 C 8.207156 9.114056 9.159581 8.338639 7.386822 31 C 11.867585 12.747863 12.775484 11.969007 11.077779 32 H 4.592574 4.646213 4.843267 4.845896 4.736071 33 H 3.995613 5.081441 6.023440 5.966253 5.070295 34 H 1.083402 2.131629 3.400877 3.841964 3.402557 35 H 3.403117 2.151510 1.089183 2.173403 3.399544 36 H 3.972288 4.910024 4.904465 3.930611 2.697593 37 H 7.375883 8.609879 9.288343 8.865446 7.730411 38 H 9.139589 10.301138 10.777868 10.188842 9.069404 39 H 11.199436 12.259751 12.571854 11.896192 10.856252 40 H 9.934718 10.685425 10.524565 9.631880 8.836988 41 H 7.505582 8.335900 8.271242 7.394064 6.490526 42 H 4.045263 4.999395 5.094198 4.171852 2.933711 43 H 4.377856 5.605966 6.099265 5.446417 4.168908 21 22 23 24 25 21 C 0.000000 22 C 1.386286 0.000000 23 C 3.806872 2.435259 0.000000 24 C 3.534406 2.226398 1.396418 0.000000 25 C 4.805652 3.603168 2.546737 1.469797 0.000000 26 C 6.021712 4.729670 3.021848 2.507499 1.401804 27 C 7.218870 5.986469 4.404951 3.777254 2.422763 28 C 7.412676 6.329105 5.212299 4.265447 2.795878 29 C 6.469231 5.544338 4.959743 3.756543 2.422507 30 C 5.104299 4.159436 3.782536 2.477132 1.402324 31 C 8.791759 7.743084 6.617118 5.695572 4.226024 32 H 6.487027 7.725927 9.827232 9.941787 11.271820 33 H 4.650988 5.309604 6.704094 7.286918 8.737357 34 H 3.893323 4.639479 6.317139 6.646561 8.017590 35 H 6.067886 7.168365 9.299809 9.042737 10.089952 36 H 1.084442 2.091854 4.470090 3.872929 4.921668 37 H 4.855526 3.499280 1.081882 2.231068 2.932442 38 H 6.200727 4.842613 2.722201 2.743124 2.165646 39 H 8.155773 6.878868 5.066358 4.656577 3.408519 40 H 6.953487 6.188278 5.905232 4.627112 3.408443 41 H 4.472184 3.765238 4.050075 2.663963 2.147910 42 H 2.696001 3.876511 6.075569 5.885189 7.076188 43 H 2.829875 3.536976 5.251877 5.444022 6.765914 26 27 28 29 30 26 C 0.000000 27 C 1.386596 0.000000 28 C 2.411149 1.401759 0.000000 29 C 2.792116 2.429505 1.402062 0.000000 30 C 2.418334 2.792648 2.411382 1.386161 0.000000 31 C 3.717696 2.450815 1.430148 2.453193 3.719128 32 H 12.421427 13.662508 13.862143 12.847740 11.524086 33 H 9.594517 10.950543 11.508206 10.811442 9.436786 34 H 9.059258 10.337329 10.685174 9.825681 8.473992 35 H 11.380793 12.411102 12.290132 11.110862 9.954152 36 H 6.242217 7.312511 7.303687 6.216730 4.920873 37 H 2.891902 4.221255 5.259368 5.289878 4.299320 38 H 1.085451 2.133213 3.388797 3.877400 3.408251 39 H 2.151446 1.085089 2.157011 3.410698 3.877693 40 H 3.877273 3.410652 2.157206 1.085190 2.151006 41 H 3.396555 3.877330 3.399759 2.150216 1.084785 42 H 8.241527 9.397460 9.541616 8.559096 7.276541 43 H 7.730287 8.994199 9.396729 8.626163 7.301555 31 32 33 34 35 31 C 0.000000 32 H 15.216049 0.000000 33 H 12.929961 4.162111 0.000000 34 H 12.072275 4.873949 3.502910 0.000000 35 H 13.501665 5.426003 6.987354 4.274838 0.000000 36 H 8.619625 6.645085 5.429163 4.526281 5.884989 37 H 6.591318 10.692673 7.335786 7.070956 10.230574 38 H 4.581967 12.433865 9.317725 8.997783 11.682683 39 H 2.669277 14.558033 11.673265 11.173210 13.405776 40 H 2.672792 13.179716 11.442298 10.322491 11.203400 41 H 4.600351 10.761453 8.998503 7.884842 9.044242 42 H 10.865686 4.587495 3.835134 4.494711 6.128419 43 H 10.775229 5.161342 2.781678 4.397109 7.178305 36 37 38 39 40 36 H 0.000000 37 H 5.549608 0.000000 38 H 6.591072 2.239230 0.000000 39 H 8.312645 4.674665 2.460676 0.000000 40 H 6.546190 6.313012 4.962511 4.303422 0.000000 41 H 4.116966 4.775868 4.300143 4.962396 2.487395 42 H 2.700318 7.052020 8.378260 10.311553 8.927299 43 H 3.405942 6.080157 7.641296 9.793363 9.190097 41 42 43 41 H 0.000000 42 H 6.575833 0.000000 43 H 6.825617 1.785592 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3413861 0.0578536 0.0550180 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7373196980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6923412223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.006897 -0.004719 0.003221 Rot= 1.000000 0.000094 0.000004 -0.000241 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2844 1720. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2488 1708. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57458855 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000122930 -0.000052065 -0.000064401 2 9 0.000049405 0.000045178 0.000080936 3 9 0.000043437 -0.000001807 -0.000046322 4 8 -0.000060182 -0.000251448 0.000140620 5 1 0.000033214 0.000015612 -0.000031922 6 7 0.000008587 -0.000041487 0.000085330 7 7 0.000078197 0.000087310 0.000026392 8 7 -0.000064160 -0.000059396 -0.000029701 9 7 0.000006539 0.000012832 -0.000005520 10 7 0.000000209 0.000117349 -0.000048177 11 6 -0.000049241 -0.000048884 0.000089445 12 6 0.000040410 -0.000023624 -0.000117234 13 6 -0.000001726 0.000095183 -0.000053488 14 6 0.000015122 0.000152578 -0.000053124 15 6 -0.000025190 0.000014842 0.000060319 16 6 -0.000009373 0.000014674 0.000037068 17 6 -0.000052476 -0.000113776 -0.000114294 18 6 0.000028960 0.000114523 0.000010240 19 6 -0.000025584 -0.000093106 0.000006137 20 6 -0.000019709 0.000074229 -0.000043345 21 6 0.000004340 -0.000057199 0.000090877 22 6 -0.000066594 0.000037775 -0.000003234 23 6 -0.000121204 -0.000002665 -0.000001177 24 6 0.000111852 0.000002592 -0.000068477 25 6 0.000015968 -0.000028361 0.000002297 26 6 -0.000018873 0.000008152 0.000060118 27 6 0.000022423 -0.000065914 -0.000022546 28 6 -0.000021189 0.000186597 -0.000012903 29 6 0.000026215 -0.000036351 -0.000081951 30 6 -0.000037171 0.000093253 0.000038580 31 6 0.000013258 -0.000272028 0.000065992 32 1 -0.000011334 -0.000004318 0.000029233 33 1 -0.000015985 0.000003430 -0.000016104 34 1 0.000008299 0.000002647 -0.000033333 35 1 -0.000000563 0.000005476 0.000005253 36 1 -0.000015613 -0.000023988 0.000041874 37 1 -0.000008852 0.000021024 -0.000013553 38 1 -0.000002336 0.000009167 0.000009425 39 1 0.000003309 -0.000002820 -0.000007005 40 1 0.000001576 0.000001834 -0.000008168 41 1 0.000000306 -0.000006106 0.000013734 42 1 -0.000001624 0.000038404 0.000011411 43 1 -0.000005576 0.000030681 -0.000029302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272028 RMS 0.000062975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278524 RMS 0.000048198 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 DE= -6.83D-06 DEPred=-9.01D-06 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 3.5676D-01 1.1372D-01 Trust test= 7.57D-01 RLast= 3.79D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00433 0.00894 0.01058 0.01164 0.01201 Eigenvalues --- 0.01369 0.01540 0.01580 0.01670 0.01691 Eigenvalues --- 0.01787 0.01795 0.01831 0.02017 0.02043 Eigenvalues --- 0.02063 0.02064 0.02096 0.02122 0.02125 Eigenvalues --- 0.02133 0.02167 0.02167 0.02168 0.02196 Eigenvalues --- 0.02198 0.02200 0.02220 0.02252 0.02254 Eigenvalues --- 0.02314 0.02383 0.02451 0.02488 0.02521 Eigenvalues --- 0.02571 0.03400 0.05262 0.05507 0.06013 Eigenvalues --- 0.07222 0.07644 0.09232 0.12640 0.14341 Eigenvalues --- 0.15613 0.15973 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16104 Eigenvalues --- 0.16492 0.17070 0.20388 0.21964 0.22083 Eigenvalues --- 0.22339 0.22979 0.23414 0.23586 0.23667 Eigenvalues --- 0.23736 0.23997 0.24628 0.24876 0.24942 Eigenvalues --- 0.24958 0.24991 0.24997 0.25183 0.25313 Eigenvalues --- 0.26302 0.27108 0.27786 0.29785 0.32743 Eigenvalues --- 0.34365 0.34443 0.34877 0.35023 0.35233 Eigenvalues --- 0.35285 0.35308 0.35375 0.35523 0.35566 Eigenvalues --- 0.35735 0.35771 0.35808 0.35958 0.36502 Eigenvalues --- 0.40076 0.40989 0.41554 0.42159 0.42274 Eigenvalues --- 0.42335 0.43902 0.44518 0.45317 0.45385 Eigenvalues --- 0.45839 0.46522 0.46599 0.46701 0.47879 Eigenvalues --- 0.48240 0.48497 0.51406 0.51602 0.52030 Eigenvalues --- 0.53010 0.53923 0.54211 0.55642 0.56589 Eigenvalues --- 0.59922 0.64883 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.95463178D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74894 0.21259 0.03846 Iteration 1 RMS(Cart)= 0.00261821 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36603 0.00002 -0.00009 0.00023 0.00014 3.36617 R2 3.20585 0.00001 -0.00012 0.00026 0.00014 3.20599 R3 2.54026 -0.00010 0.00010 -0.00034 -0.00024 2.54002 R4 2.57671 -0.00000 -0.00004 0.00013 0.00008 2.57679 R5 1.82659 -0.00003 -0.00026 0.00052 0.00026 1.82686 R6 2.66983 0.00023 -0.00001 0.00038 0.00037 2.67019 R7 2.56925 0.00001 0.00005 -0.00012 -0.00006 2.56919 R8 2.49114 -0.00014 -0.00004 -0.00003 -0.00007 2.49106 R9 2.55389 -0.00004 -0.00013 0.00027 0.00015 2.55404 R10 2.49427 -0.00003 -0.00000 -0.00002 -0.00002 2.49425 R11 2.54785 0.00004 -0.00001 0.00005 0.00004 2.54789 R12 2.71631 -0.00005 0.00005 -0.00019 -0.00014 2.71618 R13 2.52973 -0.00007 0.00003 -0.00014 -0.00011 2.52962 R14 2.53936 -0.00006 0.00006 -0.00024 -0.00018 2.53919 R15 2.19703 -0.00000 0.00002 -0.00004 -0.00002 2.19701 R16 2.04312 -0.00003 -0.00007 0.00012 0.00004 2.04317 R17 2.04041 -0.00001 -0.00006 0.00010 0.00005 2.04046 R18 2.92415 -0.00001 0.00012 -0.00029 -0.00017 2.92398 R19 2.05609 0.00004 -0.00004 0.00013 0.00009 2.05618 R20 2.06577 -0.00004 -0.00008 0.00009 0.00001 2.06579 R21 2.96189 0.00006 0.00019 -0.00029 -0.00010 2.96179 R22 2.78396 -0.00004 -0.00019 0.00034 0.00015 2.78411 R23 2.64050 0.00002 -0.00003 0.00011 0.00009 2.64059 R24 2.63710 0.00005 -0.00003 0.00015 0.00012 2.63722 R25 2.62513 0.00003 -0.00001 0.00007 0.00006 2.62519 R26 2.04733 -0.00000 -0.00006 0.00012 0.00006 2.04739 R27 2.64714 0.00006 0.00004 0.00000 0.00004 2.64718 R28 2.59658 -0.00006 0.00009 -0.00026 -0.00018 2.59640 R29 2.05826 -0.00000 -0.00003 0.00007 0.00004 2.05830 R30 2.57850 -0.00004 0.00004 -0.00014 -0.00010 2.57840 R31 2.61970 -0.00015 -0.00001 -0.00021 -0.00022 2.61949 R32 2.04930 -0.00002 0.00002 -0.00006 -0.00004 2.04926 R33 2.63885 0.00000 0.00005 -0.00008 -0.00003 2.63881 R34 2.04446 -0.00002 -0.00003 0.00003 -0.00001 2.04445 R35 2.77751 0.00001 0.00002 -0.00004 -0.00002 2.77750 R36 2.64903 0.00002 0.00003 -0.00005 -0.00002 2.64901 R37 2.65001 0.00005 0.00000 0.00008 0.00008 2.65009 R38 2.62029 -0.00007 0.00001 -0.00013 -0.00012 2.62016 R39 2.05121 -0.00001 -0.00007 0.00013 0.00006 2.05127 R40 2.64894 0.00003 0.00001 0.00004 0.00005 2.64899 R41 2.05052 -0.00000 -0.00005 0.00010 0.00005 2.05057 R42 2.64951 0.00003 0.00001 0.00002 0.00003 2.64954 R43 2.70259 -0.00004 -0.00002 -0.00003 -0.00005 2.70254 R44 2.61946 -0.00007 -0.00000 -0.00010 -0.00010 2.61936 R45 2.05071 0.00000 -0.00005 0.00011 0.00006 2.05077 R46 2.04995 -0.00001 -0.00003 0.00005 0.00001 2.04996 A1 1.55089 -0.00007 0.00000 -0.00019 -0.00019 1.55071 A2 1.89338 -0.00001 0.00024 -0.00053 -0.00030 1.89309 A3 1.78647 -0.00003 -0.00033 0.00075 0.00042 1.78689 A4 1.78352 -0.00010 -0.00037 0.00068 0.00031 1.78383 A5 1.91595 0.00005 0.00021 -0.00035 -0.00014 1.91581 A6 2.10482 -0.00005 -0.00003 -0.00002 -0.00005 2.10477 A7 2.25185 0.00000 -0.00022 0.00055 0.00033 2.25218 A8 1.95817 -0.00007 -0.00006 -0.00009 -0.00015 1.95802 A9 2.01290 0.00008 0.00042 -0.00084 -0.00042 2.01247 A10 2.14989 -0.00003 -0.00019 0.00042 0.00023 2.15012 A11 2.12037 -0.00005 -0.00023 0.00042 0.00019 2.12056 A12 1.92579 -0.00001 0.00007 -0.00023 -0.00016 1.92563 A13 2.21832 -0.00001 -0.00001 0.00001 0.00000 2.21832 A14 2.13908 0.00002 -0.00007 0.00022 0.00015 2.13924 A15 1.93402 -0.00002 0.00010 -0.00033 -0.00023 1.93379 A16 1.87902 0.00004 0.00013 0.00006 0.00019 1.87921 A17 1.91932 -0.00003 -0.00019 0.00009 -0.00009 1.91923 A18 1.92617 0.00000 0.00019 -0.00023 -0.00004 1.92613 A19 1.88753 0.00001 -0.00016 0.00025 0.00009 1.88762 A20 1.91804 -0.00000 -0.00007 0.00016 0.00009 1.91812 A21 1.82875 0.00005 -0.00006 0.00021 0.00015 1.82890 A22 1.94654 0.00006 0.00021 0.00007 0.00028 1.94681 A23 1.96050 -0.00013 0.00006 -0.00091 -0.00084 1.95965 A24 1.90221 -0.00008 0.00011 -0.00017 -0.00006 1.90214 A25 1.96146 0.00004 -0.00020 0.00048 0.00029 1.96175 A26 1.86525 0.00007 -0.00012 0.00032 0.00020 1.86546 A27 2.08434 0.00002 0.00004 0.00008 0.00012 2.08447 A28 2.11572 0.00002 -0.00009 0.00014 0.00005 2.11577 A29 2.07746 -0.00005 0.00004 -0.00026 -0.00022 2.07725 A30 2.08130 0.00002 -0.00002 0.00012 0.00010 2.08139 A31 2.12940 0.00001 -0.00007 0.00028 0.00021 2.12961 A32 2.06975 -0.00003 0.00011 -0.00045 -0.00035 2.06940 A33 2.07112 -0.00001 -0.00006 0.00010 0.00004 2.07116 A34 2.09136 0.00002 0.00003 -0.00004 -0.00001 2.09135 A35 2.11909 -0.00001 0.00000 -0.00002 -0.00001 2.11908 A36 2.04944 -0.00003 0.00002 -0.00010 -0.00009 2.04936 A37 2.07733 0.00002 -0.00004 0.00015 0.00011 2.07745 A38 2.15439 0.00001 0.00001 -0.00001 -0.00001 2.15439 A39 2.13724 0.00006 -0.00008 0.00022 0.00014 2.13738 A40 2.07006 0.00000 -0.00005 0.00008 0.00002 2.07008 A41 2.11490 -0.00001 0.00002 -0.00010 -0.00008 2.11482 A42 2.09656 0.00001 0.00003 0.00003 0.00006 2.09661 A43 2.22519 -0.00024 -0.00009 -0.00050 -0.00060 2.22459 A44 2.04814 0.00017 -0.00003 0.00061 0.00058 2.04873 A45 2.00983 0.00007 0.00012 -0.00010 0.00002 2.00985 A46 1.96545 0.00009 0.00005 0.00015 0.00020 1.96565 A47 2.19455 -0.00013 -0.00011 -0.00011 -0.00022 2.19433 A48 2.12192 0.00003 0.00007 -0.00008 -0.00002 2.12190 A49 1.94666 0.00001 0.00004 -0.00004 -0.00000 1.94666 A50 2.10355 -0.00000 -0.00010 0.00023 0.00013 2.10368 A51 2.23275 -0.00001 0.00006 -0.00017 -0.00010 2.23265 A52 2.00351 0.00004 -0.00004 0.00018 0.00014 2.00365 A53 2.09160 -0.00002 0.00004 -0.00014 -0.00009 2.09150 A54 2.18795 -0.00002 -0.00001 -0.00005 -0.00006 2.18789 A55 2.12317 -0.00001 -0.00005 0.00007 0.00002 2.12319 A56 2.07995 0.00001 0.00001 -0.00001 -0.00000 2.07995 A57 2.08006 0.00001 0.00004 -0.00006 -0.00002 2.08004 A58 2.10582 0.00001 -0.00002 0.00006 0.00004 2.10586 A59 2.10397 0.00001 0.00005 -0.00007 -0.00002 2.10395 A60 2.07330 -0.00001 -0.00003 0.00002 -0.00001 2.07328 A61 2.08917 -0.00001 -0.00005 0.00009 0.00003 2.08921 A62 2.10366 -0.00000 -0.00002 0.00001 -0.00000 2.10366 A63 2.09034 0.00001 0.00007 -0.00010 -0.00003 2.09031 A64 2.09629 0.00001 0.00010 -0.00019 -0.00009 2.09619 A65 2.09195 -0.00007 -0.00006 -0.00005 -0.00010 2.09185 A66 2.09494 0.00006 -0.00004 0.00024 0.00020 2.09514 A67 2.08967 0.00001 -0.00007 0.00016 0.00009 2.08976 A68 2.09008 0.00001 0.00008 -0.00014 -0.00006 2.09002 A69 2.10344 -0.00001 -0.00001 -0.00002 -0.00004 2.10340 A70 2.10534 -0.00001 0.00000 -0.00005 -0.00005 2.10529 A71 2.07516 0.00001 0.00005 -0.00006 -0.00001 2.07514 A72 2.10269 0.00000 -0.00005 0.00011 0.00006 2.10275 A73 3.13703 0.00028 0.00120 0.00817 0.00936 3.14639 A74 3.14074 0.00002 0.00016 0.00042 0.00058 3.14131 D1 -0.00682 0.00005 0.00023 0.00195 0.00218 -0.00464 D2 3.08113 0.00004 0.00056 0.00085 0.00140 3.08254 D3 -0.00090 -0.00006 -0.00036 -0.00190 -0.00226 -0.00316 D4 3.11984 -0.00002 -0.00009 -0.00069 -0.00078 3.11906 D5 -2.89310 0.00003 -0.00089 0.00255 0.00166 -2.89144 D6 -0.83774 -0.00000 -0.00069 0.00251 0.00182 -0.83592 D7 1.25583 0.00003 -0.00065 0.00234 0.00169 1.25753 D8 0.00415 0.00002 0.00002 0.00046 0.00048 0.00463 D9 3.13755 0.00000 0.00011 -0.00023 -0.00012 3.13742 D10 -0.01299 -0.00000 0.00001 -0.00004 -0.00002 -0.01301 D11 3.12812 -0.00002 0.00003 -0.00046 -0.00043 3.12769 D12 -0.01400 0.00002 0.00005 0.00060 0.00065 -0.01334 D13 -3.01338 0.00001 0.00035 -0.00067 -0.00033 -3.01371 D14 0.00610 -0.00002 -0.00005 -0.00066 -0.00071 0.00539 D15 -3.12745 -0.00001 -0.00013 0.00001 -0.00012 -3.12756 D16 0.01792 -0.00001 -0.00004 -0.00038 -0.00042 0.01750 D17 -3.12321 0.00000 -0.00005 0.00002 -0.00003 -3.12325 D18 3.00183 -0.00001 -0.00034 0.00097 0.00063 3.00246 D19 -0.13930 0.00001 -0.00035 0.00136 0.00101 -0.13829 D20 1.72873 0.00004 0.00000 0.00147 0.00147 1.73020 D21 -0.37917 0.00002 -0.00037 0.00192 0.00155 -0.37762 D22 -2.46856 0.00002 -0.00025 0.00164 0.00138 -2.46718 D23 -1.24034 0.00002 0.00032 0.00002 0.00034 -1.24001 D24 2.93495 -0.00000 -0.00005 0.00046 0.00041 2.93536 D25 0.84555 -0.00000 0.00006 0.00018 0.00024 0.84580 D26 0.01290 -0.00003 -0.00003 -0.00143 -0.00147 0.01144 D27 -3.07759 -0.00002 -0.00034 -0.00038 -0.00072 -3.07830 D28 -0.01393 -0.00002 -0.00025 -0.00005 -0.00030 -0.01423 D29 -3.13931 0.00001 0.00003 0.00036 0.00039 -3.13891 D30 1.20965 0.00001 -0.00202 0.00033 -0.00169 1.20795 D31 -0.87570 -0.00005 -0.00229 0.00022 -0.00207 -0.87777 D32 -2.93992 -0.00010 -0.00209 -0.00037 -0.00246 -2.94237 D33 -2.99382 0.00005 -0.00167 0.00004 -0.00163 -2.99545 D34 1.20402 -0.00001 -0.00194 -0.00007 -0.00201 1.20201 D35 -0.86020 -0.00006 -0.00174 -0.00065 -0.00240 -0.86259 D36 -0.89523 0.00005 -0.00175 0.00025 -0.00150 -0.89673 D37 -2.98057 -0.00001 -0.00202 0.00014 -0.00187 -2.98245 D38 1.23839 -0.00006 -0.00182 -0.00044 -0.00226 1.23613 D39 -0.09221 -0.00002 0.00073 -0.00097 -0.00025 -0.09246 D40 -3.11857 0.00000 0.00073 -0.00053 0.00020 -3.11837 D41 1.91838 0.00002 0.00084 -0.00078 0.00006 1.91844 D42 -1.10798 0.00005 0.00084 -0.00033 0.00051 -1.10747 D43 -2.24108 0.00006 0.00060 -0.00011 0.00049 -2.24058 D44 1.01575 0.00009 0.00060 0.00034 0.00094 1.01669 D45 0.13098 -0.00003 -0.00004 -0.00102 -0.00106 0.12992 D46 -3.00385 -0.00001 0.00016 -0.00101 -0.00085 -3.00470 D47 -1.92615 -0.00002 0.00012 -0.00100 -0.00088 -1.92703 D48 1.22220 -0.00001 0.00032 -0.00099 -0.00067 1.22153 D49 2.27115 0.00001 0.00017 -0.00128 -0.00110 2.27004 D50 -0.86368 0.00002 0.00038 -0.00127 -0.00089 -0.86458 D51 -3.05599 0.00001 0.00010 -0.00003 0.00007 -3.05592 D52 0.00496 -0.00000 0.00029 -0.00088 -0.00058 0.00438 D53 -0.02709 -0.00001 0.00009 -0.00044 -0.00035 -0.02744 D54 3.03386 -0.00002 0.00028 -0.00129 -0.00100 3.03286 D55 0.02744 0.00004 0.00019 -0.00019 -0.00000 0.02744 D56 3.10783 -0.00001 0.00001 -0.00008 -0.00007 3.10775 D57 -2.99936 0.00006 0.00019 0.00023 0.00042 -2.99894 D58 0.08102 0.00001 0.00001 0.00034 0.00035 0.08137 D59 3.14046 0.00001 0.00027 -0.00056 -0.00029 3.14017 D60 -0.06243 0.00000 -0.00015 0.00028 0.00014 -0.06229 D61 0.07674 0.00002 0.00009 0.00022 0.00032 0.07706 D62 -3.12614 0.00001 -0.00032 0.00107 0.00075 -3.12540 D63 -3.10732 0.00000 -0.00032 0.00084 0.00052 -3.10681 D64 0.10008 -0.00000 -0.00012 0.00030 0.00018 0.10026 D65 0.09626 0.00001 0.00010 -0.00002 0.00008 0.09634 D66 -2.97952 0.00001 0.00030 -0.00056 -0.00026 -2.97978 D67 -0.04149 -0.00001 -0.00000 -0.00008 -0.00009 -0.04157 D68 3.03114 -0.00000 -0.00021 0.00049 0.00027 3.03141 D69 3.03225 -0.00005 -0.00024 0.00003 -0.00021 3.03204 D70 -0.04653 -0.00001 -0.00005 -0.00009 -0.00014 -0.04667 D71 0.07527 0.00001 -0.00014 0.00080 0.00066 0.07593 D72 -3.12445 0.00000 0.00021 -0.00038 -0.00018 -3.12463 D73 -3.07296 -0.00000 -0.00034 0.00080 0.00046 -3.07250 D74 0.01050 -0.00001 0.00001 -0.00039 -0.00038 0.01012 D75 0.00858 0.00006 0.00043 0.00157 0.00200 0.01058 D76 3.13292 0.00003 0.00013 0.00113 0.00127 3.13419 D77 -3.11024 0.00001 0.00014 0.00024 0.00038 -3.10986 D78 0.01410 -0.00001 -0.00016 -0.00020 -0.00035 0.01375 D79 -2.97224 -0.00001 -0.00025 0.00016 -0.00009 -2.97232 D80 0.16738 -0.00001 -0.00026 0.00033 0.00007 0.16745 D81 0.18741 0.00001 0.00006 0.00062 0.00068 0.18809 D82 -2.95616 0.00002 0.00005 0.00078 0.00083 -2.95532 D83 -3.13639 0.00000 -0.00002 0.00011 0.00009 -3.13630 D84 0.02019 0.00000 -0.00003 0.00017 0.00014 0.02032 D85 0.00717 -0.00000 -0.00001 -0.00006 -0.00006 0.00711 D86 -3.11943 -0.00000 -0.00002 0.00000 -0.00002 -3.11945 D87 3.13679 -0.00000 0.00001 -0.00011 -0.00010 3.13669 D88 -0.00334 -0.00000 0.00003 -0.00017 -0.00014 -0.00348 D89 -0.00673 0.00000 -0.00000 0.00005 0.00005 -0.00668 D90 3.13633 0.00000 0.00002 -0.00001 0.00001 3.13634 D91 -0.00253 0.00000 0.00001 0.00004 0.00005 -0.00248 D92 -3.13884 0.00000 0.00000 -0.00000 0.00000 -3.13884 D93 3.12434 0.00000 0.00003 -0.00002 0.00001 3.12434 D94 -0.01198 -0.00000 0.00002 -0.00006 -0.00004 -0.01202 D95 -0.00264 -0.00000 -0.00001 -0.00002 -0.00003 -0.00267 D96 3.14154 -0.00000 0.00000 -0.00010 -0.00010 3.14144 D97 3.13371 0.00000 -0.00000 0.00002 0.00002 3.13373 D98 -0.00529 -0.00000 0.00001 -0.00006 -0.00005 -0.00534 D99 0.00307 0.00000 -0.00000 0.00002 0.00002 0.00309 D100 -3.14004 -0.00000 0.00001 -0.00002 -0.00002 -3.14006 D101 -3.14111 0.00000 -0.00001 0.00010 0.00009 -3.14102 D102 -0.00105 0.00000 -0.00000 0.00005 0.00005 -0.00100 D103 0.00166 -0.00000 0.00000 -0.00004 -0.00003 0.00163 D104 -3.14143 0.00000 -0.00001 0.00003 0.00001 -3.14141 D105 -3.13840 0.00000 -0.00000 0.00001 0.00001 -3.13839 D106 0.00170 0.00000 -0.00002 0.00007 0.00005 0.00176 Item Value Threshold Converged? Maximum Force 0.000279 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.012686 0.000006 NO RMS Displacement 0.002619 0.000004 NO Predicted change in Energy=-2.477210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193482 5.321101 7.768335 2 9 0 -0.078812 7.406638 1.295711 3 9 0 3.018678 10.140030 4.856487 4 8 0 2.703654 5.903086 5.080528 5 1 0 1.750480 5.744586 5.050467 6 7 0 4.790836 6.210874 1.520283 7 7 0 4.788760 8.215401 2.572194 8 7 0 4.680837 7.207318 3.465939 9 7 0 1.889447 7.702280 8.786647 10 7 0 -0.110298 9.183476 15.966664 11 6 0 4.855210 7.565577 1.425265 12 6 0 4.670994 6.024049 2.819677 13 6 0 4.423214 7.483621 4.852745 14 6 0 2.922887 7.295363 5.180962 15 6 0 2.068410 8.089532 4.134238 16 6 0 1.314952 7.388315 3.189172 17 6 0 0.641067 8.093087 2.199713 18 6 0 0.640347 9.493653 2.172690 19 6 0 1.426206 10.144636 3.092694 20 6 0 2.150485 9.479378 4.038484 21 6 0 2.568633 7.822123 6.510476 22 6 0 2.208555 7.097407 7.635911 23 6 0 1.757328 5.480624 9.400072 24 6 0 1.647219 6.821944 9.772452 25 6 0 1.277593 7.305652 11.110243 26 6 0 1.211960 6.442074 12.212493 27 6 0 0.854850 6.919418 13.464325 28 6 0 0.559243 8.279543 13.630681 29 6 0 0.627813 9.153078 12.536123 30 6 0 0.985365 8.665560 11.288817 31 6 0 0.190366 8.775342 14.920396 32 1 0 4.961804 8.088591 0.485009 33 1 0 4.575301 5.080553 3.335958 34 1 0 1.297662 6.305494 3.157077 35 1 0 -0.020166 10.008511 1.476263 36 1 0 2.579962 8.898764 6.639631 37 1 0 1.583049 4.604623 10.010572 38 1 0 1.453553 5.389416 12.103780 39 1 0 0.807166 6.249587 14.316691 40 1 0 0.399154 10.205238 12.671708 41 1 0 1.042367 9.330670 10.433743 42 1 0 4.727315 8.510121 5.047044 43 1 0 4.998072 6.799668 5.482637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.169912 0.000000 3 F 5.690508 5.453897 0.000000 4 O 2.797014 4.932304 4.254541 0.000000 5 H 2.786108 4.495211 4.578852 0.966730 0.000000 6 N 6.824668 5.019338 5.450602 4.138406 4.682241 7 N 6.489401 5.096741 3.472086 3.998275 4.634427 8 N 5.315577 5.234871 3.646531 2.866561 3.638311 9 N 2.607568 7.750843 4.760666 4.199446 4.220298 10 N 9.350826 14.778194 11.581948 11.712696 11.595336 11 C 7.235814 4.938281 4.666255 4.555657 5.108566 12 C 5.578658 5.176358 4.880578 2.999418 3.685638 13 C 4.260149 5.738175 3.004870 2.346670 3.194816 14 C 3.335302 4.910983 2.864714 1.413005 1.948455 15 C 4.570177 3.624105 2.372592 2.465674 2.537583 16 C 5.100385 2.351192 3.640681 2.776982 2.521101 17 C 6.411197 1.344120 4.111138 4.165269 3.856560 18 C 7.150780 2.375271 3.643765 5.060131 4.854843 19 C 6.761422 3.604284 2.376333 4.855317 4.826850 20 C 5.586135 4.097416 1.363579 3.765861 3.890088 21 C 2.824546 5.863050 2.882865 2.397015 2.667800 22 C 1.781299 6.747281 4.199887 2.863827 2.953723 23 C 1.696539 8.530041 6.629120 4.442124 4.357612 24 C 2.562698 8.670420 6.087471 4.896377 4.844430 25 C 3.993200 9.908333 7.083399 6.352818 6.275463 26 C 4.687270 11.035062 8.429112 7.306201 7.216031 27 C 6.065547 12.214101 9.441894 8.645175 8.542563 28 C 6.766847 12.382267 9.300360 9.129685 9.025803 29 C 6.314046 11.397203 8.103526 8.393894 8.301401 30 C 5.003874 10.128155 6.905309 7.009040 6.930693 31 C 8.191229 13.695906 10.542485 10.554121 10.441979 32 H 8.268582 5.150738 5.205185 5.567267 6.053955 33 H 5.037548 5.588742 5.507575 2.687591 3.370473 34 H 4.799503 2.563568 4.533603 2.416281 2.025979 35 H 8.152437 2.608790 4.547283 6.104460 5.838766 36 H 3.771341 6.152479 2.216487 3.379377 3.627992 37 H 2.431789 9.303863 7.698465 5.219876 5.092170 38 H 4.398664 11.100976 8.805748 7.152110 7.068489 39 H 6.757583 13.102276 10.465266 9.435223 9.327796 40 H 7.149649 11.724927 8.242805 9.024702 8.933466 41 H 4.950365 9.405454 5.972156 6.570016 6.507003 42 H 4.898528 6.195888 2.369041 3.300447 4.063218 43 H 3.908491 6.608594 3.932948 2.495977 3.441921 6 7 8 9 10 6 N 0.000000 7 N 2.263769 0.000000 8 N 2.188739 1.351539 0.000000 9 N 7.965073 6.876680 6.028829 0.000000 10 N 15.542053 14.295096 13.532491 7.599051 0.000000 11 C 1.359556 1.319899 2.079208 7.937530 15.450766 12 C 1.318214 2.208424 1.348287 6.793982 14.341758 13 C 3.586130 2.422816 1.437339 4.684376 12.122766 14 C 4.250403 3.336709 2.457528 3.772869 11.362066 15 C 4.215889 3.139448 2.837200 4.671927 12.080968 16 C 4.031541 3.623821 3.382092 5.635632 12.981458 17 C 4.607053 4.166181 4.325235 6.715570 13.830489 18 C 5.331869 4.359228 4.819271 6.965177 13.817865 19 C 5.409963 3.911476 4.399974 6.212954 13.000915 20 C 4.898562 3.272330 3.448586 5.076540 12.144142 21 C 5.695290 4.538028 3.756141 2.378363 9.922170 22 C 6.697389 5.792115 4.849013 1.338617 8.895517 23 C 8.475052 7.955407 6.836835 2.308572 7.766549 24 C 8.851781 7.978390 7.008813 1.343681 6.858132 25 C 10.271745 9.276541 8.368221 2.435319 5.388627 26 C 11.277639 10.434249 9.440387 3.712618 4.832956 27 C 12.595799 11.653057 10.709285 4.854270 3.509868 28 C 12.994133 11.839892 11.020852 5.056416 2.592721 29 C 12.138207 10.838478 10.123301 4.213681 3.509180 30 C 10.767142 9.520923 8.773848 2.829511 4.832284 31 C 14.398050 13.188512 12.402726 6.454550 1.162605 32 H 2.151010 2.098182 3.121142 8.860350 16.328094 33 H 2.149595 3.233600 2.133346 6.617950 14.082740 34 H 3.858797 4.022139 3.514905 5.830376 13.204191 35 H 6.129415 5.248055 5.822793 7.899812 14.514149 36 H 6.190351 4.678656 4.164971 2.553049 9.711442 37 H 9.217101 8.868133 7.694319 3.344750 7.701192 38 H 11.127563 10.486226 9.398533 4.067274 5.635814 39 H 13.402208 12.555904 11.561202 5.819196 3.488819 40 H 12.633134 11.190544 10.586147 4.855870 3.487159 41 H 10.160409 8.779706 8.142320 2.466196 5.653629 42 H 4.210536 2.493094 2.049231 4.763478 11.962191 43 H 4.011218 3.243268 2.081799 4.625445 11.903480 11 12 13 14 15 11 C 0.000000 12 C 2.086774 0.000000 13 C 3.455568 2.514977 0.000000 14 C 4.232275 3.201217 1.547304 0.000000 15 C 3.921648 3.573197 2.535446 1.567312 0.000000 16 C 3.959320 3.641534 3.526735 2.561509 1.397339 17 C 4.317064 4.572263 4.659899 3.838087 2.404102 18 C 4.694805 5.357505 5.053019 4.369458 2.803317 19 C 4.603253 5.251898 4.377310 3.836571 2.391797 20 C 4.219845 4.447219 3.132310 2.582979 1.395556 21 C 5.581543 4.612482 2.510404 1.473288 2.442997 22 C 6.767281 5.514691 3.577694 2.564416 3.642206 23 C 8.805762 7.217088 5.638895 4.738427 5.884911 24 C 8.973278 7.623709 5.687485 4.788865 5.794276 25 C 10.327909 9.049374 7.005918 6.153329 7.064312 26 C 11.441146 10.018216 8.097090 7.286823 8.288898 27 C 12.702731 11.343420 9.338676 8.545888 9.481161 28 C 12.959060 11.784377 9.623717 8.829109 9.617490 29 C 11.993424 10.979411 8.730777 7.925709 8.590583 30 C 10.652480 9.606653 7.391808 6.552658 7.258981 31 C 14.329789 13.193674 10.997415 10.223188 10.969894 32 H 1.081197 3.130108 4.442205 5.180576 4.657102 33 H 3.147132 1.079763 2.845788 3.322634 3.996963 34 H 4.152485 3.401826 3.745978 2.778005 2.175245 35 H 5.453423 6.299816 6.125302 5.454130 3.887089 36 H 5.843266 5.218089 2.931411 2.194586 2.682077 37 H 9.653072 7.953563 6.554263 5.688619 6.849195 38 H 11.416551 9.846282 8.110616 7.329187 8.436959 39 H 13.575985 12.131009 10.206122 9.435648 10.423938 40 H 12.381709 11.523605 9.205240 8.423056 8.952710 41 H 9.940121 9.059508 6.781538 5.938900 6.502072 42 H 3.745104 3.338396 1.088086 2.179342 2.842514 43 H 4.131500 2.792834 1.093169 2.154789 3.473450 16 17 18 19 20 16 C 0.000000 17 C 1.389191 0.000000 18 C 2.433264 1.400826 0.000000 19 C 2.760253 2.371225 1.373958 0.000000 20 C 2.406656 2.753402 2.400397 1.364430 0.000000 21 C 3.576446 4.729863 5.032761 4.287242 3.005342 22 C 4.544958 5.744619 6.168310 5.526166 4.314932 23 C 6.512316 7.740554 8.341888 7.851476 6.700092 24 C 6.615947 7.744322 8.118386 7.463799 6.339843 25 C 7.921591 8.967873 9.223517 8.506645 7.449617 26 C 9.073384 10.164030 10.508878 9.845080 8.770431 27 C 10.296132 11.327607 11.583337 10.876544 9.852844 28 C 10.506688 11.432781 11.522421 10.736823 9.797034 29 C 9.536879 10.390627 10.369035 9.528850 8.639148 30 C 8.206354 9.113620 9.160161 8.340171 7.388311 31 C 11.866346 12.746935 12.775854 11.970665 11.079428 32 H 4.593736 4.648548 4.847418 4.850546 4.739725 33 H 3.997147 5.083760 6.025986 5.968326 5.071778 34 H 1.083434 2.131467 3.400799 3.841833 3.402606 35 H 3.403237 2.151617 1.089205 2.173331 3.399512 36 H 3.973334 4.911344 4.906074 3.932445 2.699542 37 H 7.372403 8.606174 9.285671 8.864164 7.729881 38 H 9.137015 10.298568 10.776484 10.188844 9.069868 39 H 11.197153 12.257538 12.570941 11.896754 10.857145 40 H 9.934397 10.685615 10.525868 9.634107 8.838924 41 H 7.505389 8.336180 8.272434 7.396004 6.492254 42 H 4.044053 4.997863 5.092402 4.169946 2.932014 43 H 4.378569 5.606605 6.099432 5.445996 4.168354 21 22 23 24 25 21 C 0.000000 22 C 1.386172 0.000000 23 C 3.806652 2.435130 0.000000 24 C 3.534098 2.226159 1.396399 0.000000 25 C 4.805349 3.602921 2.546676 1.469789 0.000000 26 C 6.021470 4.729457 3.021841 2.507499 1.401795 27 C 7.218583 5.986201 4.404855 3.777205 2.422724 28 C 7.412435 6.328897 5.212236 4.265468 2.795907 29 C 6.468899 5.544061 4.959591 3.756495 2.422464 30 C 5.103986 4.159210 3.782474 2.477163 1.402368 31 C 8.791560 7.742885 6.616987 5.695569 4.226029 32 H 6.488800 7.726462 9.825910 9.942206 11.273065 33 H 4.649783 5.306484 6.698843 7.282483 8.733009 34 H 3.893689 4.638621 6.314008 6.644705 8.015832 35 H 6.068399 7.168193 9.297741 9.042186 10.089757 36 H 1.084420 2.091747 4.469949 3.872693 4.921437 37 H 4.855343 3.499178 1.081879 2.230994 2.932258 38 H 6.200526 4.842429 2.722248 2.743125 2.165650 39 H 8.155528 6.878627 5.066286 4.656543 3.408502 40 H 6.953176 6.188037 5.905101 4.627097 3.408435 41 H 4.471826 3.765013 4.050000 2.663993 2.147949 42 H 2.697199 3.878420 6.078447 5.887818 7.079103 43 H 2.829142 3.536474 5.252485 5.443457 6.765201 26 27 28 29 30 26 C 0.000000 27 C 1.386531 0.000000 28 C 2.411139 1.401784 0.000000 29 C 2.792044 2.429473 1.402077 0.000000 30 C 2.418349 2.792647 2.411413 1.386106 0.000000 31 C 3.717598 2.450741 1.430123 2.453324 3.719198 32 H 12.422006 13.663699 13.864620 12.850913 11.526805 33 H 9.589508 10.945638 11.504067 10.807921 9.433339 34 H 9.056851 10.335006 10.683563 9.824660 8.473054 35 H 11.379993 12.410551 12.290440 11.111802 9.954940 36 H 6.242078 7.312336 7.303527 6.216444 4.920575 37 H 2.891779 4.221014 5.259126 5.289549 4.299111 38 H 1.085483 2.133175 3.388813 3.877360 3.408297 39 H 2.151409 1.085116 2.157035 3.410696 3.877719 40 H 3.877233 3.410647 2.157210 1.085223 2.150962 41 H 3.396572 3.877335 3.399807 2.150209 1.084792 42 H 8.244889 9.400901 9.544883 8.561870 7.279154 43 H 7.730038 8.993775 9.395949 8.624928 7.300350 31 32 33 34 35 31 C 0.000000 32 H 15.219022 0.000000 33 H 12.925878 4.162402 0.000000 34 H 12.070705 4.872917 3.503626 0.000000 35 H 13.502212 5.430350 6.990104 4.274826 0.000000 36 H 8.619539 6.648979 5.429030 4.527420 5.886644 37 H 6.590966 10.690668 7.330113 7.067164 10.227744 38 H 4.581862 12.433391 9.312111 8.994832 11.681267 39 H 2.669146 14.558791 11.667989 11.170528 13.404872 40 H 2.672974 13.183838 11.439354 10.321992 11.205022 41 H 4.600473 10.764852 8.995758 7.884588 9.045711 42 H 10.869099 4.587465 3.835734 4.493871 6.126519 43 H 10.774443 5.161291 2.782502 4.398349 7.178469 36 37 38 39 40 36 H 0.000000 37 H 5.549480 0.000000 38 H 6.590997 2.239238 0.000000 39 H 8.312532 4.674458 2.460627 0.000000 40 H 6.545895 6.312697 4.962503 4.303443 0.000000 41 H 4.116555 4.775661 4.300184 4.962427 2.487384 42 H 2.701574 7.055206 8.381756 10.315228 8.929832 43 H 3.404717 6.081349 7.641464 9.793202 9.188618 41 42 43 41 H 0.000000 42 H 6.577892 0.000000 43 H 6.824004 1.785693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3412286 0.0578650 0.0550238 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7554763750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.7105048258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.001012 -0.000737 0.000680 Rot= 1.000000 0.000027 -0.000005 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2138 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3133 482. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57458826 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000088531 -0.000035228 0.000013297 2 9 -0.000008076 -0.000010038 0.000027528 3 9 0.000014985 -0.000035685 -0.000023775 4 8 -0.000174497 -0.000123743 0.000015127 5 1 0.000165358 0.000018934 -0.000037338 6 7 -0.000030574 -0.000165609 -0.000055055 7 7 -0.000026668 0.000188387 0.000096737 8 7 0.000037407 0.000028860 -0.000208382 9 7 -0.000041130 0.000029993 -0.000031422 10 7 0.000007113 -0.000208046 0.000114289 11 6 0.000027027 -0.000133395 0.000275443 12 6 0.000017422 0.000031687 -0.000124532 13 6 0.000002224 0.000049658 0.000003730 14 6 -0.000038345 0.000109755 0.000037387 15 6 -0.000027737 0.000025513 -0.000000168 16 6 -0.000006461 0.000000836 0.000020685 17 6 0.000018240 -0.000058965 -0.000064348 18 6 -0.000003571 0.000078643 -0.000037720 19 6 -0.000007419 -0.000027952 0.000029732 20 6 0.000018439 0.000027845 0.000028041 21 6 0.000063404 -0.000040844 -0.000044404 22 6 0.000089191 0.000000762 0.000010219 23 6 0.000063338 -0.000021886 0.000010799 24 6 -0.000019378 -0.000011185 0.000016712 25 6 -0.000014054 -0.000011571 0.000013226 26 6 0.000015726 -0.000059220 0.000007198 27 6 0.000006460 -0.000020482 -0.000018144 28 6 0.000016793 -0.000267872 0.000118119 29 6 -0.000017418 0.000086963 0.000008995 30 6 -0.000008994 0.000022645 0.000026969 31 6 -0.000015809 0.000450715 -0.000243511 32 1 -0.000015729 -0.000017396 0.000050079 33 1 -0.000001627 0.000028172 -0.000024644 34 1 0.000003897 0.000011663 0.000006503 35 1 -0.000002664 -0.000009910 0.000017426 36 1 -0.000016679 0.000009335 -0.000000826 37 1 0.000004850 0.000017029 -0.000014083 38 1 -0.000003307 0.000028909 0.000003638 39 1 0.000005352 0.000003106 -0.000023748 40 1 0.000004289 -0.000018428 -0.000004938 41 1 -0.000005219 -0.000003910 0.000023747 42 1 -0.000003691 -0.000004615 0.000002133 43 1 -0.000003940 0.000036570 -0.000020724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450715 RMS 0.000079435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516552 RMS 0.000053200 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 DE= 2.94D-07 DEPred=-2.48D-06 R=-1.19D-01 Trust test=-1.19D-01 RLast= 1.34D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00439 0.00814 0.00924 0.01164 0.01188 Eigenvalues --- 0.01345 0.01530 0.01581 0.01688 0.01696 Eigenvalues --- 0.01788 0.01798 0.01832 0.02018 0.02061 Eigenvalues --- 0.02064 0.02075 0.02110 0.02125 0.02133 Eigenvalues --- 0.02149 0.02167 0.02167 0.02184 0.02197 Eigenvalues --- 0.02200 0.02220 0.02242 0.02254 0.02256 Eigenvalues --- 0.02344 0.02450 0.02480 0.02509 0.02566 Eigenvalues --- 0.03274 0.04997 0.05474 0.05766 0.06552 Eigenvalues --- 0.07260 0.07948 0.09230 0.12597 0.14213 Eigenvalues --- 0.15230 0.15973 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16147 Eigenvalues --- 0.16500 0.17058 0.20308 0.21954 0.22025 Eigenvalues --- 0.22482 0.22995 0.23361 0.23586 0.23672 Eigenvalues --- 0.23700 0.24020 0.24471 0.24932 0.24951 Eigenvalues --- 0.24987 0.24996 0.25084 0.25244 0.25942 Eigenvalues --- 0.26841 0.27508 0.27837 0.29777 0.33253 Eigenvalues --- 0.34298 0.34428 0.34880 0.35014 0.35249 Eigenvalues --- 0.35286 0.35310 0.35386 0.35521 0.35567 Eigenvalues --- 0.35745 0.35774 0.35796 0.35957 0.36994 Eigenvalues --- 0.40041 0.41002 0.41551 0.41915 0.42303 Eigenvalues --- 0.42456 0.43940 0.44541 0.45289 0.45404 Eigenvalues --- 0.45827 0.46499 0.46622 0.46727 0.47867 Eigenvalues --- 0.48019 0.48523 0.51204 0.51553 0.52234 Eigenvalues --- 0.53315 0.53927 0.54488 0.55678 0.56508 Eigenvalues --- 0.60042 0.66425 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.41531857D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71282 0.29795 0.05482 -0.06559 Iteration 1 RMS(Cart)= 0.00200899 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36617 0.00003 -0.00005 0.00011 0.00006 3.36623 R2 3.20599 -0.00001 -0.00002 0.00002 0.00001 3.20600 R3 2.54002 -0.00001 0.00007 -0.00013 -0.00006 2.53996 R4 2.57679 -0.00002 0.00003 -0.00000 0.00003 2.57682 R5 1.82686 -0.00016 0.00003 -0.00009 -0.00006 1.82680 R6 2.67019 0.00011 -0.00016 0.00035 0.00019 2.67038 R7 2.56919 0.00003 -0.00001 0.00001 -0.00000 2.56919 R8 2.49106 -0.00016 0.00000 -0.00011 -0.00011 2.49095 R9 2.55404 -0.00015 -0.00007 0.00000 -0.00007 2.55397 R10 2.49425 -0.00001 0.00002 -0.00003 -0.00001 2.49423 R11 2.54789 0.00006 0.00000 0.00004 0.00005 2.54794 R12 2.71618 -0.00000 0.00003 -0.00006 -0.00004 2.71614 R13 2.52962 0.00002 0.00006 -0.00007 -0.00001 2.52961 R14 2.53919 0.00004 0.00002 -0.00006 -0.00004 2.53915 R15 2.19701 0.00003 0.00000 0.00000 0.00000 2.19701 R16 2.04317 -0.00005 0.00000 -0.00005 -0.00005 2.04312 R17 2.04046 -0.00004 0.00001 -0.00004 -0.00003 2.04043 R18 2.92398 0.00001 0.00005 -0.00008 -0.00003 2.92396 R19 2.05618 -0.00001 -0.00001 0.00002 0.00001 2.05620 R20 2.06579 -0.00004 0.00003 -0.00007 -0.00004 2.06575 R21 2.96179 -0.00000 -0.00009 0.00007 -0.00002 2.96177 R22 2.78411 -0.00004 0.00004 -0.00005 -0.00001 2.78410 R23 2.64059 -0.00001 -0.00001 0.00003 0.00002 2.64061 R24 2.63722 -0.00003 -0.00007 0.00008 0.00000 2.63722 R25 2.62519 0.00001 -0.00002 0.00004 0.00002 2.62522 R26 2.04739 -0.00001 0.00000 -0.00000 -0.00000 2.04739 R27 2.64718 0.00006 -0.00006 0.00013 0.00006 2.64724 R28 2.59640 0.00002 0.00008 -0.00009 -0.00001 2.59639 R29 2.05830 -0.00001 0.00000 -0.00001 -0.00000 2.05830 R30 2.57840 -0.00000 0.00005 -0.00007 -0.00002 2.57838 R31 2.61949 0.00003 0.00008 -0.00013 -0.00005 2.61943 R32 2.04926 0.00001 0.00001 -0.00001 0.00000 2.04926 R33 2.63881 0.00001 0.00002 -0.00000 0.00002 2.63883 R34 2.04445 -0.00002 0.00002 -0.00005 -0.00003 2.04443 R35 2.77750 0.00003 -0.00000 0.00002 0.00002 2.77752 R36 2.64901 0.00001 -0.00001 0.00001 0.00000 2.64901 R37 2.65009 0.00004 -0.00005 0.00010 0.00006 2.65015 R38 2.62016 -0.00001 0.00006 -0.00010 -0.00004 2.62012 R39 2.05127 -0.00003 0.00001 -0.00003 -0.00002 2.05125 R40 2.64899 0.00003 -0.00003 0.00007 0.00004 2.64903 R41 2.05057 -0.00002 0.00001 -0.00002 -0.00001 2.05056 R42 2.64954 -0.00000 -0.00002 0.00003 0.00001 2.64955 R43 2.70254 -0.00003 0.00004 -0.00008 -0.00004 2.70250 R44 2.61936 -0.00003 0.00006 -0.00011 -0.00006 2.61930 R45 2.05077 -0.00002 -0.00000 -0.00000 -0.00000 2.05077 R46 2.04996 -0.00002 0.00002 -0.00004 -0.00002 2.04994 A1 1.55071 0.00001 0.00009 -0.00014 -0.00006 1.55065 A2 1.89309 0.00002 -0.00001 -0.00000 -0.00001 1.89308 A3 1.78689 -0.00018 -0.00015 -0.00001 -0.00016 1.78673 A4 1.78383 -0.00021 -0.00012 -0.00013 -0.00025 1.78358 A5 1.91581 0.00011 0.00004 0.00009 0.00013 1.91594 A6 2.10477 -0.00009 0.00003 -0.00015 -0.00013 2.10465 A7 2.25218 -0.00003 -0.00009 0.00014 0.00005 2.25222 A8 1.95802 0.00001 0.00010 -0.00015 -0.00005 1.95797 A9 2.01247 0.00023 0.00016 0.00010 0.00026 2.01273 A10 2.15012 -0.00011 -0.00009 -0.00001 -0.00010 2.15002 A11 2.12056 -0.00013 -0.00007 -0.00009 -0.00016 2.12040 A12 1.92563 0.00005 0.00006 -0.00004 0.00002 1.92565 A13 2.21832 -0.00003 -0.00004 -0.00001 -0.00005 2.21827 A14 2.13924 -0.00002 -0.00003 0.00005 0.00003 2.13926 A15 1.93379 0.00002 0.00009 -0.00013 -0.00004 1.93375 A16 1.87921 0.00000 -0.00004 0.00017 0.00012 1.87934 A17 1.91923 -0.00002 -0.00004 -0.00008 -0.00011 1.91911 A18 1.92613 -0.00000 0.00003 0.00001 0.00003 1.92616 A19 1.88762 0.00000 -0.00006 0.00007 0.00001 1.88763 A20 1.91812 -0.00000 0.00002 -0.00003 -0.00001 1.91811 A21 1.82890 0.00001 -0.00005 0.00011 0.00006 1.82896 A22 1.94681 0.00000 -0.00015 0.00035 0.00019 1.94701 A23 1.95965 0.00001 0.00030 -0.00049 -0.00019 1.95946 A24 1.90214 -0.00001 0.00002 -0.00004 -0.00001 1.90213 A25 1.96175 -0.00002 -0.00004 0.00001 -0.00002 1.96173 A26 1.86546 0.00001 -0.00009 0.00008 -0.00002 1.86544 A27 2.08447 0.00001 0.00001 0.00010 0.00011 2.08458 A28 2.11577 -0.00003 -0.00004 -0.00003 -0.00006 2.11571 A29 2.07725 0.00002 0.00005 -0.00011 -0.00006 2.07718 A30 2.08139 0.00001 -0.00004 0.00008 0.00004 2.08143 A31 2.12961 -0.00001 -0.00001 0.00007 0.00006 2.12967 A32 2.06940 0.00000 0.00007 -0.00018 -0.00011 2.06929 A33 2.07116 -0.00001 0.00000 -0.00003 -0.00002 2.07114 A34 2.09135 0.00003 -0.00002 0.00005 0.00003 2.09139 A35 2.11908 -0.00002 0.00001 -0.00003 -0.00002 2.11905 A36 2.04936 -0.00002 0.00008 -0.00010 -0.00002 2.04934 A37 2.07745 0.00001 -0.00006 0.00008 0.00002 2.07746 A38 2.15439 0.00001 -0.00002 0.00002 -0.00000 2.15439 A39 2.13738 0.00002 -0.00013 0.00014 0.00001 2.13739 A40 2.07008 -0.00003 -0.00007 0.00001 -0.00007 2.07002 A41 2.11482 0.00004 0.00002 -0.00000 0.00001 2.11483 A42 2.09661 -0.00001 0.00005 -0.00000 0.00004 2.09666 A43 2.22459 0.00007 0.00024 -0.00034 -0.00010 2.22449 A44 2.04873 -0.00003 -0.00023 0.00036 0.00013 2.04885 A45 2.00985 -0.00004 -0.00001 -0.00002 -0.00003 2.00982 A46 1.96565 -0.00002 -0.00012 0.00017 0.00005 1.96570 A47 2.19433 0.00006 0.00013 -0.00013 0.00000 2.19433 A48 2.12190 -0.00004 0.00001 -0.00005 -0.00004 2.12186 A49 1.94666 0.00001 -0.00002 0.00004 0.00002 1.94668 A50 2.10368 -0.00001 0.00000 0.00001 0.00002 2.10370 A51 2.23265 -0.00000 -0.00000 -0.00004 -0.00004 2.23261 A52 2.00365 -0.00001 -0.00006 0.00008 0.00003 2.00368 A53 2.09150 0.00002 0.00004 -0.00003 0.00001 2.09151 A54 2.18789 -0.00001 0.00002 -0.00006 -0.00004 2.18786 A55 2.12319 -0.00001 0.00003 -0.00005 -0.00002 2.12317 A56 2.07995 0.00001 -0.00001 0.00003 0.00001 2.07997 A57 2.08004 0.00000 -0.00002 0.00002 0.00001 2.08004 A58 2.10586 -0.00002 0.00000 -0.00002 -0.00002 2.10584 A59 2.10395 0.00001 -0.00002 0.00003 0.00001 2.10396 A60 2.07328 0.00001 0.00001 -0.00001 0.00001 2.07329 A61 2.08921 0.00000 0.00001 -0.00000 0.00001 2.08921 A62 2.10366 -0.00001 0.00002 -0.00005 -0.00003 2.10362 A63 2.09031 0.00001 -0.00003 0.00005 0.00002 2.09034 A64 2.09619 0.00002 -0.00001 0.00003 0.00001 2.09620 A65 2.09185 0.00010 0.00005 0.00005 0.00010 2.09195 A66 2.09514 -0.00012 -0.00003 -0.00008 -0.00011 2.09503 A67 2.08976 -0.00003 0.00000 -0.00002 -0.00002 2.08974 A68 2.09002 0.00002 -0.00002 0.00004 0.00002 2.09004 A69 2.10340 0.00001 0.00002 -0.00002 0.00000 2.10340 A70 2.10529 0.00002 0.00001 -0.00000 0.00001 2.10531 A71 2.07514 0.00000 -0.00002 0.00004 0.00002 2.07516 A72 2.10275 -0.00002 0.00001 -0.00004 -0.00003 2.10272 A73 3.14639 -0.00052 -0.00255 -0.00478 -0.00733 3.13907 A74 3.14131 -0.00002 -0.00011 -0.00001 -0.00012 3.14119 D1 -0.00464 -0.00004 -0.00111 0.00097 -0.00014 -0.00477 D2 3.08254 -0.00002 -0.00074 0.00087 0.00013 3.08266 D3 -0.00316 0.00004 0.00117 -0.00113 0.00004 -0.00312 D4 3.11906 0.00001 0.00038 -0.00042 -0.00004 3.11902 D5 -2.89144 0.00002 -0.00021 0.00116 0.00095 -2.89048 D6 -0.83592 0.00002 -0.00029 0.00136 0.00107 -0.83485 D7 1.25753 0.00004 -0.00030 0.00136 0.00105 1.25858 D8 0.00463 -0.00002 -0.00024 0.00013 -0.00011 0.00452 D9 3.13742 0.00001 0.00004 0.00006 0.00010 3.13752 D10 -0.01301 0.00001 0.00010 0.00004 0.00014 -0.01287 D11 3.12769 0.00000 0.00009 -0.00017 -0.00009 3.12760 D12 -0.01334 -0.00001 -0.00020 0.00026 0.00006 -0.01328 D13 -3.01371 -0.00001 -0.00002 -0.00026 -0.00029 -3.01400 D14 0.00539 0.00002 0.00028 -0.00024 0.00003 0.00542 D15 -3.12756 -0.00001 0.00000 -0.00018 -0.00017 -3.12774 D16 0.01750 0.00000 0.00006 -0.00020 -0.00013 0.01737 D17 -3.12325 0.00001 0.00008 0.00001 0.00008 -3.12316 D18 3.00246 -0.00000 -0.00011 0.00035 0.00024 3.00270 D19 -0.13829 0.00000 -0.00010 0.00056 0.00045 -0.13783 D20 1.73020 0.00001 -0.00015 0.00093 0.00078 1.73098 D21 -0.37762 0.00000 -0.00021 0.00089 0.00068 -0.37693 D22 -2.46718 0.00002 -0.00019 0.00088 0.00069 -2.46648 D23 -1.24001 0.00000 0.00005 0.00031 0.00035 -1.23965 D24 2.93536 -0.00000 -0.00001 0.00028 0.00026 2.93562 D25 0.84580 0.00001 0.00001 0.00026 0.00027 0.84607 D26 0.01144 0.00004 0.00073 -0.00052 0.00020 0.01164 D27 -3.07830 0.00001 0.00037 -0.00042 -0.00005 -3.07835 D28 -0.01423 -0.00000 0.00019 -0.00037 -0.00018 -0.01441 D29 -3.13891 -0.00001 -0.00019 0.00015 -0.00003 -3.13895 D30 1.20795 -0.00002 -0.00138 -0.00037 -0.00175 1.20620 D31 -0.87777 -0.00002 -0.00119 -0.00081 -0.00200 -0.87977 D32 -2.94237 -0.00001 -0.00107 -0.00089 -0.00196 -2.94433 D33 -2.99545 -0.00000 -0.00136 -0.00024 -0.00160 -2.99706 D34 1.20201 -0.00000 -0.00117 -0.00069 -0.00185 1.20016 D35 -0.86259 0.00000 -0.00104 -0.00077 -0.00181 -0.86440 D36 -0.89673 -0.00001 -0.00136 -0.00024 -0.00159 -0.89832 D37 -2.98245 -0.00001 -0.00116 -0.00068 -0.00185 -2.98429 D38 1.23613 -0.00000 -0.00104 -0.00076 -0.00180 1.23433 D39 -0.09246 0.00002 -0.00063 0.00108 0.00045 -0.09201 D40 -3.11837 0.00003 -0.00082 0.00143 0.00060 -3.11776 D41 1.91844 0.00002 -0.00076 0.00138 0.00062 1.91906 D42 -1.10747 0.00003 -0.00095 0.00173 0.00078 -1.10670 D43 -2.24058 -0.00000 -0.00085 0.00142 0.00057 -2.24001 D44 1.01669 0.00000 -0.00104 0.00177 0.00073 1.01742 D45 0.12992 -0.00001 0.00024 -0.00077 -0.00053 0.12939 D46 -3.00470 0.00000 0.00019 -0.00041 -0.00023 -3.00493 D47 -1.92703 -0.00001 0.00012 -0.00058 -0.00045 -1.92748 D48 1.22153 -0.00000 0.00007 -0.00022 -0.00015 1.22138 D49 2.27004 0.00001 0.00018 -0.00059 -0.00041 2.26963 D50 -0.86458 0.00002 0.00012 -0.00024 -0.00012 -0.86469 D51 -3.05592 0.00001 -0.00003 0.00014 0.00011 -3.05581 D52 0.00438 0.00001 0.00015 -0.00024 -0.00009 0.00428 D53 -0.02744 -0.00000 0.00015 -0.00020 -0.00005 -0.02748 D54 3.03286 0.00000 0.00033 -0.00058 -0.00025 3.03261 D55 0.02744 0.00002 0.00007 0.00007 0.00014 0.02758 D56 3.10775 0.00000 0.00001 0.00000 0.00001 3.10776 D57 -2.99894 0.00003 -0.00012 0.00040 0.00029 -2.99865 D58 0.08137 0.00001 -0.00018 0.00034 0.00016 0.08153 D59 3.14017 0.00001 0.00014 0.00002 0.00016 3.14032 D60 -0.06229 -0.00001 -0.00002 -0.00006 -0.00008 -0.06237 D61 0.07706 0.00001 -0.00003 0.00037 0.00034 0.07740 D62 -3.12540 -0.00001 -0.00019 0.00030 0.00011 -3.12529 D63 -3.10681 -0.00002 -0.00024 0.00009 -0.00014 -3.10695 D64 0.10026 -0.00001 -0.00013 0.00009 -0.00004 0.10022 D65 0.09634 0.00000 -0.00008 0.00018 0.00009 0.09644 D66 -2.97978 0.00002 0.00003 0.00017 0.00020 -2.97958 D67 -0.04157 0.00000 0.00005 -0.00004 0.00002 -0.04156 D68 3.03141 -0.00001 -0.00006 -0.00003 -0.00010 3.03132 D69 3.03204 -0.00003 0.00001 -0.00029 -0.00028 3.03177 D70 -0.04667 -0.00001 0.00008 -0.00022 -0.00015 -0.04682 D71 0.07593 -0.00001 -0.00026 0.00027 0.00001 0.07594 D72 -3.12463 0.00002 0.00013 0.00016 0.00030 -3.12433 D73 -3.07250 -0.00002 -0.00021 -0.00008 -0.00028 -3.07279 D74 0.01012 0.00001 0.00018 -0.00018 0.00000 0.01013 D75 0.01058 -0.00003 -0.00105 0.00113 0.00007 0.01065 D76 3.13419 -0.00003 -0.00065 0.00057 -0.00008 3.13411 D77 -3.10986 0.00000 -0.00019 0.00035 0.00016 -3.10971 D78 0.01375 0.00001 0.00021 -0.00020 0.00000 0.01375 D79 -2.97232 0.00001 0.00019 -0.00002 0.00016 -2.97216 D80 0.16745 0.00001 0.00012 0.00005 0.00018 0.16763 D81 0.18809 0.00000 -0.00023 0.00056 0.00032 0.18841 D82 -2.95532 0.00000 -0.00029 0.00063 0.00034 -2.95499 D83 -3.13630 -0.00000 -0.00003 0.00004 0.00001 -3.13629 D84 0.02032 0.00000 -0.00004 0.00008 0.00004 0.02036 D85 0.00711 0.00000 0.00003 -0.00003 -0.00000 0.00711 D86 -3.11945 0.00000 0.00002 0.00000 0.00003 -3.11942 D87 3.13669 0.00000 0.00004 -0.00005 -0.00001 3.13668 D88 -0.00348 0.00000 0.00005 -0.00007 -0.00002 -0.00350 D89 -0.00668 -0.00000 -0.00002 0.00003 0.00000 -0.00668 D90 3.13634 -0.00000 -0.00001 0.00001 -0.00001 3.13633 D91 -0.00248 -0.00000 -0.00002 0.00003 0.00000 -0.00247 D92 -3.13884 0.00000 -0.00000 0.00001 0.00001 -3.13883 D93 3.12434 -0.00000 -0.00002 -0.00001 -0.00002 3.12432 D94 -0.01202 -0.00000 0.00000 -0.00002 -0.00002 -0.01204 D95 -0.00267 0.00000 0.00001 -0.00002 -0.00001 -0.00268 D96 3.14144 0.00000 0.00003 -0.00004 -0.00000 3.14144 D97 3.13373 -0.00000 -0.00001 0.00000 -0.00001 3.13372 D98 -0.00534 0.00000 0.00001 -0.00002 -0.00001 -0.00535 D99 0.00309 0.00000 -0.00000 0.00001 0.00001 0.00310 D100 -3.14006 0.00000 0.00001 -0.00001 0.00000 -3.14006 D101 -3.14102 -0.00000 -0.00003 0.00003 0.00001 -3.14102 D102 -0.00100 -0.00000 -0.00002 0.00001 -0.00000 -0.00100 D103 0.00163 0.00000 0.00001 -0.00002 -0.00001 0.00162 D104 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D105 -3.13839 -0.00000 -0.00000 0.00000 0.00000 -3.13839 D106 0.00176 -0.00000 -0.00001 0.00002 0.00001 0.00177 Item Value Threshold Converged? Maximum Force 0.000517 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.015563 0.000006 NO RMS Displacement 0.002009 0.000004 NO Predicted change in Energy=-2.207117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193854 5.322023 7.767710 2 9 0 -0.080662 7.407297 1.297034 3 9 0 3.019463 10.141026 4.855178 4 8 0 2.704340 5.904189 5.080652 5 1 0 1.751263 5.745422 5.049937 6 7 0 4.791961 6.206750 1.522175 7 7 0 4.789125 8.213303 2.570603 8 7 0 4.681119 7.206712 3.465964 9 7 0 1.889641 7.703101 8.786385 10 7 0 -0.110322 9.175240 15.969554 11 6 0 4.856098 7.561307 1.424946 12 6 0 4.671830 6.022258 2.821815 13 6 0 4.423300 7.485455 4.852225 14 6 0 2.923122 7.296662 5.180754 15 6 0 2.068165 8.090577 4.134249 16 6 0 1.314112 7.389263 3.189712 17 6 0 0.639892 8.093877 2.200351 18 6 0 0.639369 9.494468 2.172992 19 6 0 1.425810 10.145524 3.092435 20 6 0 2.150486 9.480375 4.037981 21 6 0 2.568992 7.823302 6.510342 22 6 0 2.208969 7.098387 7.635632 23 6 0 1.757595 5.481329 9.399443 24 6 0 1.647452 6.822599 9.772024 25 6 0 1.277637 7.306049 11.109870 26 6 0 1.212225 6.442302 12.212004 27 6 0 0.854927 6.919386 13.463857 28 6 0 0.558894 8.279422 13.630371 29 6 0 0.627243 9.153130 12.535932 30 6 0 0.984983 8.665875 11.288610 31 6 0 0.189803 8.775070 14.920058 32 1 0 4.962744 8.082693 0.483819 33 1 0 4.576104 5.079669 3.339717 34 1 0 1.296680 6.306441 3.157748 35 1 0 -0.021497 10.009276 1.476866 36 1 0 2.580082 8.899928 6.639664 37 1 0 1.583208 4.605268 10.009802 38 1 0 1.454162 5.389744 12.103180 39 1 0 0.807426 6.249419 14.316120 40 1 0 0.398260 10.205202 12.671631 41 1 0 1.041817 9.331119 10.433642 42 1 0 4.726671 8.512517 5.044717 43 1 0 4.998655 6.803045 5.483299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168781 0.000000 3 F 5.690980 5.453846 0.000000 4 O 2.796389 4.932680 4.254519 0.000000 5 H 2.785936 4.494669 4.579038 0.966699 0.000000 6 N 6.821994 5.023391 5.452447 4.136721 4.680147 7 N 6.488825 5.097690 3.473773 3.997335 4.633157 8 N 5.314467 5.236320 3.647083 2.865561 3.637086 9 N 2.607637 7.749836 4.761760 4.199080 4.220509 10 N 9.350228 14.778679 11.586960 11.712826 11.595999 11 C 7.234127 4.940818 4.668477 4.554151 5.106663 12 C 5.576071 5.179717 4.881509 2.997883 3.683867 13 C 4.260389 5.738568 3.003802 2.346786 3.194775 14 C 3.335171 4.911032 2.864557 1.413106 1.948515 15 C 4.569762 3.624102 2.372561 2.465906 2.537452 16 C 5.099557 2.351159 3.640632 2.777378 2.520664 17 C 6.410417 1.344087 4.111117 4.165670 3.856231 18 C 7.150285 2.375295 3.643763 5.060503 4.854736 19 C 6.761231 3.604276 2.376345 4.855571 4.826865 20 C 5.586112 4.097373 1.363595 3.766036 3.890155 21 C 2.824552 5.862790 2.883459 2.396942 2.668155 22 C 1.781331 6.746529 4.200652 2.863464 2.953951 23 C 1.696541 8.528632 6.629889 4.441519 4.357521 24 C 2.562724 8.669123 6.088493 4.895862 4.844501 25 C 3.993225 9.906915 7.084647 6.352336 6.275561 26 C 4.687256 11.033555 8.430276 7.305625 7.216052 27 C 6.065508 12.212492 9.443174 8.644599 8.542579 28 C 6.766838 12.380663 9.301827 9.129204 9.025893 29 C 6.314079 11.395696 8.105099 8.393519 8.301567 30 C 5.003943 10.126757 6.906824 7.008698 6.930892 31 C 8.191205 13.694186 10.543938 10.553615 10.442041 32 H 8.266989 5.153001 5.207864 5.565711 6.051932 33 H 5.033982 5.592483 5.507911 2.685924 3.368651 34 H 4.798515 2.563437 4.533574 2.416790 2.025282 35 H 8.151860 2.608856 4.547284 6.104850 5.838661 36 H 3.771347 6.152332 2.217604 3.379410 3.628371 37 H 2.431790 9.302265 7.699194 5.219258 5.091999 38 H 4.398640 11.099504 8.806723 7.151468 7.068452 39 H 6.757509 13.100609 10.466476 9.434582 9.327754 40 H 7.149688 11.723441 8.244498 9.024394 8.933671 41 H 4.950478 9.404183 5.973801 6.569806 6.507290 42 H 4.899909 6.194925 2.366965 3.300681 4.063238 43 H 3.908820 6.609795 3.931139 2.496788 3.442663 6 7 8 9 10 6 N 0.000000 7 N 2.263949 0.000000 8 N 2.188727 1.351504 0.000000 9 N 7.964375 6.877736 6.028734 0.000000 10 N 15.542557 14.299014 13.534134 7.600327 0.000000 11 C 1.359556 1.319892 2.078969 7.937932 15.453665 12 C 1.318155 2.208516 1.348312 6.792783 14.341315 13 C 3.586116 2.422682 1.437320 4.684486 12.124525 14 C 4.250373 3.336928 2.457468 3.772777 11.363496 15 C 4.217914 3.140648 2.838195 4.671657 12.082912 16 C 4.034161 3.624646 3.383250 5.634933 12.982414 17 C 4.610948 4.167431 4.326702 6.714940 13.831960 18 C 5.336354 4.361187 4.820928 6.964850 13.820603 19 C 5.413930 3.913780 4.401497 6.213021 13.004666 20 C 4.901356 3.274307 3.449761 5.076818 12.147707 21 C 5.695318 4.539013 3.756262 2.378305 9.923868 22 C 6.696359 5.792647 4.848649 1.338612 8.896443 23 C 8.472601 7.955307 6.835943 2.308581 7.765337 24 C 8.850266 7.979012 7.008357 1.343661 6.858139 25 C 10.270483 9.277539 8.367966 2.435320 5.388584 26 C 11.275746 10.434906 9.439850 3.712597 4.830866 27 C 12.594120 11.653974 10.708883 4.854234 3.507008 28 C 12.993200 11.841355 11.020827 5.056405 2.592705 29 C 12.137910 10.840310 10.123575 4.213708 3.512016 30 C 10.766783 9.522603 8.774074 2.829571 4.834293 31 C 14.397201 13.190087 12.402740 6.454496 1.162606 32 H 2.150933 2.098063 3.120872 8.861187 16.332104 33 H 2.149503 3.233663 2.133373 6.615562 14.080095 34 H 3.860314 4.022193 3.515666 5.829564 13.204244 35 H 6.134381 5.250129 5.824557 7.899365 14.516939 36 H 6.191470 4.680660 4.165778 2.552943 9.713955 37 H 9.214155 8.867779 7.693268 3.344730 7.698788 38 H 11.125020 10.486395 9.397666 4.067234 5.632623 39 H 13.400126 12.556589 11.560614 5.819136 3.483753 40 H 12.633392 11.192771 10.586696 4.855910 3.492245 41 H 10.160685 8.781755 8.142860 2.466315 5.656681 42 H 4.210597 2.492924 2.049309 4.764868 11.966109 43 H 4.011083 3.242919 2.081686 4.624548 11.903383 11 12 13 14 15 11 C 0.000000 12 C 2.086593 0.000000 13 C 3.455331 2.515010 0.000000 14 C 4.232320 3.201043 1.547291 0.000000 15 C 3.923394 3.574842 2.535414 1.567299 0.000000 16 C 3.961019 3.643943 3.527074 2.561589 1.397350 17 C 4.319870 4.575406 4.660127 3.838162 2.404149 18 C 4.698669 5.360779 5.052975 4.369498 2.803371 19 C 4.607123 5.254637 4.376960 3.836540 2.391820 20 C 4.222691 4.449136 3.131834 2.582925 1.395558 21 C 5.582182 4.612040 2.510369 1.473283 2.442967 22 C 6.767142 5.513308 3.577770 2.564323 3.641971 23 C 8.804524 7.214607 5.639122 4.738272 5.884463 24 C 8.973005 7.621864 5.687630 4.788719 5.793900 25 C 10.328035 9.047680 7.006105 6.153221 7.063973 26 C 11.440744 10.016034 8.097254 7.286671 8.288521 27 C 12.702631 11.341368 9.338840 8.545733 9.480782 28 C 12.959709 11.782865 9.623922 8.829010 9.617167 29 C 11.994629 10.978393 8.731010 7.925665 8.590318 30 C 10.653520 9.605632 7.392054 6.552635 7.258729 31 C 14.330583 13.192196 10.997585 10.223051 10.969525 32 H 1.081173 3.129896 4.441921 5.180647 4.658785 33 H 3.146947 1.079750 2.845845 3.322171 3.998325 34 H 4.152921 3.403711 3.746609 2.778202 2.175290 35 H 5.457672 6.303373 6.125271 5.454158 3.887129 36 H 5.845121 5.218463 2.931403 2.194665 2.682203 37 H 9.651411 7.950760 6.554555 5.688468 6.848700 38 H 11.415496 9.843637 8.110742 7.328994 8.436550 39 H 13.575536 12.128654 10.206255 9.435454 10.423523 40 H 12.383474 11.522989 9.205492 8.423050 8.952492 41 H 9.941710 9.058999 6.781823 5.938953 6.501900 42 H 3.744903 3.338516 1.088093 2.179358 2.841592 43 H 4.131043 2.792837 1.093147 2.154769 3.473535 16 17 18 19 20 16 C 0.000000 17 C 1.389204 0.000000 18 C 2.433287 1.400858 0.000000 19 C 2.760239 2.371231 1.373950 0.000000 20 C 2.406623 2.753390 2.400387 1.364418 0.000000 21 C 3.576269 4.729763 5.032777 4.287385 3.005596 22 C 4.544401 5.744151 6.168085 5.526212 4.315134 23 C 6.511347 7.739611 8.341301 7.851315 6.700150 24 C 6.615062 7.743485 8.117906 7.463770 6.340037 25 C 7.920679 8.966990 9.223033 8.506693 7.449911 26 C 9.072423 10.163093 10.508360 9.845101 8.770683 27 C 10.295129 11.326616 11.582794 10.876592 9.853135 28 C 10.505717 11.431812 11.521907 10.736944 9.797418 29 C 9.535976 10.389726 10.368566 9.529018 8.639590 30 C 8.205499 9.112778 9.159722 8.340322 7.388737 31 C 11.865309 12.745884 12.775263 11.970736 11.079772 32 H 4.595130 4.651199 4.851596 4.854900 4.742823 33 H 3.999664 5.086979 6.029061 5.970627 5.073205 34 H 1.083434 2.131409 3.400782 3.841810 3.402596 35 H 3.403258 2.151655 1.089203 2.173321 3.399494 36 H 3.973280 4.911369 4.906220 3.932770 2.700041 37 H 7.371340 8.605100 9.284971 8.863925 7.729884 38 H 9.136060 10.297640 10.775958 10.188806 9.070036 39 H 11.196112 12.256506 12.570367 11.896769 10.857395 40 H 9.933533 10.684745 10.525430 9.634335 8.839433 41 H 7.504630 8.335430 8.272061 7.396217 6.492758 42 H 4.043304 4.996743 5.090881 4.168190 2.930358 43 H 4.379504 5.607388 6.099611 5.445514 4.167626 21 22 23 24 25 21 C 0.000000 22 C 1.386144 0.000000 23 C 3.806587 2.435086 0.000000 24 C 3.534008 2.226102 1.396407 0.000000 25 C 4.805289 3.602892 2.546669 1.469802 0.000000 26 C 6.021372 4.729390 3.021820 2.507499 1.401798 27 C 7.218480 5.986124 4.404802 3.777181 2.422694 28 C 7.412378 6.328861 5.212194 4.265458 2.795885 29 C 6.468892 5.544075 4.959575 3.756513 2.422473 30 C 5.104004 4.159256 3.782488 2.477209 1.402398 31 C 8.791458 7.742814 6.616941 5.695537 4.225984 32 H 6.489708 7.726614 9.824887 9.942321 11.273692 33 H 4.648536 5.304096 6.695192 7.279380 8.729945 34 H 3.893525 4.637984 6.312845 6.643652 8.014726 35 H 6.068361 7.167890 9.297026 9.041568 10.089101 36 H 1.084422 2.091705 4.469864 3.872567 4.921337 37 H 4.855278 3.499128 1.081864 2.230968 2.932190 38 H 6.200394 4.842332 2.722252 2.743122 2.165652 39 H 8.155390 6.878516 5.066212 4.656499 3.408460 40 H 6.953201 6.188073 5.905081 4.627116 3.408444 41 H 4.471919 3.765129 4.050036 2.664058 2.147976 42 H 2.697898 3.879617 6.080062 5.889384 7.080783 43 H 2.828251 3.535833 5.252389 5.442803 6.764414 26 27 28 29 30 26 C 0.000000 27 C 1.386509 0.000000 28 C 2.411144 1.401805 0.000000 29 C 2.792083 2.429505 1.402082 0.000000 30 C 2.418382 2.792639 2.411378 1.386076 0.000000 31 C 3.717622 2.450811 1.430101 2.453231 3.719093 32 H 12.422060 13.664143 13.865944 12.852852 11.528494 33 H 9.585923 10.942117 11.501042 10.805413 9.430902 34 H 9.055670 10.333767 10.682360 9.823550 8.472013 35 H 11.379305 12.409814 12.289709 11.111111 9.954299 36 H 6.241950 7.312204 7.303439 6.216403 4.920551 37 H 2.891715 4.220905 5.259006 5.289447 4.299040 38 H 1.085474 2.133150 3.388813 3.877389 3.408326 39 H 2.151365 1.085110 2.157065 3.410729 3.877705 40 H 3.877269 3.410682 2.157224 1.085220 2.150935 41 H 3.396597 3.877316 3.399758 2.150156 1.084781 42 H 8.246643 9.402680 9.546630 8.563527 7.280793 43 H 7.729338 8.992960 9.394996 8.623907 7.299407 31 32 33 34 35 31 C 0.000000 32 H 15.220557 0.000000 33 H 12.922846 4.162186 0.000000 34 H 12.069435 4.872883 3.506094 0.000000 35 H 13.501383 5.435118 6.993509 4.274803 0.000000 36 H 8.619394 6.651268 5.428456 4.527365 5.886709 37 H 6.590861 10.689157 7.326153 7.065885 10.226894 38 H 4.581904 12.432685 9.308112 8.993658 11.680591 39 H 2.669290 14.558849 11.664162 11.169239 13.404107 40 H 2.672856 13.186444 11.437224 10.320924 11.204345 41 H 4.600331 10.767136 8.993875 7.883672 9.045130 42 H 10.870808 4.587185 3.835902 4.493581 6.124945 43 H 10.773411 5.160773 2.782718 4.399934 7.178673 36 37 38 39 40 36 H 0.000000 37 H 5.549387 0.000000 38 H 6.590834 2.239261 0.000000 39 H 8.312370 4.674339 2.460572 0.000000 40 H 6.545893 6.312582 4.962530 4.303484 0.000000 41 H 4.116608 4.775606 4.300211 4.962403 2.487323 42 H 2.702182 7.056913 8.383491 10.317025 8.931413 43 H 3.403468 6.081507 7.640921 9.792428 9.187515 41 42 43 41 H 0.000000 42 H 6.579421 0.000000 43 H 6.823022 1.785672 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3411405 0.0578672 0.0550222 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.6944788411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6495148886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.001144 0.000953 -0.000869 Rot= 1.000000 -0.000031 -0.000004 0.000037 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3281 3172. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459013 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000083215 -0.000017832 0.000034391 2 9 -0.000011257 -0.000017870 0.000003935 3 9 -0.000009128 -0.000024190 -0.000006708 4 8 -0.000146607 -0.000039525 -0.000004546 5 1 0.000138996 0.000013921 -0.000032944 6 7 -0.000011111 -0.000100200 -0.000066580 7 7 -0.000033341 0.000096979 0.000050152 8 7 0.000027047 0.000031887 -0.000124630 9 7 -0.000018788 0.000026587 -0.000025156 10 7 -0.000015818 0.000051802 0.000004755 11 6 0.000023721 -0.000060547 0.000144456 12 6 -0.000002835 0.000026991 -0.000048197 13 6 0.000004210 -0.000011359 0.000029180 14 6 -0.000023921 0.000076726 0.000043154 15 6 -0.000015041 -0.000004966 -0.000025600 16 6 0.000002430 0.000004033 0.000014769 17 6 0.000014127 -0.000032546 -0.000023804 18 6 -0.000010527 0.000052898 -0.000031373 19 6 0.000001043 -0.000016840 0.000022129 20 6 0.000030597 0.000021428 0.000032870 21 6 0.000049003 -0.000024849 -0.000073857 22 6 0.000065931 -0.000006225 0.000003899 23 6 0.000065492 -0.000014120 0.000004737 24 6 -0.000041284 -0.000014720 0.000041224 25 6 -0.000016711 0.000013033 0.000003846 26 6 0.000014079 -0.000030910 -0.000007509 27 6 -0.000009975 -0.000015106 0.000054467 28 6 -0.000008631 0.000044903 -0.000026526 29 6 -0.000005930 0.000030955 0.000001369 30 6 0.000004542 0.000002323 -0.000011378 31 6 0.000031596 -0.000108782 0.000004340 32 1 -0.000007059 -0.000011300 0.000026987 33 1 0.000003069 0.000027122 -0.000012637 34 1 0.000000476 0.000006277 0.000013076 35 1 -0.000001919 -0.000011113 0.000013908 36 1 -0.000007495 0.000015296 -0.000009447 37 1 0.000005009 0.000007757 -0.000007784 38 1 -0.000002795 0.000023364 0.000006551 39 1 0.000002622 0.000008262 -0.000014923 40 1 0.000004454 -0.000016268 -0.000006938 41 1 -0.000002586 -0.000005880 0.000011360 42 1 -0.000006139 -0.000021945 -0.000000835 43 1 0.000003669 0.000024549 -0.000004182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146607 RMS 0.000039238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138087 RMS 0.000028138 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 DE= -1.87D-06 DEPred=-2.21D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-03 DXNew= 1.7838D-01 2.8986D-02 Trust test= 8.47D-01 RLast= 9.66D-03 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00530 0.00733 0.00918 0.01161 0.01184 Eigenvalues --- 0.01331 0.01509 0.01581 0.01689 0.01704 Eigenvalues --- 0.01788 0.01817 0.01832 0.02027 0.02062 Eigenvalues --- 0.02065 0.02095 0.02125 0.02132 0.02144 Eigenvalues --- 0.02167 0.02167 0.02181 0.02197 0.02199 Eigenvalues --- 0.02207 0.02221 0.02253 0.02256 0.02301 Eigenvalues --- 0.02393 0.02450 0.02489 0.02521 0.02683 Eigenvalues --- 0.03249 0.05233 0.05522 0.06096 0.07262 Eigenvalues --- 0.07853 0.08146 0.09231 0.12599 0.13898 Eigenvalues --- 0.15523 0.15974 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16012 0.16128 Eigenvalues --- 0.16471 0.17255 0.20147 0.21975 0.22069 Eigenvalues --- 0.22944 0.23216 0.23473 0.23642 0.23691 Eigenvalues --- 0.23726 0.24034 0.24447 0.24931 0.24967 Eigenvalues --- 0.24996 0.25004 0.25161 0.25904 0.25955 Eigenvalues --- 0.26988 0.27728 0.27971 0.31632 0.32971 Eigenvalues --- 0.34393 0.34416 0.34895 0.35080 0.35264 Eigenvalues --- 0.35303 0.35328 0.35395 0.35521 0.35658 Eigenvalues --- 0.35739 0.35749 0.35792 0.35961 0.37382 Eigenvalues --- 0.40084 0.40958 0.41539 0.41576 0.42300 Eigenvalues --- 0.42626 0.43923 0.44469 0.45350 0.45363 Eigenvalues --- 0.45829 0.46512 0.46684 0.46834 0.47897 Eigenvalues --- 0.48289 0.49219 0.51347 0.51562 0.52354 Eigenvalues --- 0.53932 0.54252 0.54809 0.55719 0.56320 Eigenvalues --- 0.60100 0.65507 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-8.83615344D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98962 0.08318 0.03943 -0.10640 -0.00583 Iteration 1 RMS(Cart)= 0.00146798 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36623 0.00002 0.00005 0.00004 0.00009 3.36632 R2 3.20600 -0.00001 0.00006 -0.00006 -0.00000 3.20600 R3 2.53996 0.00001 -0.00006 0.00002 -0.00004 2.53992 R4 2.57682 -0.00002 0.00002 -0.00003 -0.00001 2.57681 R5 1.82680 -0.00014 0.00012 -0.00028 -0.00016 1.82664 R6 2.67038 0.00003 0.00004 0.00012 0.00016 2.67054 R7 2.56919 0.00002 -0.00002 0.00004 0.00002 2.56921 R8 2.49095 -0.00006 0.00002 -0.00011 -0.00010 2.49086 R9 2.55397 -0.00008 0.00007 -0.00016 -0.00009 2.55388 R10 2.49423 -0.00000 -0.00000 -0.00001 -0.00001 2.49422 R11 2.54794 0.00002 0.00000 0.00004 0.00005 2.54799 R12 2.71614 0.00003 -0.00003 0.00004 0.00001 2.71615 R13 2.52961 0.00004 -0.00003 0.00005 0.00002 2.52963 R14 2.53915 0.00005 -0.00004 0.00007 0.00003 2.53918 R15 2.19701 0.00003 -0.00001 0.00002 0.00001 2.19702 R16 2.04312 -0.00003 0.00003 -0.00010 -0.00006 2.04306 R17 2.04043 -0.00003 0.00002 -0.00008 -0.00006 2.04038 R18 2.92396 0.00000 -0.00007 0.00004 -0.00002 2.92393 R19 2.05620 -0.00002 0.00002 -0.00005 -0.00003 2.05617 R20 2.06575 -0.00002 0.00003 -0.00007 -0.00004 2.06571 R21 2.96177 -0.00002 -0.00007 0.00001 -0.00006 2.96171 R22 2.78410 -0.00003 0.00008 -0.00012 -0.00004 2.78406 R23 2.64061 -0.00002 0.00001 -0.00003 -0.00002 2.64059 R24 2.63722 -0.00002 0.00003 -0.00004 -0.00001 2.63721 R25 2.62522 0.00000 0.00001 0.00001 0.00002 2.62523 R26 2.04739 -0.00001 0.00003 -0.00003 -0.00001 2.04739 R27 2.64724 0.00004 -0.00001 0.00010 0.00010 2.64734 R28 2.59639 0.00003 -0.00006 0.00006 0.00001 2.59640 R29 2.05830 -0.00001 0.00002 -0.00004 -0.00002 2.05827 R30 2.57838 0.00000 -0.00003 0.00001 -0.00002 2.57835 R31 2.61943 0.00007 -0.00001 0.00006 0.00004 2.61948 R32 2.04926 0.00001 -0.00001 0.00003 0.00002 2.04928 R33 2.63883 0.00001 -0.00003 0.00003 0.00001 2.63883 R34 2.04443 -0.00001 0.00001 -0.00004 -0.00003 2.04440 R35 2.77752 0.00002 -0.00001 0.00005 0.00004 2.77756 R36 2.64901 0.00002 -0.00001 0.00004 0.00002 2.64904 R37 2.65015 0.00000 0.00001 0.00003 0.00003 2.65018 R38 2.62012 0.00001 -0.00002 -0.00000 -0.00002 2.62011 R39 2.05125 -0.00002 0.00003 -0.00007 -0.00004 2.05121 R40 2.64903 -0.00000 0.00000 0.00002 0.00002 2.64905 R41 2.05056 -0.00002 0.00002 -0.00005 -0.00003 2.05053 R42 2.64955 0.00001 -0.00000 0.00003 0.00002 2.64958 R43 2.70250 -0.00002 0.00000 -0.00005 -0.00005 2.70245 R44 2.61930 0.00000 -0.00001 -0.00002 -0.00003 2.61927 R45 2.05077 -0.00002 0.00002 -0.00005 -0.00003 2.05074 R46 2.04994 -0.00001 0.00001 -0.00004 -0.00003 2.04991 A1 1.55065 0.00003 -0.00002 0.00002 0.00000 1.55065 A2 1.89308 0.00002 -0.00011 0.00016 0.00005 1.89313 A3 1.78673 -0.00011 0.00019 -0.00046 -0.00027 1.78646 A4 1.78358 -0.00010 0.00020 -0.00050 -0.00030 1.78328 A5 1.91594 0.00005 -0.00011 0.00024 0.00013 1.91607 A6 2.10465 -0.00005 0.00001 -0.00018 -0.00017 2.10448 A7 2.25222 0.00000 0.00012 -0.00006 0.00006 2.25229 A8 1.95797 0.00002 0.00001 0.00002 0.00003 1.95799 A9 2.01273 0.00012 -0.00023 0.00059 0.00036 2.01309 A10 2.15002 -0.00006 0.00011 -0.00026 -0.00015 2.14987 A11 2.12040 -0.00006 0.00012 -0.00032 -0.00020 2.12020 A12 1.92565 0.00004 -0.00005 0.00013 0.00008 1.92573 A13 2.21827 -0.00002 0.00001 -0.00006 -0.00005 2.21822 A14 2.13926 -0.00002 0.00004 -0.00007 -0.00003 2.13924 A15 1.93375 0.00002 -0.00007 0.00008 0.00001 1.93376 A16 1.87934 -0.00001 -0.00005 -0.00001 -0.00006 1.87928 A17 1.91911 0.00001 0.00009 -0.00001 0.00008 1.91920 A18 1.92616 -0.00001 -0.00009 0.00000 -0.00009 1.92607 A19 1.88763 0.00001 0.00009 0.00004 0.00012 1.88775 A20 1.91811 -0.00000 0.00003 -0.00011 -0.00007 1.91804 A21 1.82896 -0.00000 0.00004 0.00001 0.00005 1.82900 A22 1.94701 -0.00002 -0.00006 0.00009 0.00003 1.94704 A23 1.95946 0.00004 -0.00010 0.00020 0.00011 1.95957 A24 1.90213 0.00001 -0.00006 0.00001 -0.00005 1.90208 A25 1.96173 -0.00003 0.00010 -0.00018 -0.00008 1.96165 A26 1.86544 -0.00001 0.00007 -0.00013 -0.00005 1.86538 A27 2.08458 -0.00001 -0.00002 0.00007 0.00005 2.08462 A28 2.11571 -0.00002 0.00005 -0.00010 -0.00005 2.11565 A29 2.07718 0.00003 -0.00003 0.00004 0.00001 2.07720 A30 2.08143 0.00001 0.00002 0.00002 0.00004 2.08147 A31 2.12967 -0.00001 0.00004 -0.00004 -0.00000 2.12967 A32 2.06929 0.00001 -0.00007 0.00002 -0.00005 2.06924 A33 2.07114 -0.00001 0.00003 -0.00006 -0.00003 2.07110 A34 2.09139 0.00003 -0.00001 0.00008 0.00007 2.09145 A35 2.11905 -0.00002 -0.00000 -0.00005 -0.00005 2.11900 A36 2.04934 -0.00001 -0.00002 -0.00002 -0.00004 2.04930 A37 2.07746 0.00000 0.00003 -0.00003 0.00000 2.07747 A38 2.15439 0.00001 0.00000 0.00002 0.00002 2.15440 A39 2.13739 0.00001 0.00006 0.00001 0.00007 2.13746 A40 2.07002 -0.00001 0.00004 -0.00007 -0.00003 2.06998 A41 2.11483 0.00003 -0.00001 0.00009 0.00008 2.11491 A42 2.09666 -0.00002 -0.00002 -0.00002 -0.00004 2.09662 A43 2.22449 0.00013 -0.00001 0.00026 0.00025 2.22474 A44 2.04885 -0.00007 0.00007 -0.00016 -0.00010 2.04876 A45 2.00982 -0.00006 -0.00005 -0.00010 -0.00016 2.00966 A46 1.96570 -0.00004 0.00000 -0.00004 -0.00004 1.96566 A47 2.19433 0.00008 0.00002 0.00016 0.00018 2.19451 A48 2.12186 -0.00004 -0.00003 -0.00008 -0.00011 2.12174 A49 1.94668 0.00001 -0.00002 0.00004 0.00002 1.94671 A50 2.10370 -0.00001 0.00005 -0.00006 -0.00001 2.10369 A51 2.23261 -0.00000 -0.00003 -0.00000 -0.00003 2.23258 A52 2.00368 -0.00002 0.00003 -0.00004 -0.00001 2.00366 A53 2.09151 0.00003 -0.00003 0.00008 0.00005 2.09156 A54 2.18786 -0.00000 -0.00000 -0.00003 -0.00003 2.18782 A55 2.12317 -0.00001 0.00002 -0.00005 -0.00003 2.12314 A56 2.07997 0.00001 -0.00000 0.00003 0.00002 2.07999 A57 2.08004 0.00000 -0.00002 0.00002 0.00001 2.08005 A58 2.10584 0.00000 0.00001 -0.00001 0.00000 2.10584 A59 2.10396 0.00000 -0.00002 0.00003 0.00001 2.10398 A60 2.07329 -0.00001 0.00001 -0.00003 -0.00002 2.07327 A61 2.08921 -0.00001 0.00002 -0.00005 -0.00003 2.08919 A62 2.10362 0.00000 0.00000 -0.00001 -0.00001 2.10361 A63 2.09034 0.00001 -0.00003 0.00006 0.00004 2.09037 A64 2.09620 0.00001 -0.00004 0.00008 0.00003 2.09624 A65 2.09195 -0.00003 0.00002 -0.00005 -0.00004 2.09191 A66 2.09503 0.00002 0.00003 -0.00002 0.00000 2.09503 A67 2.08974 -0.00001 0.00003 -0.00005 -0.00002 2.08972 A68 2.09004 0.00001 -0.00003 0.00006 0.00003 2.09007 A69 2.10340 -0.00000 0.00000 -0.00001 -0.00001 2.10339 A70 2.10531 -0.00000 -0.00001 0.00001 -0.00000 2.10531 A71 2.07516 0.00000 -0.00002 0.00004 0.00002 2.07518 A72 2.10272 -0.00000 0.00002 -0.00004 -0.00002 2.10270 A73 3.13907 0.00011 0.00019 0.00109 0.00128 3.14035 A74 3.14119 -0.00001 -0.00004 -0.00029 -0.00033 3.14087 D1 -0.00477 -0.00004 0.00014 -0.00130 -0.00116 -0.00594 D2 3.08266 -0.00002 -0.00009 -0.00056 -0.00065 3.08201 D3 -0.00312 0.00004 -0.00009 0.00121 0.00112 -0.00201 D4 3.11902 0.00001 -0.00004 0.00032 0.00028 3.11930 D5 -2.89048 0.00002 0.00047 0.00092 0.00139 -2.88910 D6 -0.83485 0.00002 0.00039 0.00098 0.00137 -0.83348 D7 1.25858 0.00003 0.00037 0.00102 0.00140 1.25997 D8 0.00452 -0.00001 0.00004 -0.00033 -0.00029 0.00423 D9 3.13752 0.00001 -0.00006 0.00021 0.00016 3.13768 D10 -0.01287 0.00000 -0.00003 0.00013 0.00010 -0.01277 D11 3.12760 0.00001 -0.00004 0.00012 0.00008 3.12768 D12 -0.01328 -0.00001 0.00003 -0.00028 -0.00026 -0.01354 D13 -3.01400 -0.00001 -0.00016 -0.00030 -0.00046 -3.01446 D14 0.00542 0.00002 -0.00004 0.00038 0.00034 0.00576 D15 -3.12774 -0.00000 0.00006 -0.00015 -0.00009 -3.12783 D16 0.01737 0.00001 -0.00000 0.00010 0.00010 0.01747 D17 -3.12316 0.00001 0.00001 0.00012 0.00012 -3.12304 D18 3.00270 0.00000 0.00019 0.00012 0.00031 3.00300 D19 -0.13783 0.00000 0.00020 0.00013 0.00033 -0.13751 D20 1.73098 -0.00001 0.00005 0.00026 0.00030 1.73129 D21 -0.37693 0.00000 0.00023 0.00021 0.00044 -0.37649 D22 -2.46648 0.00001 0.00017 0.00035 0.00052 -2.46597 D23 -1.23965 -0.00001 -0.00015 0.00020 0.00006 -1.23960 D24 2.93562 -0.00000 0.00003 0.00016 0.00019 2.93581 D25 0.84607 0.00001 -0.00003 0.00030 0.00027 0.84633 D26 0.01164 0.00003 -0.00015 0.00102 0.00087 0.01251 D27 -3.07835 0.00001 0.00007 0.00030 0.00037 -3.07798 D28 -0.01441 0.00000 0.00008 -0.00008 -0.00000 -0.01441 D29 -3.13895 -0.00001 0.00003 -0.00024 -0.00021 -3.13916 D30 1.20620 -0.00000 0.00114 0.00003 0.00117 1.20738 D31 -0.87977 0.00002 0.00123 -0.00009 0.00114 -0.87863 D32 -2.94433 0.00003 0.00111 0.00018 0.00129 -2.94304 D33 -2.99706 -0.00001 0.00098 0.00007 0.00105 -2.99600 D34 1.20016 0.00001 0.00106 -0.00005 0.00101 1.20117 D35 -0.86440 0.00002 0.00094 0.00022 0.00116 -0.86324 D36 -0.89832 -0.00002 0.00102 -0.00003 0.00099 -0.89733 D37 -2.98429 -0.00000 0.00110 -0.00015 0.00095 -2.98334 D38 1.23433 0.00001 0.00098 0.00012 0.00110 1.23543 D39 -0.09201 0.00002 -0.00023 0.00074 0.00051 -0.09150 D40 -3.11776 0.00001 -0.00019 0.00066 0.00047 -3.11730 D41 1.91906 0.00001 -0.00025 0.00081 0.00056 1.91961 D42 -1.10670 0.00001 -0.00021 0.00073 0.00052 -1.10618 D43 -2.24001 -0.00002 -0.00012 0.00052 0.00040 -2.23961 D44 1.01742 -0.00002 -0.00008 0.00043 0.00036 1.01778 D45 0.12939 0.00000 -0.00004 -0.00018 -0.00022 0.12917 D46 -3.00493 0.00001 -0.00012 0.00015 0.00003 -3.00490 D47 -1.92748 -0.00000 -0.00009 -0.00021 -0.00030 -1.92779 D48 1.22138 -0.00000 -0.00017 0.00012 -0.00005 1.22133 D49 2.26963 0.00000 -0.00013 -0.00003 -0.00016 2.26947 D50 -0.86469 0.00000 -0.00021 0.00031 0.00010 -0.86460 D51 -3.05581 0.00000 -0.00004 0.00007 0.00003 -3.05578 D52 0.00428 0.00000 -0.00017 0.00012 -0.00005 0.00423 D53 -0.02748 0.00000 -0.00007 0.00014 0.00007 -0.02742 D54 3.03261 0.00001 -0.00021 0.00019 -0.00001 3.03259 D55 0.02758 0.00000 -0.00010 0.00017 0.00007 0.02765 D56 3.10776 0.00000 -0.00001 0.00014 0.00013 3.10790 D57 -2.99865 -0.00000 -0.00006 0.00008 0.00002 -2.99863 D58 0.08153 0.00000 0.00003 0.00005 0.00009 0.08162 D59 3.14032 0.00001 -0.00016 0.00035 0.00020 3.14052 D60 -0.06237 -0.00000 0.00007 -0.00022 -0.00015 -0.06251 D61 0.07740 0.00000 -0.00003 0.00031 0.00027 0.07767 D62 -3.12529 -0.00001 0.00020 -0.00027 -0.00007 -3.12536 D63 -3.10695 -0.00001 0.00020 -0.00049 -0.00028 -3.10724 D64 0.10022 -0.00000 0.00008 -0.00008 -0.00000 0.10022 D65 0.09644 0.00000 -0.00003 0.00010 0.00007 0.09650 D66 -2.97958 0.00001 -0.00015 0.00050 0.00035 -2.97923 D67 -0.04156 0.00000 -0.00001 0.00010 0.00009 -0.04147 D68 3.03132 -0.00001 0.00011 -0.00032 -0.00021 3.03111 D69 3.03177 -0.00000 0.00010 -0.00021 -0.00011 3.03166 D70 -0.04682 -0.00000 0.00001 -0.00018 -0.00017 -0.04698 D71 0.07594 -0.00001 0.00013 -0.00032 -0.00019 0.07575 D72 -3.12433 0.00001 -0.00012 0.00049 0.00037 -3.12396 D73 -3.07279 -0.00001 0.00021 -0.00065 -0.00044 -3.07323 D74 0.01013 0.00001 -0.00004 0.00017 0.00012 0.01025 D75 0.01065 -0.00003 0.00003 -0.00094 -0.00090 0.00975 D76 3.13411 -0.00002 0.00008 -0.00077 -0.00068 3.13343 D77 -3.10971 -0.00000 -0.00002 0.00004 0.00002 -3.10969 D78 0.01375 0.00001 0.00003 0.00021 0.00024 0.01399 D79 -2.97216 0.00001 0.00008 0.00042 0.00050 -2.97166 D80 0.16763 0.00001 0.00010 0.00034 0.00044 0.16806 D81 0.18841 0.00000 0.00002 0.00024 0.00027 0.18868 D82 -2.95499 -0.00000 0.00004 0.00017 0.00021 -2.95478 D83 -3.13629 -0.00000 0.00001 -0.00003 -0.00002 -3.13631 D84 0.02036 -0.00000 0.00002 -0.00001 0.00002 0.02038 D85 0.00711 0.00000 -0.00000 0.00004 0.00004 0.00715 D86 -3.11942 0.00000 0.00000 0.00007 0.00008 -3.11935 D87 3.13668 0.00000 -0.00001 0.00004 0.00002 3.13670 D88 -0.00350 0.00000 -0.00002 0.00006 0.00003 -0.00347 D89 -0.00668 -0.00000 0.00001 -0.00004 -0.00003 -0.00671 D90 3.13633 -0.00000 -0.00001 -0.00002 -0.00002 3.13631 D91 -0.00247 -0.00000 0.00000 -0.00002 -0.00002 -0.00249 D92 -3.13883 0.00000 -0.00000 0.00001 0.00001 -3.13882 D93 3.12432 -0.00000 -0.00001 -0.00005 -0.00006 3.12427 D94 -0.01204 -0.00000 -0.00001 -0.00002 -0.00003 -0.01207 D95 -0.00268 0.00000 0.00000 -0.00001 -0.00001 -0.00269 D96 3.14144 0.00000 -0.00001 0.00004 0.00003 3.14147 D97 3.13372 -0.00000 0.00000 -0.00004 -0.00003 3.13369 D98 -0.00535 0.00000 -0.00001 0.00001 0.00000 -0.00535 D99 0.00310 0.00000 0.00000 0.00001 0.00001 0.00312 D100 -3.14006 0.00000 -0.00000 0.00002 0.00001 -3.14005 D101 -3.14102 -0.00000 0.00001 -0.00003 -0.00002 -3.14104 D102 -0.00100 -0.00000 0.00000 -0.00003 -0.00002 -0.00102 D103 0.00162 0.00000 -0.00000 0.00001 0.00001 0.00163 D104 -3.14141 -0.00000 0.00001 -0.00001 -0.00000 -3.14142 D105 -3.13839 0.00000 0.00000 0.00001 0.00001 -3.13838 D106 0.00177 -0.00000 0.00001 -0.00002 -0.00000 0.00176 Item Value Threshold Converged? Maximum Force 0.000138 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.008304 0.000006 NO RMS Displacement 0.001468 0.000004 NO Predicted change in Energy=-4.412095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192529 5.320846 7.768189 2 9 0 -0.081527 7.407317 1.297881 3 9 0 3.021013 10.139511 4.855146 4 8 0 2.704246 5.902837 5.080375 5 1 0 1.751265 5.744262 5.048346 6 7 0 4.791644 6.209716 1.520475 7 7 0 4.789552 8.215002 2.571884 8 7 0 4.680996 7.207105 3.465639 9 7 0 1.889300 7.702328 8.786256 10 7 0 -0.110534 9.177919 15.968594 11 6 0 4.856626 7.564399 1.425447 12 6 0 4.671196 6.023551 2.819795 13 6 0 4.423425 7.484062 4.852311 14 6 0 2.923234 7.295341 5.180769 15 6 0 2.068456 8.089612 4.134434 16 6 0 1.313817 7.388685 3.190091 17 6 0 0.639750 8.093591 2.200822 18 6 0 0.639858 9.494235 2.173524 19 6 0 1.426807 10.144846 3.092855 20 6 0 2.151468 9.479361 4.038160 21 6 0 2.569217 7.821895 6.510397 22 6 0 2.208805 7.097221 7.635746 23 6 0 1.757507 5.480776 9.400189 24 6 0 1.647153 6.822179 9.772243 25 6 0 1.277417 7.306060 11.109978 26 6 0 1.212650 6.442730 12.212492 27 6 0 0.855446 6.920164 13.464229 28 6 0 0.558883 8.280157 13.630231 29 6 0 0.626611 9.153472 12.535423 30 6 0 0.984253 8.665858 11.288233 31 6 0 0.189929 8.776149 14.919799 32 1 0 4.963606 8.087088 0.485120 33 1 0 4.574864 5.080319 3.336351 34 1 0 1.295838 6.305876 3.158125 35 1 0 -0.021105 10.009378 1.477755 36 1 0 2.580497 8.898530 6.639726 37 1 0 1.583177 4.604962 10.010888 38 1 0 1.455047 5.390261 12.104066 39 1 0 0.808457 6.250526 14.316759 40 1 0 0.397235 10.205495 12.670729 41 1 0 1.040603 9.330780 10.433003 42 1 0 4.727051 8.510798 5.046061 43 1 0 4.998739 6.800800 5.482461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168652 0.000000 3 F 5.691374 5.453878 0.000000 4 O 2.797303 4.932672 4.254466 0.000000 5 H 2.787748 4.493425 4.579061 0.966615 0.000000 6 N 6.824912 5.023106 5.449629 4.138152 4.680431 7 N 6.490165 5.099300 3.470555 3.998392 4.633423 8 N 5.316237 5.236496 3.644897 2.866362 3.637059 9 N 2.607656 7.748997 4.761750 4.199507 4.221972 10 N 9.350281 14.777202 11.586197 11.713345 11.597762 11 C 7.236111 4.942297 4.665137 4.555439 5.107011 12 C 5.578905 5.178746 4.879229 2.998948 3.683808 13 C 4.261307 5.738855 3.003028 2.346884 3.194648 14 C 3.335761 4.911003 2.864419 1.413189 1.948562 15 C 4.570080 3.624085 2.372525 2.465972 2.537028 16 C 5.099712 2.351126 3.640600 2.777447 2.519643 17 C 6.410523 1.344067 4.111160 4.165738 3.855283 18 C 7.150401 2.375369 3.643813 5.060595 4.854083 19 C 6.761364 3.604312 2.376382 4.855587 4.826423 20 C 5.586416 4.097410 1.363588 3.766073 3.889936 21 C 2.824744 5.862478 2.883630 2.397077 2.668932 22 C 1.781380 6.746133 4.200827 2.863902 2.955415 23 C 1.696540 8.528834 6.630059 4.442436 4.359817 24 C 2.562746 8.668652 6.088516 4.896555 4.846436 25 C 3.993252 9.906272 7.084596 6.353029 6.277509 26 C 4.687283 11.033316 8.430120 7.306397 7.218237 27 C 6.065516 12.212095 9.442997 8.645347 8.544725 28 C 6.766821 12.379776 9.301689 9.129856 9.027807 29 C 6.314083 11.394423 8.105066 8.394101 8.303246 30 C 5.003973 10.125559 6.906856 7.009291 6.932548 31 C 8.191157 13.693212 10.543768 10.554240 10.443931 32 H 8.268860 5.155195 5.204155 5.567049 6.052355 33 H 5.037317 5.590371 5.506052 2.686516 3.368154 34 H 4.798648 2.563360 4.533528 2.416837 2.023798 35 H 8.151813 2.608970 4.547327 6.104923 5.837947 36 H 3.771441 6.151861 2.217840 3.379507 3.628983 37 H 2.431769 9.302738 7.699369 5.220271 5.094417 38 H 4.398696 11.099694 8.806502 7.152304 7.070802 39 H 6.757495 13.100436 10.466219 9.435343 9.329988 40 H 7.149670 11.721804 8.244508 9.024890 8.935139 41 H 4.950529 9.402624 5.973990 6.570321 6.508661 42 H 4.899956 6.195881 2.366372 3.300663 4.063130 43 H 3.910196 6.609665 3.930892 2.496540 3.442502 6 7 8 9 10 6 N 0.000000 7 N 2.264208 0.000000 8 N 2.188765 1.351458 0.000000 9 N 7.965116 6.876970 6.028912 0.000000 10 N 15.543157 14.297198 13.533910 7.600176 0.000000 11 C 1.359566 1.319887 2.078674 7.937604 15.452483 12 C 1.318104 2.208602 1.348336 6.793813 14.342450 13 C 3.586179 2.422534 1.437326 4.684587 12.124259 14 C 4.250563 3.336944 2.457474 3.772824 11.363319 15 C 4.216936 3.140327 2.837511 4.671353 12.082207 16 C 4.033965 3.625702 3.383311 5.634414 12.981535 17 C 4.609781 4.168127 4.326348 6.714344 13.830771 18 C 5.334029 4.360629 4.819888 6.964213 13.819084 19 C 5.411077 3.912003 4.399890 6.212456 13.003192 20 C 4.898965 3.272317 3.448107 5.076514 12.146718 21 C 5.695404 4.538315 3.756078 2.378260 9.923575 22 C 6.697408 5.792442 4.849082 1.338623 8.896347 23 C 8.475095 7.955818 6.837096 2.308588 7.765461 24 C 8.851814 7.978708 7.008967 1.343677 6.858115 25 C 10.271822 9.276870 8.368396 2.435387 5.388544 26 C 11.277532 10.434390 9.440399 3.712619 4.831187 27 C 12.595700 11.653196 10.709294 4.854283 3.507480 28 C 12.994199 11.840179 11.020989 5.056480 2.592688 29 C 12.138464 10.838954 10.123604 4.213841 3.511501 30 C 10.767449 9.521466 8.774215 2.829733 4.833895 31 C 14.398064 13.188723 12.402797 6.454557 1.162612 32 H 2.150827 2.097914 3.120534 8.860489 16.330179 33 H 2.149404 3.233687 2.133353 6.617299 14.082501 34 H 3.861581 4.024237 3.516543 5.829077 13.203583 35 H 6.132031 5.249698 5.823587 7.898501 14.514948 36 H 6.190769 4.679153 4.165074 2.552694 9.713263 37 H 9.217192 8.868597 7.694668 3.344714 7.699016 38 H 11.127299 10.486208 9.398408 4.067197 5.633114 39 H 13.401953 12.555890 11.561073 5.819142 3.484642 40 H 12.633497 11.191121 10.586531 4.856051 3.491368 41 H 10.160930 8.780476 8.142887 2.466559 5.656081 42 H 4.210570 2.492579 2.049260 4.763981 11.964489 43 H 4.011185 3.242712 2.081734 4.625627 11.904383 11 12 13 14 15 11 C 0.000000 12 C 2.086337 0.000000 13 C 3.455071 2.515075 0.000000 14 C 4.232355 3.201096 1.547279 0.000000 15 C 3.922799 3.573673 2.535334 1.567268 0.000000 16 C 3.961861 3.643172 3.527285 2.561588 1.397341 17 C 4.320102 4.573920 4.660270 3.838175 2.404178 18 C 4.697341 5.358637 5.052927 4.369492 2.803395 19 C 4.604629 5.252208 4.376663 3.836451 2.391775 20 C 4.220335 4.447029 3.131430 2.582852 1.395551 21 C 5.581689 4.612255 2.510272 1.473261 2.442874 22 C 6.767350 5.514482 3.577946 2.564483 3.641939 23 C 8.805824 7.217047 5.639456 4.738679 5.884802 24 C 8.973327 7.623593 5.687838 4.788935 5.793856 25 C 10.328001 9.049292 7.006243 6.153401 7.063845 26 C 11.441024 10.017984 8.097266 7.286850 8.288525 27 C 12.702627 11.343184 9.338821 8.545889 9.480721 28 C 12.959153 11.784265 9.623946 8.829125 9.616927 29 C 11.993738 10.979458 8.731148 7.925786 8.589955 30 C 10.652841 9.606756 7.392269 6.552792 7.258401 31 C 14.329826 13.193507 10.997558 10.223134 10.969243 32 H 1.081140 3.129600 4.441598 5.180646 4.658261 33 H 3.146680 1.079720 2.845882 3.322059 3.996856 34 H 4.155149 3.404000 3.747025 2.778227 2.175278 35 H 5.456456 6.301236 6.125251 5.454121 3.887121 36 H 5.843746 5.218083 2.931204 2.194593 2.681980 37 H 9.653162 7.953620 6.554933 5.688932 6.849160 38 H 11.416239 9.845930 8.110685 7.329185 8.436693 39 H 13.575708 12.130641 10.206144 9.435584 10.423511 40 H 12.382161 11.523727 9.205654 8.423133 8.951998 41 H 9.940733 9.059795 6.782180 5.939131 6.501457 42 H 3.744503 3.338528 1.088078 2.179274 2.841933 43 H 4.130695 2.793061 1.093124 2.154834 3.473438 16 17 18 19 20 16 C 0.000000 17 C 1.389213 0.000000 18 C 2.433304 1.400910 0.000000 19 C 2.760189 2.371250 1.373954 0.000000 20 C 2.406617 2.753445 2.400427 1.364406 0.000000 21 C 3.576050 4.729598 5.032655 4.287283 3.005605 22 C 4.544205 5.743961 6.167912 5.526065 4.315148 23 C 6.511705 7.739966 8.341564 7.851457 6.700392 24 C 6.614889 7.743240 8.117576 7.463437 6.339925 25 C 7.920401 8.966598 9.222515 8.506191 7.449685 26 C 9.072419 10.163026 10.508123 9.844761 8.770531 27 C 10.295024 11.326421 11.582415 10.876141 9.852915 28 C 10.505293 11.431218 11.521141 10.736231 9.797053 29 C 9.535301 10.388817 10.367509 9.528129 8.639148 30 C 8.204857 9.111927 9.158752 8.339513 7.388351 31 C 11.864831 12.745219 12.774412 11.969954 11.079359 32 H 4.596259 4.651817 4.850316 4.852174 4.740321 33 H 3.998046 5.084717 6.026532 5.968164 5.071189 34 H 1.083430 2.131386 3.400792 3.841758 3.402584 35 H 3.403254 2.151695 1.089192 2.173326 3.399509 36 H 3.972919 4.911037 4.905904 3.932505 2.699921 37 H 7.371902 8.605680 9.285425 8.864195 7.730214 38 H 9.136333 10.297910 10.776029 10.188660 9.069982 39 H 11.196139 12.256480 12.570133 11.896391 10.857194 40 H 9.932625 10.683534 10.524071 9.633243 8.838883 41 H 7.503742 8.334274 8.270810 7.395243 6.492311 42 H 4.043999 4.997546 5.091537 4.168541 2.930462 43 H 4.379408 5.607249 6.099467 5.445324 4.167451 21 22 23 24 25 21 C 0.000000 22 C 1.386167 0.000000 23 C 3.806654 2.435123 0.000000 24 C 3.534016 2.226144 1.396411 0.000000 25 C 4.805307 3.602969 2.546670 1.469823 0.000000 26 C 6.021317 4.729407 3.021800 2.507507 1.401811 27 C 7.218443 5.986163 4.404767 3.777190 2.422700 28 C 7.412388 6.328936 5.212149 4.265455 2.795860 29 C 6.468985 5.544217 4.959568 3.756541 2.422473 30 C 5.104126 4.159424 3.782510 2.477260 1.402416 31 C 8.791454 7.742874 6.616863 5.695511 4.225936 32 H 6.489020 7.726592 9.826006 9.942309 11.273225 33 H 4.649024 5.305744 6.698358 7.281914 8.732488 34 H 3.893268 4.637761 6.313263 6.643534 8.014528 35 H 6.068141 7.167566 9.297132 9.041009 10.088300 36 H 1.084434 2.091633 4.469733 3.872342 4.921091 37 H 4.855345 3.499152 1.081847 2.230940 2.932135 38 H 6.200270 4.842287 2.722246 2.743117 2.165653 39 H 8.155291 6.878503 5.066150 4.656483 3.408449 40 H 6.953326 6.188231 5.905061 4.627132 3.408429 41 H 4.472162 3.765385 4.050085 2.664130 2.147991 42 H 2.697242 3.878947 6.079281 5.888463 7.079722 43 H 2.828756 3.536698 5.253250 5.443878 6.765535 26 27 28 29 30 26 C 0.000000 27 C 1.386500 0.000000 28 C 2.411127 1.401816 0.000000 29 C 2.792105 2.429550 1.402095 0.000000 30 C 2.418413 2.792669 2.411361 1.386059 0.000000 31 C 3.717569 2.450771 1.430077 2.453225 3.719057 32 H 12.421950 13.663673 13.864805 12.851323 11.527249 33 H 9.588875 10.944999 11.503523 10.807507 9.432974 34 H 9.055783 10.333783 10.682036 9.822952 8.471438 35 H 11.378827 12.409156 12.288583 11.109642 9.952953 36 H 6.241610 7.311880 7.303183 6.216262 4.920442 37 H 2.891667 4.220819 5.258886 5.289352 4.298976 38 H 1.085451 2.133113 3.388775 3.877388 3.408338 39 H 2.151338 1.085095 2.157084 3.410766 3.877719 40 H 3.877278 3.410719 2.157244 1.085207 2.150900 41 H 3.396619 3.877330 3.399726 2.150117 1.084765 42 H 8.245342 9.401330 9.545408 8.562546 7.279924 43 H 7.730201 8.993873 9.396115 8.625244 7.300789 31 32 33 34 35 31 C 0.000000 32 H 15.219158 0.000000 33 H 12.925289 4.161886 0.000000 34 H 12.069062 4.875469 3.505106 0.000000 35 H 13.500145 5.433955 6.990917 4.274799 0.000000 36 H 8.619130 6.649573 5.428491 4.527002 5.886277 37 H 6.590702 10.690779 7.329775 7.066543 10.227208 38 H 4.581825 12.433132 9.311398 8.994084 11.680485 39 H 2.669271 14.558587 11.667244 11.169410 13.403625 40 H 2.672886 13.184402 11.438996 10.320085 11.202506 41 H 4.600283 10.765551 8.995548 7.882831 9.043460 42 H 10.869526 4.586684 3.835942 4.494352 6.125645 43 H 10.774507 5.160348 2.783076 4.399882 7.178542 36 37 38 39 40 36 H 0.000000 37 H 5.549244 0.000000 38 H 6.590418 2.239309 0.000000 39 H 8.311973 4.674248 2.460518 0.000000 40 H 6.545823 6.312462 4.962515 4.303522 0.000000 41 H 4.116681 4.775554 4.300222 4.962401 2.487261 42 H 2.701444 7.056133 8.382076 10.315525 8.930558 43 H 3.404060 6.082304 7.641533 9.793165 9.188960 41 42 43 41 H 0.000000 42 H 6.578861 0.000000 43 H 6.824624 1.785595 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3411262 0.0578657 0.0550253 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7015542416 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6565852042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000757 0.000001 0.000197 Rot= 1.000000 0.000005 0.000004 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2313 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459050 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016860 0.000016525 0.000018406 2 9 -0.000008362 -0.000016491 -0.000013966 3 9 -0.000023399 -0.000016702 -0.000012648 4 8 -0.000061299 0.000007266 0.000008460 5 1 0.000064820 0.000004636 -0.000007693 6 7 0.000016122 0.000000280 -0.000043759 7 7 0.000018752 -0.000026115 -0.000005682 8 7 0.000014874 -0.000007599 -0.000011990 9 7 0.000020177 0.000020156 0.000000409 10 7 0.000003581 0.000004274 0.000015023 11 6 -0.000018792 0.000023471 -0.000028774 12 6 -0.000012401 0.000017068 0.000048641 13 6 -0.000007637 -0.000014302 0.000021810 14 6 -0.000001565 0.000012375 0.000043516 15 6 -0.000022415 -0.000006905 -0.000015662 16 6 0.000006432 0.000008145 -0.000000304 17 6 0.000004925 0.000002621 0.000011222 18 6 -0.000006924 0.000010062 -0.000009217 19 6 0.000003081 -0.000001714 0.000004955 20 6 0.000023889 0.000021301 0.000037619 21 6 0.000004928 -0.000025425 -0.000050048 22 6 -0.000020400 -0.000015267 -0.000015194 23 6 -0.000017500 -0.000001564 -0.000025420 24 6 -0.000001379 -0.000008867 0.000041073 25 6 -0.000005950 0.000013512 0.000000806 26 6 0.000010859 -0.000016269 -0.000020690 27 6 -0.000008194 0.000010117 0.000033613 28 6 0.000011451 -0.000014361 -0.000009449 29 6 -0.000009098 0.000021837 0.000020302 30 6 0.000008079 -0.000026404 -0.000018712 31 6 -0.000009594 -0.000003528 -0.000014308 32 1 0.000000948 -0.000000813 -0.000002470 33 1 0.000000673 0.000009786 0.000008701 34 1 -0.000004637 0.000003800 0.000003754 35 1 -0.000001185 -0.000007484 0.000005264 36 1 0.000003858 0.000010470 -0.000008214 37 1 -0.000000454 -0.000003528 -0.000002650 38 1 0.000000346 0.000007930 0.000000322 39 1 0.000001528 0.000004360 -0.000005033 40 1 0.000002233 -0.000008409 -0.000001029 41 1 -0.000000391 -0.000000509 0.000000850 42 1 0.000004287 -0.000016725 -0.000007751 43 1 -0.000001127 0.000008990 0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064820 RMS 0.000017506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064243 RMS 0.000011332 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 DE= -3.77D-07 DEPred=-4.41D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 5.38D-03 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00538 0.00621 0.00914 0.01155 0.01190 Eigenvalues --- 0.01321 0.01539 0.01582 0.01686 0.01721 Eigenvalues --- 0.01790 0.01829 0.01837 0.02026 0.02062 Eigenvalues --- 0.02065 0.02112 0.02125 0.02132 0.02161 Eigenvalues --- 0.02167 0.02167 0.02182 0.02197 0.02199 Eigenvalues --- 0.02205 0.02218 0.02251 0.02256 0.02330 Eigenvalues --- 0.02408 0.02450 0.02501 0.02522 0.02987 Eigenvalues --- 0.03281 0.05257 0.05500 0.06087 0.07250 Eigenvalues --- 0.07892 0.08153 0.09236 0.12658 0.14066 Eigenvalues --- 0.15634 0.15972 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16024 0.16134 Eigenvalues --- 0.16445 0.17209 0.20578 0.22032 0.22187 Eigenvalues --- 0.22953 0.23270 0.23448 0.23597 0.23704 Eigenvalues --- 0.23741 0.24031 0.24678 0.24932 0.24978 Eigenvalues --- 0.24990 0.25004 0.25323 0.25902 0.25977 Eigenvalues --- 0.27022 0.27711 0.29283 0.31228 0.33762 Eigenvalues --- 0.34392 0.34594 0.34886 0.35101 0.35242 Eigenvalues --- 0.35291 0.35309 0.35380 0.35519 0.35637 Eigenvalues --- 0.35746 0.35780 0.35940 0.36205 0.36815 Eigenvalues --- 0.40363 0.40973 0.41537 0.41670 0.42301 Eigenvalues --- 0.42514 0.43856 0.44464 0.45341 0.45483 Eigenvalues --- 0.45829 0.46514 0.46673 0.46713 0.47991 Eigenvalues --- 0.48550 0.49104 0.51488 0.51658 0.52241 Eigenvalues --- 0.53156 0.53941 0.54305 0.55847 0.56353 Eigenvalues --- 0.60122 0.68188 1.26160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.37810925D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03252 0.12875 -0.02909 -0.09375 -0.03140 RFO-DIIS coefs: -0.00702 Iteration 1 RMS(Cart)= 0.00049374 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36632 -0.00002 0.00004 -0.00007 -0.00002 3.36629 R2 3.20600 -0.00001 0.00004 -0.00008 -0.00004 3.20596 R3 2.53992 0.00002 -0.00006 0.00008 0.00002 2.53994 R4 2.57681 -0.00003 0.00002 -0.00005 -0.00003 2.57678 R5 1.82664 -0.00006 0.00006 -0.00019 -0.00013 1.82651 R6 2.67054 -0.00001 0.00009 -0.00008 0.00001 2.67055 R7 2.56921 0.00001 -0.00002 0.00003 0.00001 2.56922 R8 2.49086 0.00005 -0.00003 0.00008 0.00006 2.49091 R9 2.55388 0.00001 0.00002 -0.00003 -0.00001 2.55388 R10 2.49422 0.00001 -0.00000 0.00002 0.00001 2.49424 R11 2.54799 -0.00003 0.00002 -0.00005 -0.00004 2.54795 R12 2.71615 0.00003 -0.00003 0.00011 0.00007 2.71623 R13 2.52963 0.00003 -0.00002 0.00007 0.00005 2.52968 R14 2.53918 0.00003 -0.00004 0.00009 0.00005 2.53923 R15 2.19702 0.00001 -0.00001 0.00002 0.00001 2.19703 R16 2.04306 0.00000 0.00001 -0.00002 -0.00001 2.04305 R17 2.04038 -0.00000 0.00001 -0.00003 -0.00002 2.04035 R18 2.92393 0.00002 -0.00005 0.00009 0.00004 2.92397 R19 2.05617 -0.00002 0.00002 -0.00006 -0.00004 2.05613 R20 2.06571 -0.00000 0.00001 -0.00002 -0.00001 2.06569 R21 2.96171 0.00000 -0.00005 0.00003 -0.00002 2.96169 R22 2.78406 -0.00004 0.00005 -0.00014 -0.00009 2.78397 R23 2.64059 -0.00001 0.00002 -0.00004 -0.00002 2.64057 R24 2.63721 -0.00000 0.00002 -0.00003 -0.00001 2.63720 R25 2.62523 -0.00001 0.00001 -0.00002 -0.00001 2.62522 R26 2.04739 -0.00000 0.00002 -0.00002 -0.00001 2.04738 R27 2.64734 0.00001 0.00001 0.00002 0.00003 2.64737 R28 2.59640 0.00001 -0.00004 0.00007 0.00004 2.59643 R29 2.05827 -0.00001 0.00001 -0.00003 -0.00002 2.05826 R30 2.57835 0.00000 -0.00002 0.00003 0.00001 2.57836 R31 2.61948 0.00001 -0.00003 0.00006 0.00003 2.61951 R32 2.04928 0.00001 -0.00001 0.00003 0.00002 2.04930 R33 2.63883 0.00001 -0.00001 0.00003 0.00002 2.63885 R34 2.04440 0.00000 -0.00000 -0.00000 -0.00000 2.04439 R35 2.77756 -0.00000 -0.00000 0.00001 0.00001 2.77757 R36 2.64904 0.00000 -0.00001 0.00001 0.00001 2.64905 R37 2.65018 -0.00002 0.00002 -0.00004 -0.00002 2.65016 R38 2.62011 0.00002 -0.00002 0.00006 0.00004 2.62015 R39 2.05121 -0.00001 0.00001 -0.00004 -0.00003 2.05118 R40 2.64905 -0.00001 0.00001 -0.00002 -0.00001 2.64904 R41 2.05053 -0.00001 0.00001 -0.00003 -0.00002 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70245 0.00000 -0.00001 0.00001 -0.00000 2.70245 R44 2.61927 0.00002 -0.00002 0.00005 0.00003 2.61930 R45 2.05074 -0.00001 0.00001 -0.00004 -0.00002 2.05072 R46 2.04991 -0.00000 0.00000 -0.00001 -0.00001 2.04990 A1 1.55065 0.00001 -0.00003 0.00006 0.00003 1.55069 A2 1.89313 0.00001 -0.00008 0.00014 0.00007 1.89319 A3 1.78646 -0.00000 0.00007 -0.00012 -0.00005 1.78641 A4 1.78328 0.00003 0.00005 -0.00002 0.00003 1.78331 A5 1.91607 -0.00001 -0.00003 -0.00001 -0.00003 1.91604 A6 2.10448 0.00003 -0.00003 0.00009 0.00006 2.10454 A7 2.25229 -0.00002 0.00009 -0.00010 -0.00002 2.25227 A8 1.95799 -0.00000 -0.00002 0.00004 0.00002 1.95801 A9 2.01309 -0.00002 -0.00007 0.00006 -0.00000 2.01309 A10 2.14987 0.00001 0.00004 -0.00004 -0.00001 2.14986 A11 2.12020 0.00001 0.00003 -0.00002 0.00001 2.12021 A12 1.92573 0.00001 -0.00003 0.00008 0.00005 1.92578 A13 2.21822 0.00001 -0.00001 0.00005 0.00004 2.21826 A14 2.13924 -0.00002 0.00003 -0.00012 -0.00009 2.13915 A15 1.93376 0.00002 -0.00005 0.00015 0.00010 1.93385 A16 1.87928 -0.00001 0.00002 -0.00011 -0.00008 1.87919 A17 1.91920 -0.00000 -0.00000 0.00006 0.00006 1.91925 A18 1.92607 0.00001 -0.00003 0.00004 0.00001 1.92608 A19 1.88775 -0.00001 0.00004 -0.00005 -0.00000 1.88775 A20 1.91804 -0.00000 0.00002 -0.00010 -0.00008 1.91796 A21 1.82900 -0.00002 0.00004 -0.00007 -0.00003 1.82897 A22 1.94704 0.00000 0.00004 -0.00008 -0.00005 1.94699 A23 1.95957 0.00001 -0.00015 0.00017 0.00002 1.95959 A24 1.90208 0.00003 -0.00003 0.00012 0.00009 1.90218 A25 1.96165 0.00001 0.00006 -0.00004 0.00002 1.96167 A26 1.86538 -0.00002 0.00004 -0.00010 -0.00006 1.86533 A27 2.08462 0.00000 0.00003 -0.00004 -0.00001 2.08461 A28 2.11565 -0.00001 0.00001 0.00000 0.00001 2.11566 A29 2.07720 0.00001 -0.00004 0.00007 0.00002 2.07722 A30 2.08147 0.00001 0.00002 -0.00000 0.00002 2.08150 A31 2.12967 -0.00000 0.00005 -0.00006 -0.00001 2.12965 A32 2.06924 -0.00000 -0.00008 0.00008 -0.00000 2.06924 A33 2.07110 -0.00000 0.00001 -0.00003 -0.00002 2.07108 A34 2.09145 0.00001 0.00000 0.00005 0.00005 2.09150 A35 2.11900 -0.00001 -0.00001 -0.00002 -0.00003 2.11897 A36 2.04930 -0.00000 -0.00002 0.00002 0.00000 2.04930 A37 2.07747 -0.00000 0.00002 -0.00005 -0.00003 2.07744 A38 2.15440 0.00001 -0.00000 0.00002 0.00002 2.15442 A39 2.13746 0.00000 0.00003 -0.00003 0.00001 2.13747 A40 2.06998 0.00000 -0.00000 0.00000 -0.00000 2.06998 A41 2.11491 0.00001 -0.00001 0.00003 0.00003 2.11494 A42 2.09662 -0.00001 0.00001 -0.00003 -0.00002 2.09659 A43 2.22474 0.00001 -0.00007 0.00015 0.00008 2.22483 A44 2.04876 -0.00001 0.00010 -0.00018 -0.00008 2.04868 A45 2.00966 0.00001 -0.00003 0.00002 -0.00000 2.00966 A46 1.96566 -0.00001 0.00002 -0.00005 -0.00003 1.96563 A47 2.19451 -0.00001 -0.00001 0.00001 0.00001 2.19452 A48 2.12174 0.00002 -0.00002 0.00004 0.00002 2.12177 A49 1.94671 0.00001 -0.00000 0.00002 0.00002 1.94673 A50 2.10369 -0.00001 0.00004 -0.00006 -0.00002 2.10367 A51 2.23258 0.00000 -0.00003 0.00004 0.00000 2.23259 A52 2.00366 -0.00001 0.00003 -0.00007 -0.00004 2.00362 A53 2.09156 0.00001 -0.00002 0.00006 0.00005 2.09161 A54 2.18782 0.00000 -0.00001 0.00001 -0.00001 2.18782 A55 2.12314 0.00000 0.00001 -0.00001 -0.00000 2.12314 A56 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07999 A57 2.08005 0.00000 -0.00001 0.00001 0.00001 2.08006 A58 2.10584 -0.00000 0.00001 -0.00001 -0.00000 2.10584 A59 2.10398 -0.00000 -0.00001 0.00001 -0.00000 2.10397 A60 2.07327 0.00000 0.00000 -0.00000 0.00000 2.07327 A61 2.08919 -0.00000 0.00001 -0.00003 -0.00002 2.08917 A62 2.10361 0.00000 -0.00000 0.00001 0.00001 2.10362 A63 2.09037 0.00000 -0.00001 0.00002 0.00001 2.09038 A64 2.09624 0.00001 -0.00002 0.00005 0.00002 2.09626 A65 2.09191 -0.00000 0.00001 -0.00002 -0.00001 2.09190 A66 2.09503 -0.00000 0.00001 -0.00003 -0.00001 2.09502 A67 2.08972 -0.00000 0.00002 -0.00004 -0.00002 2.08970 A68 2.09007 0.00000 -0.00002 0.00003 0.00001 2.09009 A69 2.10339 0.00000 -0.00000 0.00001 0.00000 2.10340 A70 2.10531 0.00000 -0.00001 0.00001 0.00001 2.10531 A71 2.07518 -0.00000 -0.00001 0.00001 0.00000 2.07518 A72 2.10270 -0.00000 0.00001 -0.00002 -0.00001 2.10269 A73 3.14035 -0.00000 -0.00008 -0.00000 -0.00008 3.14026 A74 3.14087 0.00001 0.00002 0.00050 0.00052 3.14139 D1 -0.00594 0.00001 0.00018 0.00023 0.00042 -0.00552 D2 3.08201 0.00001 0.00009 0.00030 0.00039 3.08240 D3 -0.00201 -0.00001 -0.00019 -0.00020 -0.00039 -0.00240 D4 3.11930 -0.00000 -0.00008 -0.00008 -0.00017 3.11913 D5 -2.88910 -0.00000 0.00056 0.00023 0.00079 -2.88831 D6 -0.83348 0.00002 0.00057 0.00029 0.00085 -0.83262 D7 1.25997 -0.00000 0.00054 0.00022 0.00076 1.26074 D8 0.00423 0.00001 0.00003 0.00020 0.00023 0.00446 D9 3.13768 -0.00000 -0.00001 -0.00001 -0.00002 3.13765 D10 -0.01277 -0.00000 0.00002 -0.00015 -0.00012 -0.01289 D11 3.12768 -0.00000 -0.00007 -0.00000 -0.00008 3.12760 D12 -0.01354 0.00001 0.00008 0.00006 0.00014 -0.01340 D13 -3.01446 0.00001 -0.00016 0.00021 0.00005 -3.01441 D14 0.00576 -0.00001 -0.00007 -0.00016 -0.00023 0.00553 D15 -3.12783 0.00000 -0.00003 0.00004 0.00002 -3.12781 D16 0.01747 -0.00000 -0.00007 0.00006 -0.00001 0.01747 D17 -3.12304 -0.00000 0.00002 -0.00007 -0.00005 -3.12309 D18 3.00300 0.00000 0.00018 -0.00008 0.00010 3.00310 D19 -0.13751 -0.00000 0.00027 -0.00022 0.00006 -0.13745 D20 1.73129 0.00001 0.00033 -0.00007 0.00026 1.73155 D21 -0.37649 -0.00001 0.00039 -0.00014 0.00025 -0.37625 D22 -2.46597 0.00000 0.00035 0.00000 0.00036 -2.46561 D23 -1.23960 0.00001 0.00006 0.00010 0.00016 -1.23944 D24 2.93581 -0.00000 0.00011 0.00003 0.00014 2.93595 D25 0.84633 0.00001 0.00008 0.00017 0.00025 0.84658 D26 0.01251 -0.00001 -0.00012 -0.00020 -0.00033 0.01218 D27 -3.07798 -0.00001 -0.00004 -0.00026 -0.00030 -3.07828 D28 -0.01441 0.00000 -0.00003 0.00005 0.00002 -0.01439 D29 -3.13916 0.00000 0.00003 0.00010 0.00013 -3.13903 D30 1.20738 -0.00000 -0.00019 -0.00000 -0.00019 1.20718 D31 -0.87863 -0.00001 -0.00024 0.00008 -0.00017 -0.87880 D32 -2.94304 0.00000 -0.00031 0.00014 -0.00017 -2.94322 D33 -2.99600 -0.00000 -0.00022 -0.00001 -0.00023 -2.99623 D34 1.20117 -0.00000 -0.00027 0.00007 -0.00020 1.20097 D35 -0.86324 0.00001 -0.00034 0.00013 -0.00021 -0.86345 D36 -0.89733 -0.00001 -0.00019 -0.00013 -0.00032 -0.89765 D37 -2.98334 -0.00001 -0.00024 -0.00005 -0.00029 -2.98363 D38 1.23543 0.00000 -0.00031 0.00001 -0.00030 1.23513 D39 -0.09150 -0.00000 -0.00007 0.00003 -0.00004 -0.09154 D40 -3.11730 -0.00001 0.00001 -0.00027 -0.00025 -3.11755 D41 1.91961 -0.00001 -0.00002 -0.00004 -0.00005 1.91956 D42 -1.10618 -0.00001 0.00007 -0.00033 -0.00027 -1.10645 D43 -2.23961 -0.00000 0.00007 -0.00007 -0.00000 -2.23961 D44 1.01778 -0.00001 0.00015 -0.00037 -0.00022 1.01756 D45 0.12917 -0.00001 -0.00023 -0.00009 -0.00032 0.12885 D46 -3.00490 -0.00000 -0.00017 -0.00003 -0.00021 -3.00511 D47 -1.92779 0.00001 -0.00022 -0.00009 -0.00031 -1.92810 D48 1.22133 0.00001 -0.00017 -0.00003 -0.00020 1.22113 D49 2.26947 -0.00001 -0.00025 -0.00016 -0.00040 2.26907 D50 -0.86460 -0.00001 -0.00019 -0.00010 -0.00029 -0.86489 D51 -3.05578 -0.00000 0.00001 -0.00016 -0.00015 -3.05592 D52 0.00423 -0.00000 -0.00014 0.00010 -0.00004 0.00419 D53 -0.02742 0.00000 -0.00006 0.00013 0.00006 -0.02735 D54 3.03259 0.00000 -0.00022 0.00038 0.00017 3.03276 D55 0.02765 -0.00000 -0.00000 0.00018 0.00018 0.02783 D56 3.10790 0.00000 -0.00000 0.00020 0.00019 3.10809 D57 -2.99863 -0.00001 0.00007 -0.00010 -0.00003 -2.99866 D58 0.08162 -0.00000 0.00007 -0.00009 -0.00002 0.08160 D59 3.14052 -0.00000 -0.00005 0.00006 0.00001 3.14053 D60 -0.06251 -0.00000 0.00002 -0.00008 -0.00006 -0.06257 D61 0.07767 -0.00000 0.00009 -0.00018 -0.00009 0.07758 D62 -3.12536 -0.00000 0.00016 -0.00032 -0.00016 -3.12552 D63 -3.10724 -0.00000 0.00008 -0.00015 -0.00006 -3.10730 D64 0.10022 0.00000 0.00004 0.00003 0.00007 0.10029 D65 0.09650 -0.00000 0.00001 -0.00000 0.00001 0.09651 D66 -2.97923 0.00000 -0.00004 0.00018 0.00014 -2.97909 D67 -0.04147 0.00000 -0.00000 0.00004 0.00003 -0.04143 D68 3.03111 -0.00000 0.00005 -0.00015 -0.00011 3.03100 D69 3.03166 0.00001 -0.00004 0.00002 -0.00002 3.03164 D70 -0.04698 -0.00000 -0.00004 0.00001 -0.00003 -0.04701 D71 0.07575 -0.00000 0.00010 -0.00015 -0.00005 0.07570 D72 -3.12396 -0.00000 0.00001 -0.00009 -0.00008 -3.12405 D73 -3.07323 -0.00000 0.00005 -0.00021 -0.00016 -3.07339 D74 0.01025 -0.00001 -0.00005 -0.00015 -0.00019 0.01006 D75 0.00975 0.00001 0.00017 0.00013 0.00030 0.01005 D76 3.13343 0.00001 0.00011 0.00009 0.00019 3.13362 D77 -3.10969 0.00000 0.00005 0.00001 0.00006 -3.10963 D78 0.01399 -0.00000 -0.00001 -0.00004 -0.00005 0.01394 D79 -2.97166 0.00000 0.00007 0.00028 0.00035 -2.97131 D80 0.16806 0.00000 0.00009 0.00023 0.00032 0.16838 D81 0.18868 0.00001 0.00014 0.00033 0.00047 0.18915 D82 -2.95478 0.00001 0.00016 0.00028 0.00044 -2.95434 D83 -3.13631 0.00000 0.00002 -0.00002 -0.00000 -3.13631 D84 0.02038 0.00000 0.00003 -0.00001 0.00002 0.02040 D85 0.00715 0.00000 -0.00001 0.00004 0.00003 0.00718 D86 -3.11935 0.00000 0.00001 0.00005 0.00006 -3.11929 D87 3.13670 -0.00000 -0.00002 0.00001 -0.00001 3.13669 D88 -0.00347 0.00000 -0.00002 0.00004 0.00002 -0.00345 D89 -0.00671 -0.00000 0.00001 -0.00005 -0.00004 -0.00675 D90 3.13631 -0.00000 -0.00000 -0.00001 -0.00002 3.13629 D91 -0.00249 0.00000 0.00001 -0.00001 -0.00000 -0.00249 D92 -3.13882 0.00000 0.00000 0.00000 0.00001 -3.13882 D93 3.12427 -0.00000 -0.00001 -0.00002 -0.00003 3.12424 D94 -0.01207 -0.00000 -0.00001 -0.00001 -0.00002 -0.01209 D95 -0.00269 -0.00000 -0.00000 -0.00002 -0.00002 -0.00271 D96 3.14147 -0.00000 -0.00001 -0.00000 -0.00002 3.14145 D97 3.13369 -0.00000 -0.00000 -0.00003 -0.00003 3.13366 D98 -0.00535 -0.00000 -0.00001 -0.00001 -0.00002 -0.00537 D99 0.00312 0.00000 0.00000 0.00001 0.00001 0.00313 D100 -3.14005 0.00000 -0.00000 0.00002 0.00002 -3.14003 D101 -3.14104 0.00000 0.00001 -0.00001 0.00001 -3.14103 D102 -0.00102 0.00000 0.00001 0.00001 0.00001 -0.00101 D103 0.00163 0.00000 -0.00001 0.00002 0.00002 0.00165 D104 -3.14142 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D105 -3.13838 0.00000 0.00000 0.00001 0.00002 -3.13836 D106 0.00176 -0.00000 0.00001 -0.00002 -0.00001 0.00175 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002593 0.000006 NO RMS Displacement 0.000494 0.000004 NO Predicted change in Energy=-6.888729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192304 5.320901 7.768079 2 9 0 -0.081991 7.407082 1.298499 3 9 0 3.020701 10.139640 4.855413 4 8 0 2.704693 5.902895 5.080273 5 1 0 1.751813 5.744252 5.047632 6 7 0 4.792098 6.209447 1.520325 7 7 0 4.790106 8.214861 2.571513 8 7 0 4.681346 7.207104 3.465397 9 7 0 1.889816 7.702400 8.786288 10 7 0 -0.110217 9.177928 15.968658 11 6 0 4.857063 7.564126 1.425135 12 6 0 4.671495 6.023498 2.819693 13 6 0 4.423757 7.484212 4.852076 14 6 0 2.923595 7.295413 5.180720 15 6 0 2.068532 8.089620 4.134583 16 6 0 1.313835 7.388636 3.190347 17 6 0 0.639346 8.093474 2.201322 18 6 0 0.639059 9.494139 2.174250 19 6 0 1.426045 10.144833 3.093517 20 6 0 2.151142 9.479405 4.038533 21 6 0 2.569697 7.821887 6.510360 22 6 0 2.209095 7.097263 7.635700 23 6 0 1.756730 5.480839 9.399909 24 6 0 1.647064 6.822252 9.772164 25 6 0 1.277311 7.306117 11.109904 26 6 0 1.212352 6.442731 12.212370 27 6 0 0.855137 6.920156 13.464130 28 6 0 0.558768 8.280182 13.630162 29 6 0 0.626714 9.153560 12.535415 30 6 0 0.984376 8.665943 11.288216 31 6 0 0.189787 8.776163 14.919724 32 1 0 4.964166 8.086690 0.484758 33 1 0 4.575052 5.080386 3.336423 34 1 0 1.296043 6.305829 3.158321 35 1 0 -0.022302 10.009176 1.478796 36 1 0 2.581141 8.898530 6.639696 37 1 0 1.581805 4.605022 10.010431 38 1 0 1.454624 5.390252 12.103904 39 1 0 0.808001 6.250493 14.316617 40 1 0 0.397502 10.205601 12.670757 41 1 0 1.040889 9.330901 10.433029 42 1 0 4.727318 8.510985 5.045612 43 1 0 4.999192 6.801177 5.482350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167987 0.000000 3 F 5.691231 5.453916 0.000000 4 O 2.797420 4.932545 4.254460 0.000000 5 H 2.788206 4.492642 4.578914 0.966547 0.000000 6 N 6.825165 5.023971 5.450420 4.138172 4.679918 7 N 6.490599 5.100039 3.471566 3.998502 4.633174 8 N 5.316593 5.236871 3.645498 2.866347 3.636698 9 N 2.607640 7.748691 4.761388 4.199618 4.222670 10 N 9.350281 14.776679 11.585843 11.713517 11.598539 11 C 7.236431 4.943172 4.666080 4.555482 5.106564 12 C 5.579118 5.179186 4.879744 2.998847 3.683237 13 C 4.261733 5.738957 3.003311 2.346875 3.194525 14 C 3.335852 4.910973 2.864416 1.413193 1.948560 15 C 4.569838 3.624082 2.372510 2.465928 2.536675 16 C 5.099301 2.351118 3.640585 2.777361 2.518994 17 C 6.409963 1.344080 4.111185 4.165651 3.854595 18 C 7.149784 2.375428 3.643834 5.060518 4.853472 19 C 6.760844 3.604378 2.376391 4.855531 4.825951 20 C 5.586087 4.097462 1.363574 3.766042 3.889616 21 C 2.824750 5.862338 2.883441 2.397061 2.669283 22 C 1.781366 6.745752 4.200566 2.863972 2.955984 23 C 1.696518 8.527846 6.629818 4.442524 4.360244 24 C 2.562752 8.668025 6.088217 4.896697 4.847088 25 C 3.993255 9.905633 7.084273 6.353181 6.278194 26 C 4.687273 11.032582 8.429832 7.306525 7.218889 27 C 6.065528 12.211383 9.442709 8.645504 8.545421 28 C 6.766816 12.379127 9.301340 9.130011 9.028517 29 C 6.314098 11.393889 8.104687 8.394281 8.303982 30 C 5.003975 10.125034 6.906472 7.009457 6.933263 31 C 8.191150 13.692553 10.543410 10.554393 10.444645 32 H 8.269194 5.156331 5.205217 5.567131 6.051946 33 H 5.037351 5.590590 5.506304 2.686220 3.367437 34 H 4.798254 2.563332 4.533506 2.416723 2.023015 35 H 8.151042 2.609015 4.547354 6.104808 5.837263 36 H 3.771454 6.151834 2.217483 3.379481 3.629314 37 H 2.431735 9.301479 7.699131 5.220326 5.094715 38 H 4.398677 11.098899 8.806243 7.152403 7.071395 39 H 6.757498 13.099663 10.465939 9.435482 9.330656 40 H 7.149675 11.721342 8.244096 9.025068 8.935873 41 H 4.950537 9.402211 5.973568 6.570500 6.509376 42 H 4.900485 6.195878 2.366693 3.300659 4.063058 43 H 3.910805 6.609852 3.931006 2.496659 3.442607 6 7 8 9 10 6 N 0.000000 7 N 2.264218 0.000000 8 N 2.188810 1.351455 0.000000 9 N 7.965323 6.877335 6.029083 0.000000 10 N 15.543452 14.297698 13.534207 7.600247 0.000000 11 C 1.359573 1.319894 2.078704 7.937899 15.452905 12 C 1.318134 2.208559 1.348316 6.793873 14.342611 13 C 3.586261 2.422608 1.437366 4.684708 12.124520 14 C 4.250779 3.337246 2.457605 3.772858 11.363428 15 C 4.217489 3.140994 2.837859 4.671214 12.082082 16 C 4.034573 3.626302 3.383599 5.634249 12.981322 17 C 4.610712 4.169003 4.326812 6.714044 13.830308 18 C 5.335219 4.361831 4.820547 6.963747 13.818361 19 C 5.412256 3.913335 4.400629 6.211941 13.002472 20 C 4.899862 3.273431 3.448735 5.076142 12.146297 21 C 5.695567 4.538630 3.756171 2.378311 9.923719 22 C 6.697606 5.792809 4.849280 1.338650 8.896436 23 C 8.475386 7.956333 6.837529 2.308588 7.765463 24 C 8.852097 7.979189 7.009301 1.343705 6.858118 25 C 10.272120 9.277375 8.368737 2.435446 5.388543 26 C 11.277802 10.434888 9.440748 3.712649 4.831169 27 C 12.596001 11.653727 10.709663 4.854346 3.507435 28 C 12.994506 11.840702 11.021325 5.056544 2.592692 29 C 12.138799 10.839480 10.123930 4.213934 3.511527 30 C 10.767768 9.521973 8.774526 2.829820 4.833922 31 C 14.398375 13.189250 12.403131 6.454619 1.162618 32 H 2.150826 2.097921 3.120556 8.860853 16.330687 33 H 2.149442 3.233615 2.133275 6.617135 14.082435 34 H 3.861959 4.024578 3.516657 5.828979 13.203457 35 H 6.133361 5.250988 5.824302 7.897901 14.513952 36 H 6.190917 4.679428 4.165088 2.552746 9.713445 37 H 9.217487 8.869139 7.695158 3.344720 7.699018 38 H 11.127532 10.486675 9.398750 4.067186 5.633075 39 H 13.402231 12.556408 11.561440 5.819184 3.484572 40 H 12.633837 11.191637 10.586829 4.856141 3.491424 41 H 10.161267 8.780980 8.143178 2.466667 5.656115 42 H 4.210572 2.492548 2.049218 4.764230 11.964928 43 H 4.011318 3.242713 2.081802 4.625628 11.904523 11 12 13 14 15 11 C 0.000000 12 C 2.086327 0.000000 13 C 3.455150 2.515083 0.000000 14 C 4.232602 3.201152 1.547301 0.000000 15 C 3.923411 3.573964 2.535430 1.567259 0.000000 16 C 3.962478 3.643469 3.527335 2.561562 1.397328 17 C 4.321088 4.574430 4.660415 3.838164 2.404180 18 C 4.698689 5.359336 5.053168 4.369480 2.803385 19 C 4.606021 5.252936 4.376953 3.836439 2.391759 20 C 4.221391 4.447589 3.131682 2.582846 1.395548 21 C 5.581934 4.612243 2.510272 1.473214 2.442779 22 C 6.767629 5.514554 3.578130 2.564508 3.641751 23 C 8.806200 7.217311 5.639975 4.738756 5.884439 24 C 8.973704 7.623782 5.688188 4.789027 5.793633 25 C 10.328405 9.049487 7.006587 6.153503 7.063641 26 C 11.441410 10.018174 8.097637 7.286942 8.288301 27 C 12.703051 11.343396 9.339201 8.546006 9.480529 28 C 12.959582 11.784456 9.624266 8.829227 9.616742 29 C 11.994184 10.979654 8.731435 7.925901 8.589807 30 C 10.653266 9.606938 7.392546 6.552895 7.258238 31 C 14.330262 13.193697 10.997871 10.223235 10.969061 32 H 1.081135 3.129591 4.441677 5.180937 4.658962 33 H 3.146668 1.079709 2.845782 3.321910 3.996898 34 H 4.155491 3.404124 3.746998 2.778183 2.175256 35 H 5.457961 6.302012 6.125513 5.454086 3.887091 36 H 5.843979 5.218028 2.931060 2.194508 2.681920 37 H 9.653544 7.953928 6.555536 5.688999 6.848717 38 H 11.416586 9.846109 8.111069 7.329256 8.436443 39 H 13.576113 12.130844 10.206531 9.435688 10.423299 40 H 12.382611 11.523908 9.205892 8.423241 8.951870 41 H 9.941168 9.059973 6.782411 5.939238 6.501328 42 H 3.744492 3.338476 1.088057 2.179285 2.841947 43 H 4.130772 2.793191 1.093117 2.154845 3.473519 16 17 18 19 20 16 C 0.000000 17 C 1.389209 0.000000 18 C 2.433294 1.400926 0.000000 19 C 2.760179 2.371282 1.373973 0.000000 20 C 2.406620 2.753484 2.400451 1.364411 0.000000 21 C 3.575945 4.729463 5.032459 4.287055 3.005410 22 C 4.543958 5.743606 6.167452 5.525602 4.314808 23 C 6.511107 7.739126 8.340618 7.850655 6.699884 24 C 6.614541 7.742684 8.116856 7.462756 6.339487 25 C 7.920072 8.966034 9.221753 8.505463 7.449232 26 C 9.072041 10.162399 10.507312 9.844019 8.770081 27 C 10.294683 11.325815 11.581600 10.875390 9.852475 28 C 10.504986 11.430649 11.520333 10.735455 9.796589 29 C 9.535061 10.388331 10.366768 9.527381 8.638695 30 C 8.204605 9.111444 9.158031 8.338782 7.387894 31 C 11.864527 12.744643 12.773584 11.969159 11.078889 32 H 4.597000 4.653032 4.851994 4.853852 4.741527 33 H 3.998111 5.084971 6.026931 5.968574 5.071456 34 H 1.083427 2.131378 3.400786 3.841752 3.402581 35 H 3.403218 2.151682 1.089182 2.173346 3.399525 36 H 3.972889 4.910992 4.905776 3.932290 2.699697 37 H 7.371151 8.604633 9.284286 8.863265 7.729639 38 H 9.135911 10.297244 10.775206 10.187932 9.069539 39 H 11.195764 12.255831 12.569282 11.895623 10.856745 40 H 9.932428 10.683100 10.523363 9.632503 8.838433 41 H 7.503555 8.333875 8.270160 7.394544 6.491864 42 H 4.043951 4.997580 5.091676 4.168757 2.930653 43 H 4.379525 5.607444 6.099699 5.445543 4.167601 21 22 23 24 25 21 C 0.000000 22 C 1.386183 0.000000 23 C 3.806693 2.435138 0.000000 24 C 3.534104 2.226206 1.396420 0.000000 25 C 4.805423 3.603046 2.546677 1.469827 0.000000 26 C 6.021409 4.729463 3.021840 2.507511 1.401815 27 C 7.218570 5.986248 4.404815 3.777214 2.422720 28 C 7.412520 6.329017 5.212147 4.265454 2.795855 29 C 6.469144 5.544321 4.959558 3.756550 2.422479 30 C 5.104271 4.159516 3.782476 2.477250 1.402403 31 C 8.791588 7.742953 6.616859 5.695507 4.225928 32 H 6.489336 7.726924 9.826395 9.942731 11.273683 33 H 4.648779 5.305593 6.698445 7.281894 8.732467 34 H 3.893173 4.637559 6.312707 6.643255 8.014276 35 H 6.067893 7.166996 9.295957 9.040090 10.087307 36 H 1.084444 2.091651 4.469792 3.872440 4.921231 37 H 4.855373 3.499158 1.081846 2.230950 2.932144 38 H 6.200321 4.842310 2.722327 2.743113 2.165644 39 H 8.155397 6.878571 5.066209 4.656499 3.408460 40 H 6.953489 6.188330 5.905025 4.627125 3.408421 41 H 4.472327 3.765488 4.050030 2.664115 2.147977 42 H 2.697345 3.879254 6.079974 5.888980 7.080247 43 H 2.828621 3.536838 5.253963 5.444237 6.765851 26 27 28 29 30 26 C 0.000000 27 C 1.386521 0.000000 28 C 2.411127 1.401810 0.000000 29 C 2.792118 2.429564 1.402098 0.000000 30 C 2.418410 2.792682 2.411362 1.386072 0.000000 31 C 3.717568 2.450756 1.430075 2.453215 3.719055 32 H 12.422383 13.664151 13.865303 12.851849 11.527748 33 H 9.588856 10.944998 11.503491 10.807478 9.432931 34 H 9.055471 10.333514 10.681812 9.822804 8.471274 35 H 11.377763 12.408069 12.287504 11.108650 9.952005 36 H 6.241733 7.312042 7.303353 6.216456 4.920620 37 H 2.891748 4.220892 5.258884 5.289323 4.298923 38 H 1.085437 2.133121 3.388763 3.877386 3.408318 39 H 2.151351 1.085083 2.157076 3.410769 3.877721 40 H 3.877278 3.410721 2.157244 1.085193 2.150903 41 H 3.396613 3.877340 3.399722 2.150120 1.084761 42 H 8.245913 9.401913 9.545920 8.563002 7.280367 43 H 7.730577 8.994230 9.396365 8.625428 7.300972 31 32 33 34 35 31 C 0.000000 32 H 15.219669 0.000000 33 H 12.925254 4.161883 0.000000 34 H 12.068843 4.875914 3.505044 0.000000 35 H 13.499031 5.435892 6.991381 4.274765 0.000000 36 H 8.619305 6.649898 5.428214 4.526980 5.886113 37 H 6.590697 10.691156 7.329930 7.065820 10.225792 38 H 4.581817 12.433513 9.311381 8.993714 11.679413 39 H 2.669258 14.559040 11.667240 11.169101 13.402490 40 H 2.672881 13.184945 11.438948 10.319982 11.201553 41 H 4.600276 10.766070 8.995499 7.882738 9.042606 42 H 10.870032 4.586666 3.835821 4.494244 6.125817 43 H 10.774738 5.160397 2.783167 4.399977 7.178795 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.590496 2.239507 0.000000 39 H 8.312114 4.674354 2.460535 0.000000 40 H 6.546023 6.312400 4.962500 4.303515 0.000000 41 H 4.116880 4.775470 4.300199 4.962399 2.487261 42 H 2.701364 7.056927 8.382661 10.316124 8.930950 43 H 3.403720 6.083186 7.641967 9.793550 9.189061 41 42 43 41 H 0.000000 42 H 6.579232 0.000000 43 H 6.824727 1.785524 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410760 0.0578665 0.0550263 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.6602224723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6152583474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000132 -0.000133 0.000145 Rot= 1.000000 0.000002 -0.000003 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3295 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2367 1812. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459057 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009741 0.000014738 -0.000006469 2 9 -0.000001891 -0.000004439 -0.000007514 3 9 -0.000014429 -0.000008890 -0.000011358 4 8 0.000007868 0.000009999 0.000017548 5 1 0.000002125 -0.000003941 0.000002592 6 7 -0.000013370 0.000009812 -0.000009164 7 7 -0.000014546 -0.000004402 -0.000007551 8 7 0.000005540 -0.000007349 -0.000003273 9 7 0.000002143 0.000009024 -0.000002540 10 7 -0.000011083 -0.000001373 -0.000003427 11 6 0.000017837 0.000013951 -0.000010098 12 6 -0.000001945 -0.000001743 0.000029109 13 6 -0.000010220 -0.000002835 0.000003768 14 6 0.000009830 -0.000017706 0.000008723 15 6 -0.000013883 0.000001536 -0.000006217 16 6 0.000001254 0.000002701 -0.000004029 17 6 0.000000582 0.000009353 0.000010579 18 6 -0.000001377 -0.000004436 0.000005665 19 6 -0.000002775 -0.000001978 -0.000007647 20 6 0.000019010 0.000013631 0.000016523 21 6 -0.000000006 -0.000010631 -0.000009834 22 6 0.000001492 -0.000010672 0.000007330 23 6 0.000008276 0.000003775 -0.000008606 24 6 -0.000005914 -0.000005456 0.000006374 25 6 -0.000000653 0.000006657 -0.000001698 26 6 0.000005828 -0.000001437 -0.000006990 27 6 -0.000004167 0.000007007 0.000006004 28 6 -0.000005964 -0.000006694 -0.000012428 29 6 -0.000003385 0.000002826 0.000008718 30 6 0.000002072 -0.000012781 -0.000006968 31 6 0.000021577 0.000003303 0.000011943 32 1 0.000000036 0.000002170 -0.000004493 33 1 0.000001155 -0.000001693 0.000005243 34 1 -0.000002618 0.000001626 -0.000006077 35 1 -0.000001675 -0.000001195 0.000000154 36 1 0.000004882 0.000002529 -0.000001932 37 1 0.000000340 -0.000004182 0.000001353 38 1 0.000002984 -0.000002097 -0.000001471 39 1 0.000000654 -0.000000635 0.000000576 40 1 -0.000000393 -0.000000399 0.000000341 41 1 0.000000365 0.000001570 -0.000001924 42 1 0.000003779 0.000001550 -0.000001981 43 1 0.000000408 -0.000000798 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029109 RMS 0.000007900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022957 RMS 0.000006211 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 DE= -6.42D-08 DEPred=-6.89D-08 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.43D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00400 0.00549 0.00923 0.01156 0.01210 Eigenvalues --- 0.01378 0.01531 0.01577 0.01649 0.01787 Eigenvalues --- 0.01818 0.01832 0.01904 0.02025 0.02061 Eigenvalues --- 0.02065 0.02109 0.02124 0.02132 0.02166 Eigenvalues --- 0.02166 0.02169 0.02187 0.02192 0.02197 Eigenvalues --- 0.02199 0.02210 0.02238 0.02295 0.02337 Eigenvalues --- 0.02410 0.02452 0.02501 0.02522 0.03265 Eigenvalues --- 0.03994 0.05247 0.05589 0.06220 0.07383 Eigenvalues --- 0.07931 0.08165 0.09217 0.12560 0.14114 Eigenvalues --- 0.15470 0.15875 0.15982 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16155 Eigenvalues --- 0.16365 0.17463 0.20459 0.22023 0.22439 Eigenvalues --- 0.22865 0.23179 0.23349 0.23679 0.23704 Eigenvalues --- 0.23837 0.24139 0.24584 0.24897 0.24977 Eigenvalues --- 0.24988 0.25016 0.25435 0.25902 0.26042 Eigenvalues --- 0.27010 0.28182 0.29104 0.32990 0.33724 Eigenvalues --- 0.33997 0.34440 0.34798 0.34982 0.35177 Eigenvalues --- 0.35273 0.35307 0.35378 0.35507 0.35600 Eigenvalues --- 0.35740 0.35760 0.35914 0.36176 0.36862 Eigenvalues --- 0.40635 0.41030 0.41541 0.41811 0.42292 Eigenvalues --- 0.43089 0.44064 0.44472 0.45304 0.45452 Eigenvalues --- 0.45827 0.46378 0.46519 0.46700 0.47915 Eigenvalues --- 0.48360 0.49981 0.50858 0.51538 0.52326 Eigenvalues --- 0.53701 0.54242 0.54771 0.55917 0.56527 Eigenvalues --- 0.60397 0.67981 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-8.29460699D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51355 -0.21481 -0.23846 -0.04708 -0.01875 RFO-DIIS coefs: 0.00841 -0.00286 Iteration 1 RMS(Cart)= 0.00051762 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36629 -0.00002 0.00002 -0.00006 -0.00005 3.36625 R2 3.20596 -0.00001 -0.00002 -0.00002 -0.00004 3.20592 R3 2.53994 0.00001 -0.00000 0.00001 0.00001 2.53995 R4 2.57678 -0.00002 -0.00001 -0.00002 -0.00003 2.57675 R5 1.82651 -0.00000 -0.00011 0.00003 -0.00008 1.82643 R6 2.67055 -0.00001 0.00006 -0.00004 0.00002 2.67057 R7 2.56922 0.00001 0.00001 0.00000 0.00001 2.56924 R8 2.49091 0.00002 -0.00001 0.00005 0.00004 2.49096 R9 2.55388 0.00001 -0.00004 0.00004 0.00000 2.55388 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54795 -0.00002 -0.00000 -0.00003 -0.00004 2.54791 R12 2.71623 -0.00000 0.00004 -0.00001 0.00003 2.71626 R13 2.52968 -0.00000 0.00003 -0.00001 0.00003 2.52971 R14 2.53923 0.00000 0.00003 -0.00000 0.00003 2.53926 R15 2.19703 -0.00000 0.00001 -0.00000 0.00001 2.19704 R16 2.04305 0.00000 -0.00003 0.00003 -0.00000 2.04305 R17 2.04035 0.00000 -0.00003 0.00002 -0.00001 2.04035 R18 2.92397 -0.00001 0.00001 -0.00003 -0.00001 2.92396 R19 2.05613 0.00000 -0.00003 0.00001 -0.00002 2.05611 R20 2.06569 0.00000 -0.00002 0.00001 -0.00001 2.06569 R21 2.96169 0.00002 -0.00003 0.00006 0.00002 2.96171 R22 2.78397 -0.00002 -0.00006 -0.00003 -0.00009 2.78388 R23 2.64057 0.00001 -0.00001 0.00001 -0.00000 2.64057 R24 2.63720 0.00001 -0.00001 0.00002 0.00001 2.63721 R25 2.62522 -0.00000 0.00000 -0.00001 -0.00000 2.62522 R26 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R27 2.64737 -0.00001 0.00005 -0.00003 0.00001 2.64738 R28 2.59643 -0.00000 0.00002 -0.00001 0.00001 2.59644 R29 2.05826 0.00000 -0.00002 0.00001 -0.00001 2.05825 R30 2.57836 0.00000 -0.00000 0.00001 0.00001 2.57837 R31 2.61951 -0.00001 0.00002 -0.00003 -0.00001 2.61950 R32 2.04930 0.00000 0.00002 -0.00000 0.00001 2.04932 R33 2.63885 0.00000 0.00001 0.00000 0.00002 2.63887 R34 2.04439 0.00000 -0.00001 0.00002 0.00000 2.04440 R35 2.77757 -0.00001 0.00002 -0.00003 -0.00001 2.77756 R36 2.64905 -0.00000 0.00001 -0.00001 -0.00000 2.64905 R37 2.65016 -0.00001 0.00000 -0.00002 -0.00002 2.65014 R38 2.62015 0.00001 0.00001 0.00001 0.00003 2.62017 R39 2.05118 0.00000 -0.00003 0.00002 -0.00001 2.05117 R40 2.64904 -0.00000 0.00000 -0.00001 -0.00001 2.64903 R41 2.05051 0.00000 -0.00002 0.00001 -0.00001 2.05050 R42 2.64958 -0.00000 0.00001 -0.00001 0.00000 2.64958 R43 2.70245 0.00001 -0.00002 0.00002 0.00000 2.70245 R44 2.61930 0.00001 -0.00000 0.00002 0.00002 2.61932 R45 2.05072 0.00000 -0.00002 0.00001 -0.00001 2.05070 R46 2.04990 0.00000 -0.00001 0.00001 -0.00000 2.04990 A1 1.55069 -0.00000 0.00001 -0.00001 0.00000 1.55069 A2 1.89319 0.00001 0.00004 0.00002 0.00006 1.89326 A3 1.78641 0.00001 -0.00012 0.00011 -0.00001 1.78641 A4 1.78331 0.00001 -0.00010 0.00011 0.00001 1.78332 A5 1.91604 0.00000 0.00003 -0.00003 0.00000 1.91604 A6 2.10454 0.00001 -0.00003 0.00005 0.00002 2.10457 A7 2.25227 -0.00001 0.00001 -0.00004 -0.00002 2.25225 A8 1.95801 -0.00001 0.00002 -0.00004 -0.00002 1.95799 A9 2.01309 -0.00001 0.00013 -0.00014 -0.00001 2.01308 A10 2.14986 0.00001 -0.00006 0.00006 0.00000 2.14986 A11 2.12021 0.00001 -0.00007 0.00008 0.00001 2.12021 A12 1.92578 -0.00001 0.00005 -0.00005 0.00001 1.92578 A13 2.21826 0.00001 -0.00000 0.00005 0.00005 2.21830 A14 2.13915 0.00000 -0.00005 -0.00000 -0.00005 2.13910 A15 1.93385 -0.00001 0.00005 -0.00006 -0.00001 1.93385 A16 1.87919 0.00000 -0.00005 -0.00001 -0.00006 1.87913 A17 1.91925 0.00001 0.00004 0.00002 0.00006 1.91931 A18 1.92608 0.00001 -0.00001 0.00004 0.00002 1.92611 A19 1.88775 0.00000 0.00003 -0.00000 0.00003 1.88778 A20 1.91796 -0.00000 -0.00006 0.00002 -0.00004 1.91792 A21 1.82897 -0.00000 0.00000 -0.00001 -0.00001 1.82896 A22 1.94699 0.00002 0.00000 0.00008 0.00008 1.94707 A23 1.95959 -0.00001 0.00003 -0.00010 -0.00008 1.95952 A24 1.90218 -0.00000 0.00004 -0.00000 0.00003 1.90221 A25 1.96167 0.00001 -0.00001 0.00004 0.00003 1.96170 A26 1.86533 -0.00001 -0.00005 0.00000 -0.00005 1.86528 A27 2.08461 0.00002 0.00002 0.00003 0.00005 2.08467 A28 2.11566 -0.00001 -0.00002 -0.00001 -0.00003 2.11563 A29 2.07722 -0.00000 0.00001 -0.00002 -0.00001 2.07721 A30 2.08150 0.00000 0.00003 -0.00000 0.00002 2.08152 A31 2.12965 0.00001 0.00000 0.00003 0.00003 2.12969 A32 2.06924 -0.00001 -0.00003 -0.00003 -0.00005 2.06919 A33 2.07108 -0.00000 -0.00002 0.00001 -0.00002 2.07106 A34 2.09150 -0.00000 0.00005 -0.00001 0.00003 2.09154 A35 2.11897 0.00000 -0.00003 0.00001 -0.00002 2.11895 A36 2.04930 0.00000 -0.00001 0.00001 0.00000 2.04930 A37 2.07744 -0.00000 -0.00002 -0.00000 -0.00002 2.07742 A38 2.15442 0.00000 0.00001 0.00000 0.00002 2.15444 A39 2.13747 0.00000 0.00002 -0.00002 0.00000 2.13747 A40 2.06998 0.00000 -0.00002 0.00001 -0.00001 2.06998 A41 2.11494 0.00000 0.00004 -0.00003 0.00001 2.11495 A42 2.09659 -0.00000 -0.00002 0.00001 -0.00000 2.09659 A43 2.22483 -0.00002 0.00011 -0.00012 -0.00002 2.22481 A44 2.04868 0.00001 -0.00006 0.00004 -0.00001 2.04866 A45 2.00966 0.00001 -0.00005 0.00008 0.00003 2.00969 A46 1.96563 0.00001 -0.00002 0.00004 0.00002 1.96565 A47 2.19452 -0.00002 0.00006 -0.00010 -0.00005 2.19447 A48 2.12177 0.00001 -0.00002 0.00006 0.00004 2.12180 A49 1.94673 0.00000 0.00002 -0.00000 0.00002 1.94674 A50 2.10367 -0.00000 -0.00001 -0.00000 -0.00001 2.10365 A51 2.23259 0.00000 -0.00001 0.00001 -0.00001 2.23258 A52 2.00362 0.00000 -0.00002 0.00001 -0.00002 2.00361 A53 2.09161 -0.00000 0.00004 -0.00002 0.00002 2.09163 A54 2.18782 0.00000 -0.00002 0.00001 -0.00001 2.18781 A55 2.12314 -0.00000 -0.00001 -0.00000 -0.00001 2.12313 A56 2.07999 -0.00000 0.00001 -0.00001 -0.00000 2.07999 A57 2.08006 0.00000 0.00000 0.00001 0.00001 2.08007 A58 2.10584 -0.00000 -0.00000 -0.00001 -0.00001 2.10583 A59 2.10397 -0.00000 0.00000 -0.00001 -0.00000 2.10397 A60 2.07327 0.00000 -0.00000 0.00002 0.00001 2.07329 A61 2.08917 -0.00000 -0.00002 0.00001 -0.00001 2.08916 A62 2.10362 0.00000 -0.00000 0.00000 0.00000 2.10362 A63 2.09038 0.00000 0.00002 -0.00001 0.00001 2.09039 A64 2.09626 0.00000 0.00002 -0.00000 0.00002 2.09628 A65 2.09190 -0.00000 -0.00001 0.00000 -0.00001 2.09189 A66 2.09502 -0.00000 -0.00001 -0.00000 -0.00001 2.09501 A67 2.08970 -0.00000 -0.00001 -0.00000 -0.00002 2.08969 A68 2.09009 0.00000 0.00002 -0.00001 0.00001 2.09010 A69 2.10340 0.00000 -0.00000 0.00001 0.00001 2.10340 A70 2.10531 -0.00000 0.00000 -0.00000 0.00000 2.10531 A71 2.07518 0.00000 0.00001 -0.00000 0.00000 2.07518 A72 2.10269 0.00000 -0.00001 0.00001 -0.00001 2.10269 A73 3.14026 0.00000 0.00006 -0.00001 0.00005 3.14031 A74 3.14139 -0.00002 0.00018 -0.00089 -0.00072 3.14067 D1 -0.00552 -0.00000 -0.00013 0.00007 -0.00007 -0.00559 D2 3.08240 -0.00000 0.00003 0.00010 0.00013 3.08253 D3 -0.00240 0.00000 0.00013 -0.00005 0.00007 -0.00232 D4 3.11913 0.00000 -0.00001 -0.00002 -0.00003 3.11910 D5 -2.88831 -0.00000 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0.00018 -1.23926 D24 2.93595 0.00000 0.00015 0.00004 0.00020 2.93614 D25 0.84658 0.00000 0.00023 0.00002 0.00025 0.84683 D26 0.01218 0.00000 0.00010 -0.00006 0.00004 0.01223 D27 -3.07828 0.00000 -0.00005 -0.00009 -0.00014 -3.07842 D28 -0.01439 0.00000 -0.00000 0.00002 0.00001 -0.01438 D29 -3.13903 -0.00000 0.00000 0.00002 0.00002 -3.13901 D30 1.20718 0.00001 -0.00004 0.00013 0.00009 1.20728 D31 -0.87880 -0.00001 -0.00005 0.00004 -0.00002 -0.87881 D32 -2.94322 0.00000 -0.00001 0.00001 0.00001 -2.94321 D33 -2.99623 0.00001 -0.00007 0.00010 0.00003 -2.99621 D34 1.20097 -0.00001 -0.00009 0.00001 -0.00008 1.20089 D35 -0.86345 -0.00000 -0.00004 -0.00002 -0.00006 -0.86351 D36 -0.89765 0.00001 -0.00013 0.00014 0.00001 -0.89764 D37 -2.98363 -0.00000 -0.00015 0.00005 -0.00010 -2.98373 D38 1.23513 0.00000 -0.00011 0.00003 -0.00008 1.23506 D39 -0.09154 -0.00000 0.00013 -0.00022 -0.00008 -0.09162 D40 -3.11755 -0.00000 0.00002 -0.00017 -0.00015 -3.11770 D41 1.91956 -0.00000 0.00016 -0.00019 -0.00003 1.91953 D42 -1.10645 -0.00000 0.00004 -0.00014 -0.00009 -1.10654 D43 -2.23961 0.00000 0.00013 -0.00014 -0.00001 -2.23962 D44 1.01756 0.00000 0.00002 -0.00009 -0.00007 1.01749 D45 0.12885 -0.00001 -0.00028 -0.00045 -0.00073 0.12812 D46 -3.00511 -0.00001 -0.00012 -0.00044 -0.00056 -3.00567 D47 -1.92810 -0.00001 -0.00029 -0.00039 -0.00068 -1.92878 D48 1.22113 -0.00000 -0.00013 -0.00038 -0.00052 1.22061 D49 2.26907 -0.00000 -0.00030 -0.00041 -0.00071 2.26836 D50 -0.86489 -0.00000 -0.00014 -0.00040 -0.00054 -0.86543 D51 -3.05592 -0.00000 -0.00006 -0.00008 -0.00014 -3.05606 D52 0.00419 -0.00000 -0.00004 -0.00005 -0.00010 0.00409 D53 -0.02735 -0.00000 0.00005 -0.00013 -0.00008 -0.02743 D54 3.03276 -0.00000 0.00006 -0.00010 -0.00004 3.03272 D55 0.02783 0.00000 0.00013 0.00003 0.00016 0.02798 D56 3.10809 0.00000 0.00014 0.00003 0.00017 3.10826 D57 -2.99866 -0.00000 0.00002 0.00007 0.00009 -2.99857 D58 0.08160 0.00000 0.00002 0.00008 0.00011 0.08170 D59 3.14053 -0.00000 0.00008 -0.00010 -0.00002 3.14051 D60 -0.06257 0.00000 -0.00008 0.00006 -0.00001 -0.06259 D61 0.07758 -0.00000 0.00007 -0.00013 -0.00006 0.07752 D62 -3.12552 0.00000 -0.00009 0.00004 -0.00006 -3.12558 D63 -3.10730 0.00000 -0.00013 0.00021 0.00008 -3.10722 D64 0.10029 0.00000 0.00003 0.00006 0.00009 0.10038 D65 0.09651 0.00000 0.00003 0.00005 0.00008 0.09659 D66 -2.97909 -0.00000 0.00019 -0.00010 0.00009 -2.97899 D67 -0.04143 -0.00000 0.00005 -0.00010 -0.00005 -0.04149 D68 3.03100 0.00000 -0.00012 0.00006 -0.00007 3.03094 D69 3.03164 0.00000 -0.00007 0.00004 -0.00003 3.03161 D70 -0.04701 0.00000 -0.00007 0.00003 -0.00004 -0.04705 D71 0.07570 -0.00001 -0.00008 -0.00013 -0.00021 0.07548 D72 -3.12405 -0.00000 0.00009 -0.00009 -0.00000 -3.12405 D73 -3.07339 -0.00001 -0.00024 -0.00014 -0.00037 -3.07376 D74 0.01006 -0.00000 -0.00006 -0.00010 -0.00016 0.00989 D75 0.01005 -0.00000 -0.00010 0.00003 -0.00007 0.00999 D76 3.13362 -0.00000 -0.00011 0.00003 -0.00008 3.13354 D77 -3.10963 0.00000 0.00005 -0.00000 0.00005 -3.10958 D78 0.01394 0.00000 0.00004 -0.00000 0.00004 0.01397 D79 -2.97131 0.00000 0.00034 0.00020 0.00054 -2.97077 D80 0.16838 0.00000 0.00031 0.00021 0.00052 0.16891 D81 0.18915 0.00000 0.00035 0.00020 0.00055 0.18970 D82 -2.95434 0.00000 0.00032 0.00022 0.00053 -2.95381 D83 -3.13631 0.00000 -0.00001 0.00002 0.00002 -3.13630 D84 0.02040 0.00000 0.00002 0.00003 0.00005 0.02045 D85 0.00718 0.00000 0.00003 0.00000 0.00003 0.00721 D86 -3.11929 0.00000 0.00005 0.00001 0.00007 -3.11922 D87 3.13669 -0.00000 0.00000 -0.00002 -0.00001 3.13668 D88 -0.00345 -0.00000 0.00002 -0.00002 0.00000 -0.00345 D89 -0.00675 -0.00000 -0.00003 -0.00000 -0.00003 -0.00678 D90 3.13629 -0.00000 -0.00001 -0.00000 -0.00002 3.13628 D91 -0.00249 -0.00000 -0.00001 -0.00002 -0.00002 -0.00252 D92 -3.13882 0.00000 0.00001 0.00000 0.00001 -3.13881 D93 3.12424 -0.00000 -0.00003 -0.00002 -0.00005 3.12418 D94 -0.01209 -0.00000 -0.00002 -0.00000 -0.00002 -0.01211 D95 -0.00271 0.00000 -0.00001 0.00002 0.00001 -0.00270 D96 3.14145 0.00000 -0.00000 0.00004 0.00004 3.14149 D97 3.13366 -0.00000 -0.00003 0.00000 -0.00002 3.13364 D98 -0.00537 0.00000 -0.00001 0.00002 0.00001 -0.00536 D99 0.00313 -0.00000 0.00001 -0.00002 -0.00001 0.00312 D100 -3.14003 -0.00000 0.00001 -0.00001 0.00000 -3.14003 D101 -3.14103 -0.00000 -0.00000 -0.00003 -0.00004 -3.14107 D102 -0.00101 -0.00000 -0.00000 -0.00002 -0.00002 -0.00103 D103 0.00165 0.00000 0.00001 0.00001 0.00002 0.00167 D104 -3.14142 0.00000 -0.00000 0.00001 0.00000 -3.14142 D105 -3.13836 -0.00000 0.00001 -0.00000 0.00001 -3.13836 D106 0.00175 -0.00000 -0.00001 -0.00000 -0.00001 0.00174 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003032 0.000006 NO RMS Displacement 0.000518 0.000004 NO Predicted change in Energy=-4.068078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191400 5.321103 7.767689 2 9 0 -0.082391 7.406676 1.299256 3 9 0 3.020867 10.139653 4.855345 4 8 0 2.705393 5.902902 5.080641 5 1 0 1.752593 5.744124 5.047594 6 7 0 4.791942 6.209379 1.520118 7 7 0 4.790312 8.214864 2.571173 8 7 0 4.681559 7.207182 3.465144 9 7 0 1.890287 7.702605 8.786315 10 7 0 -0.110679 9.177732 15.968541 11 6 0 4.857158 7.564048 1.424833 12 6 0 4.671496 6.023545 2.819539 13 6 0 4.424216 7.484386 4.851867 14 6 0 2.924142 7.295475 5.180811 15 6 0 2.068756 8.089524 4.134799 16 6 0 1.313937 7.388455 3.190726 17 6 0 0.639035 8.093198 2.201918 18 6 0 0.638455 9.493871 2.174939 19 6 0 1.425630 10.144667 3.093981 20 6 0 2.151143 9.479326 4.038744 21 6 0 2.570419 7.822005 6.510424 22 6 0 2.209363 7.097455 7.635660 23 6 0 1.755780 5.480999 9.399490 24 6 0 1.646856 6.822410 9.772001 25 6 0 1.277178 7.306214 11.109777 26 6 0 1.212164 6.442744 12.212173 27 6 0 0.855000 6.920112 13.463985 28 6 0 0.558775 8.280152 13.630110 29 6 0 0.626790 9.153618 12.535435 30 6 0 0.984399 8.666050 11.288192 31 6 0 0.189895 8.776081 14.919722 32 1 0 4.964224 8.086535 0.484409 33 1 0 4.574967 5.080515 3.336395 34 1 0 1.296291 6.305649 3.158632 35 1 0 -0.023261 10.008799 1.479752 36 1 0 2.582252 8.898648 6.639790 37 1 0 1.580200 4.605165 10.009803 38 1 0 1.454378 5.390267 12.103621 39 1 0 0.807828 6.250398 14.316423 40 1 0 0.397693 10.205665 12.670859 41 1 0 1.040972 9.331067 10.433055 42 1 0 4.727723 8.511208 5.045186 43 1 0 4.999866 6.801532 5.482132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166615 0.000000 3 F 5.691062 5.453911 0.000000 4 O 2.796946 4.932742 4.254450 0.000000 5 H 2.787547 4.492358 4.578881 0.966504 0.000000 6 N 6.825248 5.024085 5.450458 4.138229 4.679444 7 N 6.490915 5.100409 3.471770 3.998686 4.633029 8 N 5.316962 5.236993 3.645537 2.866394 3.636418 9 N 2.607646 7.748232 4.761296 4.199447 4.222872 10 N 9.350247 14.775837 11.585983 11.713289 11.598644 11 C 7.236636 4.943650 4.666274 4.555703 5.106353 12 C 5.579292 5.179166 4.879696 2.998783 3.682703 13 C 4.262310 5.739041 3.003305 2.346867 3.194432 14 C 3.335715 4.911016 2.864373 1.413204 1.948580 15 C 4.569145 3.624088 2.372495 2.466017 2.536544 16 C 5.098282 2.351111 3.640558 2.777552 2.518770 17 C 6.408756 1.344086 4.111178 4.165846 3.854352 18 C 7.148600 2.375463 3.643831 5.060671 4.853251 19 C 6.759935 3.604409 2.376386 4.855634 4.825794 20 C 5.585470 4.097481 1.363558 3.766106 3.889519 21 C 2.824691 5.862267 2.883345 2.396968 2.669514 22 C 1.781342 6.745203 4.200435 2.863761 2.956050 23 C 1.696498 8.526482 6.629688 4.442097 4.359845 24 C 2.562755 8.667126 6.088146 4.896413 4.847051 25 C 3.993246 9.904789 7.084261 6.352918 6.278233 26 C 4.687261 11.031627 8.429796 7.306156 7.218818 27 C 6.065524 12.210491 9.442728 8.645180 8.545424 28 C 6.766788 12.378369 9.301406 9.129771 9.028634 29 C 6.314077 11.393264 8.104792 8.394147 8.304207 30 C 5.003944 10.124372 6.906535 7.009315 6.933458 31 C 8.191121 13.691841 10.543502 10.554166 10.444794 32 H 8.269361 5.156986 5.205479 5.567398 6.051786 33 H 5.037424 5.590344 5.506116 2.685893 3.366656 34 H 4.797286 2.563261 4.533496 2.417000 2.022794 35 H 8.149686 2.609046 4.547359 6.104945 5.837004 36 H 3.771438 6.152041 2.217368 3.379439 3.629662 37 H 2.431708 9.299801 7.698995 5.219848 5.094160 38 H 4.398669 11.097832 8.806138 7.151929 7.071186 39 H 6.757497 13.098706 10.465937 9.435103 9.330599 40 H 7.149643 11.720844 8.244250 9.025002 8.936178 41 H 4.950501 9.401676 5.973663 6.570460 6.509666 42 H 4.901196 6.195900 2.366691 3.300657 4.063023 43 H 3.911895 6.609992 3.930947 2.496666 3.442633 6 7 8 9 10 6 N 0.000000 7 N 2.264219 0.000000 8 N 2.188817 1.351456 0.000000 9 N 7.965359 6.877539 6.029222 0.000000 10 N 15.543608 14.298122 13.534532 7.600278 0.000000 11 C 1.359581 1.319896 2.078715 7.938069 15.453246 12 C 1.318157 2.208548 1.348297 6.793879 14.342745 13 C 3.586281 2.422641 1.437382 4.684902 12.124898 14 C 4.250760 3.337376 2.457606 3.772833 11.363456 15 C 4.217492 3.141258 2.837905 4.670992 12.081870 16 C 4.034559 3.626566 3.383644 5.633959 12.980894 17 C 4.610885 4.169443 4.326981 6.713604 13.829613 18 C 5.335553 4.362427 4.820816 6.963190 13.817547 19 C 5.412540 3.913892 4.400870 6.211461 13.001904 20 C 4.899984 3.273811 3.448864 5.075847 12.146064 21 C 5.695514 4.538718 3.756148 2.378344 9.923823 22 C 6.697630 5.793007 4.849433 1.338665 8.896463 23 C 8.475454 7.956652 6.837862 2.308595 7.765432 24 C 8.852172 7.979485 7.009560 1.343719 6.858103 25 C 10.272204 9.277689 8.368993 2.435468 5.388535 26 C 11.277824 10.435154 9.440953 3.712627 4.831188 27 C 12.596056 11.654031 10.709893 4.854350 3.507447 28 C 12.994604 11.841042 11.021577 5.056564 2.592696 29 C 12.138956 10.839866 10.124226 4.213996 3.511503 30 C 10.767910 9.522340 8.774814 2.829884 4.833910 31 C 14.398479 13.189597 12.403381 6.454639 1.162621 32 H 2.150834 2.097927 3.120567 8.861046 16.331065 33 H 2.149483 3.233587 2.133226 6.616985 14.082385 34 H 3.861810 4.024723 3.516639 5.828819 13.203112 35 H 6.133792 5.251656 5.824618 7.897219 14.512868 36 H 6.190795 4.679395 4.164916 2.552823 9.713669 37 H 9.217567 8.869496 7.695550 3.344729 7.698961 38 H 11.127480 10.486867 9.398892 4.067117 5.633108 39 H 13.402248 12.556679 11.561638 5.819167 3.484600 40 H 12.634032 11.192053 10.587144 4.856215 3.491388 41 H 10.161454 8.781381 8.143497 2.466774 5.656095 42 H 4.210540 2.492484 2.049182 4.764549 11.965537 43 H 4.011413 3.242700 2.081853 4.625910 11.904989 11 12 13 14 15 11 C 0.000000 12 C 2.086343 0.000000 13 C 3.455191 2.515067 0.000000 14 C 4.232736 3.201041 1.547293 0.000000 15 C 3.923675 3.573854 2.535462 1.567272 0.000000 16 C 3.962780 3.643345 3.527383 2.561610 1.397327 17 C 4.321622 4.574458 4.660523 3.838213 2.404193 18 C 4.699396 5.359486 5.053311 4.369505 2.803391 19 C 4.606629 5.253058 4.377074 3.836443 2.391762 20 C 4.221769 4.447591 3.131743 2.582838 1.395552 21 C 5.582020 4.612116 2.510251 1.473168 2.442709 22 C 6.767784 5.514563 3.578379 2.564450 3.641428 23 C 8.806406 7.217445 5.640478 4.738633 5.883820 24 C 8.973923 7.623868 5.688556 4.788974 5.793240 25 C 10.328644 9.049568 7.006928 6.153474 7.063321 26 C 11.441591 10.018197 8.097926 7.286842 8.287920 27 C 12.703272 11.343444 9.339502 8.545948 9.480214 28 C 12.959849 11.784533 9.624575 8.829224 9.616513 29 C 11.994508 10.979783 8.731781 7.925971 8.589660 30 C 10.653568 9.607060 7.392899 6.552951 7.258047 31 C 14.330541 13.193773 10.998167 10.223243 10.968868 32 H 1.081135 3.129609 4.441720 5.181110 4.659301 33 H 3.146687 1.079705 2.845695 3.321618 3.996583 34 H 4.155647 3.403906 3.747049 2.778284 2.175273 35 H 5.458783 6.302225 6.125673 5.454095 3.887085 36 H 5.843982 5.217804 2.930808 2.194464 2.682041 37 H 9.653763 7.954106 6.556116 5.688858 6.848001 38 H 11.416687 9.846069 8.111302 7.329073 8.435969 39 H 13.576297 12.130858 10.206802 9.435590 10.422945 40 H 12.382975 11.524063 9.206242 8.423358 8.951806 41 H 9.941514 9.060134 6.782789 5.939362 6.501216 42 H 3.744439 3.338433 1.088049 2.179290 2.841958 43 H 4.130796 2.793294 1.093114 2.154856 3.473562 16 17 18 19 20 16 C 0.000000 17 C 1.389207 0.000000 18 C 2.433285 1.400933 0.000000 19 C 2.760171 2.371294 1.373979 0.000000 20 C 2.406614 2.753498 2.400459 1.364414 0.000000 21 C 3.575907 4.729378 5.032301 4.286885 3.005280 22 C 4.543557 5.743081 6.166849 5.525087 4.314453 23 C 6.510174 7.737942 8.339406 7.849729 6.699294 24 C 6.613957 7.741884 8.115968 7.462057 6.339066 25 C 7.919564 8.965296 9.220908 8.504813 7.448876 26 C 9.071452 10.161578 10.506407 9.843334 8.769690 27 C 10.294165 11.325058 11.580747 10.874758 9.852144 28 C 10.504578 11.430003 11.519567 10.734891 9.796324 29 C 9.534756 10.387792 10.366089 9.526877 8.638490 30 C 8.204255 9.110862 9.157311 8.338230 7.387639 31 C 11.864162 12.744042 12.772859 11.968635 11.078662 32 H 4.597397 4.653723 4.852912 4.854629 4.742002 33 H 3.997765 5.084767 6.026841 5.968478 5.071268 34 H 1.083425 2.131342 3.400759 3.841741 3.402587 35 H 3.403195 2.151672 1.089176 2.173357 3.399532 36 H 3.973078 4.911166 4.905867 3.932315 2.699719 37 H 7.370035 8.603210 9.282857 8.862199 7.728970 38 H 9.135217 10.296326 10.774230 10.187186 9.069076 39 H 11.195198 12.255024 12.568390 11.894966 10.856388 40 H 9.932226 10.682673 10.522783 9.632081 8.838302 41 H 7.503305 8.333396 8.269523 7.394046 6.491662 42 H 4.043950 4.997627 5.091764 4.168838 2.930690 43 H 4.379623 5.607589 6.099846 5.445639 4.167634 21 22 23 24 25 21 C 0.000000 22 C 1.386178 0.000000 23 C 3.806659 2.435111 0.000000 24 C 3.534126 2.226212 1.396428 0.000000 25 C 4.805472 3.603060 2.546675 1.469821 0.000000 26 C 6.021392 4.729432 3.021863 2.507497 1.401814 27 C 7.218594 5.986245 4.404835 3.777212 2.422727 28 C 7.412594 6.329032 5.212124 4.265436 2.795843 29 C 6.469285 5.544379 4.959526 3.756545 2.422479 30 C 5.104404 4.159569 3.782430 2.477235 1.402393 31 C 8.791670 7.742971 6.616837 5.695490 4.225917 32 H 6.489463 7.727091 9.826576 9.942953 11.273937 33 H 4.648488 5.305451 6.698457 7.281831 8.732389 34 H 3.893231 4.637287 6.311853 6.642784 8.013875 35 H 6.067694 7.166292 9.294527 9.039014 10.086253 36 H 1.084452 2.091673 4.469824 3.872529 4.921367 37 H 4.855332 3.499130 1.081848 2.230957 2.932138 38 H 6.200222 4.842228 2.722389 2.743088 2.165636 39 H 8.155384 6.878546 5.066243 4.656493 3.408462 40 H 6.953671 6.188404 5.904975 4.627116 3.408414 41 H 4.472528 3.765578 4.049967 2.664104 2.147970 42 H 2.697384 3.879612 6.080672 5.889530 7.080786 43 H 2.828597 3.537253 5.254864 5.444822 6.766351 26 27 28 29 30 26 C 0.000000 27 C 1.386536 0.000000 28 C 2.411127 1.401805 0.000000 29 C 2.792132 2.429575 1.402099 0.000000 30 C 2.418410 2.792691 2.411360 1.386082 0.000000 31 C 3.717569 2.450746 1.430076 2.453210 3.719054 32 H 12.422578 13.664394 13.865603 12.852207 11.528077 33 H 9.588720 10.944878 11.503393 10.807433 9.432884 34 H 9.054969 10.333083 10.681500 9.822606 8.471039 35 H 11.376638 12.406982 12.286505 11.107747 9.951073 36 H 6.241799 7.312158 7.303532 6.216709 4.920861 37 H 2.891813 4.220933 5.258847 5.289257 4.298843 38 H 1.085430 2.133136 3.388763 3.877393 3.408308 39 H 2.151360 1.085077 2.157071 3.410773 3.877723 40 H 3.877284 3.410724 2.157246 1.085186 2.150909 41 H 3.396613 3.877348 3.399720 2.150125 1.084761 42 H 8.246417 9.402433 9.546436 8.563537 7.280904 43 H 7.731033 8.994663 9.396763 8.625844 7.301420 31 32 33 34 35 31 C 0.000000 32 H 15.219986 0.000000 33 H 12.925151 4.161911 0.000000 34 H 12.068570 4.876142 3.504607 0.000000 35 H 13.498068 5.436986 6.991339 4.274715 0.000000 36 H 8.619494 6.649965 5.427842 4.527228 5.886181 37 H 6.590660 10.691337 7.330004 7.064757 10.224096 38 H 4.581821 12.433622 9.311191 8.993094 11.678222 39 H 2.669248 14.559245 11.667089 11.168613 13.401359 40 H 2.672878 13.185351 11.438925 10.319887 11.200752 41 H 4.600275 10.766444 8.995493 7.882612 9.041767 42 H 10.870534 4.586608 3.835747 4.494252 6.125925 43 H 10.775100 5.160401 2.783277 4.400116 7.178957 36 37 38 39 40 36 H 0.000000 37 H 5.549333 0.000000 38 H 6.590469 2.239708 0.000000 39 H 8.312190 4.674433 2.460557 0.000000 40 H 6.546326 6.312302 4.962499 4.303513 0.000000 41 H 4.117206 4.775360 4.300186 4.962401 2.487267 42 H 2.701095 7.057725 8.383111 10.316621 8.931474 43 H 3.403369 6.084238 7.642400 9.793958 9.189446 41 42 43 41 H 0.000000 42 H 6.579774 0.000000 43 H 6.825176 1.785489 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410707 0.0578676 0.0550292 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.6734619181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6284992068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000232 0.000031 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2314 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1933 1795. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459059 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005067 0.000006899 0.000005054 2 9 -0.000000286 0.000001581 -0.000003179 3 9 -0.000006904 -0.000000903 -0.000006089 4 8 0.000041371 0.000026472 -0.000006189 5 1 -0.000040094 -0.000007197 -0.000002821 6 7 0.000003513 0.000011049 0.000009657 7 7 0.000001838 0.000001686 -0.000002400 8 7 0.000000390 -0.000001666 0.000004700 9 7 0.000000681 -0.000002008 -0.000002439 10 7 0.000016098 -0.000001211 -0.000005003 11 6 -0.000008030 0.000001714 -0.000002364 12 6 -0.000005967 -0.000005693 0.000005400 13 6 -0.000010612 0.000006956 -0.000009011 14 6 0.000019993 -0.000036380 0.000001978 15 6 -0.000008463 0.000006137 -0.000006743 16 6 -0.000002447 -0.000005021 0.000000817 17 6 0.000002253 0.000011533 0.000008422 18 6 0.000004127 -0.000013085 0.000009030 19 6 -0.000007193 0.000000501 -0.000009985 20 6 0.000011185 0.000004058 0.000005199 21 6 -0.000009370 0.000005699 0.000009638 22 6 -0.000006912 -0.000002174 0.000011276 23 6 -0.000004719 0.000004989 0.000002502 24 6 0.000005200 -0.000005785 -0.000009791 25 6 0.000003671 0.000000924 -0.000001235 26 6 -0.000001767 0.000006485 0.000003330 27 6 0.000003624 0.000003818 -0.000011188 28 6 0.000014088 0.000000810 -0.000003575 29 6 0.000003685 -0.000007760 0.000000906 30 6 -0.000005236 -0.000002344 0.000000651 31 6 -0.000029785 0.000000784 0.000008401 32 1 0.000000199 0.000002462 -0.000004375 33 1 0.000001991 -0.000006623 0.000000702 34 1 -0.000000451 -0.000002953 -0.000003965 35 1 -0.000002864 0.000002890 -0.000002010 36 1 0.000006174 -0.000002691 0.000001349 37 1 -0.000000645 -0.000002296 0.000003225 38 1 0.000003462 -0.000006751 -0.000002381 39 1 0.000000982 -0.000003078 0.000004064 40 1 -0.000000956 0.000004261 0.000001413 41 1 0.000000396 0.000002023 -0.000002581 42 1 0.000002254 0.000008451 0.000002191 43 1 0.000000458 -0.000006566 -0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041371 RMS 0.000009040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040991 RMS 0.000005686 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 DE= -2.15D-08 DEPred=-4.07D-08 R= 5.28D-01 Trust test= 5.28D-01 RLast= 2.55D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00287 0.00546 0.00925 0.01146 0.01193 Eigenvalues --- 0.01392 0.01535 0.01578 0.01636 0.01791 Eigenvalues --- 0.01823 0.01835 0.02024 0.02047 0.02060 Eigenvalues --- 0.02083 0.02119 0.02132 0.02136 0.02166 Eigenvalues --- 0.02167 0.02170 0.02185 0.02196 0.02198 Eigenvalues --- 0.02200 0.02213 0.02282 0.02328 0.02403 Eigenvalues --- 0.02450 0.02457 0.02520 0.02533 0.03276 Eigenvalues --- 0.04995 0.05300 0.05615 0.06272 0.07532 Eigenvalues --- 0.08016 0.08166 0.09211 0.12607 0.14095 Eigenvalues --- 0.15513 0.15856 0.15981 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16032 0.16139 Eigenvalues --- 0.16301 0.17481 0.20313 0.22010 0.22440 Eigenvalues --- 0.22668 0.23066 0.23341 0.23667 0.23713 Eigenvalues --- 0.24045 0.24167 0.24617 0.24936 0.24985 Eigenvalues --- 0.25005 0.25026 0.25562 0.25905 0.26562 Eigenvalues --- 0.27124 0.28276 0.29402 0.32566 0.33591 Eigenvalues --- 0.34385 0.34446 0.34899 0.35155 0.35273 Eigenvalues --- 0.35306 0.35359 0.35447 0.35513 0.35611 Eigenvalues --- 0.35752 0.35881 0.35952 0.36443 0.38360 Eigenvalues --- 0.40704 0.41047 0.41552 0.41920 0.42310 Eigenvalues --- 0.43051 0.44175 0.44731 0.45347 0.45421 Eigenvalues --- 0.45833 0.46472 0.46556 0.46784 0.48184 Eigenvalues --- 0.48357 0.50462 0.51016 0.51546 0.52275 Eigenvalues --- 0.53817 0.54558 0.55793 0.56086 0.58781 Eigenvalues --- 0.60542 0.66696 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.60320707D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 0.89176 0.38925 -0.19045 -0.10130 0.01074 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023581 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36625 -0.00000 0.00001 -0.00002 -0.00001 3.36623 R2 3.20592 -0.00000 -0.00001 0.00001 -0.00000 3.20591 R3 2.53995 0.00000 0.00000 -0.00000 0.00000 2.53995 R4 2.57675 -0.00001 -0.00001 -0.00001 -0.00002 2.57673 R5 1.82643 0.00004 -0.00004 0.00007 0.00003 1.82646 R6 2.67057 -0.00002 0.00001 -0.00003 -0.00002 2.67055 R7 2.56924 -0.00000 0.00000 -0.00000 0.00000 2.56924 R8 2.49096 -0.00000 0.00000 0.00000 0.00000 2.49096 R9 2.55388 0.00000 -0.00001 0.00001 0.00001 2.55389 R10 2.49424 -0.00000 0.00000 -0.00001 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71626 -0.00001 0.00002 -0.00003 -0.00001 2.71624 R13 2.52971 -0.00001 0.00001 -0.00002 -0.00001 2.52970 R14 2.53926 -0.00001 0.00002 -0.00002 -0.00000 2.53926 R15 2.19704 -0.00001 0.00000 -0.00001 -0.00000 2.19703 R16 2.04305 0.00000 -0.00001 0.00001 0.00001 2.04306 R17 2.04035 0.00001 -0.00001 0.00002 0.00001 2.04036 R18 2.92396 -0.00001 0.00001 -0.00004 -0.00002 2.92394 R19 2.05611 0.00001 -0.00001 0.00002 0.00001 2.05613 R20 2.06569 0.00000 -0.00001 0.00001 0.00001 2.06569 R21 2.96171 0.00001 -0.00001 0.00005 0.00003 2.96175 R22 2.78388 0.00001 -0.00002 0.00002 -0.00000 2.78388 R23 2.64057 0.00000 -0.00001 0.00001 0.00001 2.64057 R24 2.63721 0.00001 -0.00000 0.00001 0.00001 2.63722 R25 2.62522 -0.00000 -0.00000 -0.00000 -0.00000 2.62522 R26 2.04738 0.00000 -0.00000 0.00001 0.00000 2.04738 R27 2.64738 -0.00001 0.00002 -0.00003 -0.00001 2.64737 R28 2.59644 -0.00001 0.00001 -0.00002 -0.00001 2.59643 R29 2.05825 0.00000 -0.00001 0.00001 0.00000 2.05825 R30 2.57837 0.00000 -0.00000 0.00000 0.00000 2.57837 R31 2.61950 0.00000 0.00001 -0.00001 -0.00000 2.61950 R32 2.04932 -0.00000 0.00001 -0.00001 -0.00000 2.04932 R33 2.63887 -0.00001 0.00000 -0.00001 -0.00001 2.63886 R34 2.04440 0.00000 -0.00000 0.00001 0.00001 2.04440 R35 2.77756 -0.00001 0.00001 -0.00002 -0.00001 2.77754 R36 2.64905 -0.00000 0.00000 -0.00001 -0.00001 2.64904 R37 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65013 R38 2.62017 -0.00001 0.00001 -0.00001 -0.00000 2.62017 R39 2.05117 0.00001 -0.00001 0.00002 0.00001 2.05118 R40 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64902 R41 2.05050 0.00000 -0.00001 0.00001 0.00001 2.05050 R42 2.64958 -0.00000 0.00000 -0.00001 -0.00000 2.64958 R43 2.70245 0.00001 -0.00001 0.00001 0.00001 2.70246 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05070 0.00000 -0.00001 0.00001 0.00001 2.05071 R46 2.04990 0.00000 -0.00000 0.00001 0.00001 2.04991 A1 1.55069 -0.00000 0.00001 -0.00001 0.00000 1.55069 A2 1.89326 0.00000 0.00002 -0.00001 0.00001 1.89326 A3 1.78641 0.00001 -0.00003 0.00005 0.00002 1.78642 A4 1.78332 -0.00000 -0.00002 0.00002 -0.00000 1.78332 A5 1.91604 0.00001 0.00000 0.00001 0.00001 1.91606 A6 2.10457 -0.00000 0.00000 -0.00001 -0.00001 2.10456 A7 2.25225 -0.00000 0.00000 -0.00002 -0.00002 2.25223 A8 1.95799 -0.00000 0.00001 -0.00002 -0.00001 1.95798 A9 2.01308 -0.00001 0.00003 -0.00004 -0.00001 2.01307 A10 2.14986 0.00000 -0.00001 0.00002 0.00000 2.14987 A11 2.12021 0.00000 -0.00002 0.00002 0.00001 2.12022 A12 1.92578 -0.00001 0.00002 -0.00004 -0.00002 1.92576 A13 2.21830 0.00000 0.00000 0.00001 0.00001 2.21831 A14 2.13910 0.00001 -0.00002 0.00003 0.00001 2.13911 A15 1.93385 -0.00001 0.00003 -0.00007 -0.00004 1.93381 A16 1.87913 0.00001 -0.00002 0.00003 0.00000 1.87914 A17 1.91931 0.00000 0.00002 -0.00002 -0.00001 1.91930 A18 1.92611 0.00000 -0.00001 0.00003 0.00002 1.92613 A19 1.88778 0.00000 0.00001 0.00000 0.00001 1.88779 A20 1.91792 -0.00000 -0.00002 0.00004 0.00001 1.91793 A21 1.82896 0.00000 -0.00000 0.00002 0.00001 1.82897 A22 1.94707 -0.00000 -0.00002 0.00002 0.00000 1.94707 A23 1.95952 0.00001 0.00003 -0.00000 0.00003 1.95954 A24 1.90221 -0.00000 0.00002 -0.00004 -0.00002 1.90219 A25 1.96170 0.00000 -0.00000 0.00002 0.00002 1.96171 A26 1.86528 -0.00000 -0.00002 -0.00002 -0.00003 1.86525 A27 2.08467 0.00000 -0.00001 0.00002 0.00001 2.08468 A28 2.11563 0.00000 0.00000 -0.00002 -0.00001 2.11561 A29 2.07721 -0.00000 0.00001 -0.00001 -0.00000 2.07721 A30 2.08152 -0.00001 0.00001 -0.00001 -0.00001 2.08151 A31 2.12969 0.00001 -0.00001 0.00003 0.00002 2.12971 A32 2.06919 -0.00000 0.00000 -0.00002 -0.00002 2.06917 A33 2.07106 0.00000 -0.00001 0.00001 0.00000 2.07107 A34 2.09154 -0.00001 0.00002 -0.00002 -0.00001 2.09153 A35 2.11895 0.00001 -0.00001 0.00002 0.00000 2.11896 A36 2.04930 0.00000 -0.00000 0.00000 -0.00000 2.04930 A37 2.07742 -0.00000 -0.00001 0.00001 0.00000 2.07742 A38 2.15444 -0.00000 0.00001 -0.00001 -0.00000 2.15444 A39 2.13747 -0.00000 0.00001 0.00000 0.00001 2.13748 A40 2.06998 0.00000 -0.00000 0.00001 0.00001 2.06999 A41 2.11495 -0.00000 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-3.11765 D41 1.91953 0.00000 0.00003 -0.00001 0.00002 1.91955 D42 -1.10654 0.00000 -0.00003 0.00007 0.00004 -1.10650 D43 -2.23962 -0.00000 0.00003 -0.00002 0.00001 -2.23961 D44 1.01749 -0.00000 -0.00003 0.00006 0.00003 1.01752 D45 0.12812 0.00000 -0.00003 -0.00011 -0.00013 0.12799 D46 -3.00567 0.00000 0.00001 -0.00014 -0.00013 -3.00581 D47 -1.92878 -0.00000 -0.00004 -0.00014 -0.00017 -1.92895 D48 1.22061 -0.00000 -0.00000 -0.00018 -0.00018 1.22044 D49 2.26836 0.00000 -0.00005 -0.00009 -0.00013 2.26823 D50 -0.86543 0.00000 -0.00001 -0.00012 -0.00014 -0.86557 D51 -3.05606 -0.00000 -0.00002 -0.00000 -0.00003 -3.05609 D52 0.00409 -0.00000 -0.00000 -0.00004 -0.00005 0.00405 D53 -0.02743 -0.00000 0.00003 -0.00008 -0.00005 -0.02748 D54 3.03272 -0.00000 0.00005 -0.00012 -0.00007 3.03265 D55 0.02798 -0.00000 0.00004 -0.00003 0.00001 0.02799 D56 3.10826 0.00000 0.00005 -0.00001 0.00004 3.10829 D57 -2.99857 0.00000 -0.00002 0.00005 0.00003 -2.99854 D58 0.08170 0.00000 -0.00001 0.00007 0.00006 0.08176 D59 3.14051 -0.00000 0.00002 -0.00005 -0.00003 3.14048 D60 -0.06259 0.00000 -0.00003 0.00003 -0.00000 -0.06259 D61 0.07752 -0.00000 0.00000 -0.00001 -0.00001 0.07751 D62 -3.12558 0.00000 -0.00005 0.00007 0.00002 -3.12556 D63 -3.10722 0.00000 -0.00005 0.00012 0.00007 -3.10715 D64 0.10038 0.00000 0.00001 0.00003 0.00004 0.10042 D65 0.09659 0.00000 -0.00000 0.00004 0.00004 0.09663 D66 -2.97899 -0.00000 0.00006 -0.00005 0.00001 -2.97899 D67 -0.04149 -0.00000 0.00002 -0.00006 -0.00003 -0.04152 D68 3.03094 0.00000 -0.00004 0.00004 0.00000 3.03094 D69 3.03161 0.00000 -0.00001 0.00002 0.00001 3.03163 D70 -0.04705 -0.00000 -0.00002 0.00000 -0.00001 -0.04707 D71 0.07548 0.00000 -0.00001 0.00005 0.00004 0.07553 D72 -3.12405 0.00000 0.00001 0.00004 0.00005 -3.12400 D73 -3.07376 0.00001 -0.00004 0.00009 0.00005 -3.07371 D74 0.00989 0.00000 -0.00002 0.00008 0.00006 0.00995 D75 0.00999 0.00000 0.00001 0.00000 0.00001 0.01000 D76 3.13354 0.00000 0.00000 -0.00000 0.00000 3.13354 D77 -3.10958 0.00000 0.00001 0.00001 0.00002 -3.10956 D78 0.01397 -0.00000 0.00000 0.00001 0.00001 0.01398 D79 -2.97077 0.00000 0.00008 0.00013 0.00021 -2.97056 D80 0.16891 0.00000 0.00007 0.00015 0.00022 0.16913 D81 0.18970 0.00000 0.00009 0.00013 0.00022 0.18993 D82 -2.95381 0.00000 0.00008 0.00016 0.00024 -2.95357 D83 -3.13630 0.00000 -0.00000 0.00002 0.00001 -3.13628 D84 0.02045 0.00000 0.00000 0.00002 0.00003 0.02048 D85 0.00721 -0.00000 0.00001 -0.00001 -0.00000 0.00721 D86 -3.11922 0.00000 0.00002 -0.00000 0.00001 -3.11921 D87 3.13668 -0.00000 0.00000 -0.00001 -0.00001 3.13667 D88 -0.00345 -0.00000 0.00001 -0.00002 -0.00001 -0.00346 D89 -0.00678 0.00000 -0.00001 0.00002 0.00001 -0.00678 D90 3.13628 0.00000 -0.00000 0.00000 -0.00000 3.13628 D91 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D92 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12418 0.00000 -0.00001 -0.00000 -0.00001 3.12417 D94 -0.01211 -0.00000 -0.00001 -0.00001 -0.00001 -0.01212 D95 -0.00270 -0.00000 -0.00001 -0.00000 -0.00001 -0.00271 D96 3.14149 -0.00000 -0.00001 -0.00002 -0.00003 3.14146 D97 3.13364 -0.00000 -0.00001 0.00000 -0.00001 3.13363 D98 -0.00536 -0.00000 -0.00001 -0.00002 -0.00002 -0.00539 D99 0.00312 0.00000 0.00001 0.00001 0.00001 0.00313 D100 -3.14003 -0.00000 0.00001 -0.00001 -0.00000 -3.14003 D101 -3.14107 0.00000 0.00000 0.00003 0.00003 -3.14104 D102 -0.00103 0.00000 0.00000 0.00001 0.00002 -0.00102 D103 0.00167 -0.00000 0.00000 -0.00002 -0.00001 0.00165 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D105 -3.13836 0.00000 0.00000 -0.00000 0.00000 -3.13836 D106 0.00174 0.00000 -0.00000 0.00001 0.00001 0.00175 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000902 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-1.694136D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191317 5.320961 7.767758 2 9 0 -0.082397 7.406736 1.299427 3 9 0 3.021130 10.139486 4.855435 4 8 0 2.705592 5.902739 5.080635 5 1 0 1.752779 5.743955 5.047513 6 7 0 4.791638 6.209696 1.519894 7 7 0 4.790172 8.215037 2.571204 8 7 0 4.681567 7.207230 3.465057 9 7 0 1.890399 7.702505 8.786329 10 7 0 -0.110486 9.178032 15.968463 11 6 0 4.856827 7.564377 1.424766 12 6 0 4.671398 6.023674 2.819310 13 6 0 4.424378 7.484250 4.851837 14 6 0 2.924338 7.295300 5.180857 15 6 0 2.068902 8.089403 4.134900 16 6 0 1.314020 7.388388 3.190833 17 6 0 0.639061 8.093196 2.202111 18 6 0 0.638485 9.493864 2.175213 19 6 0 1.425754 10.144599 3.094206 20 6 0 2.151336 9.479210 4.038884 21 6 0 2.570649 7.821812 6.510485 22 6 0 2.209470 7.097301 7.635707 23 6 0 1.755617 5.480919 9.399530 24 6 0 1.646825 6.822345 9.772008 25 6 0 1.277124 7.306216 11.109745 26 6 0 1.212203 6.442818 12.212199 27 6 0 0.854999 6.920244 13.463977 28 6 0 0.558636 8.280264 13.630006 29 6 0 0.626564 9.153658 12.535270 30 6 0 0.984210 8.666034 11.288057 31 6 0 0.189680 8.776246 14.919581 32 1 0 4.963746 8.086986 0.484388 33 1 0 4.574959 5.080570 3.336057 34 1 0 1.296369 6.305583 3.158646 35 1 0 -0.023280 10.008840 1.480102 36 1 0 2.582623 8.898449 6.639876 37 1 0 1.579890 4.605113 10.009847 38 1 0 1.454537 5.390356 12.103714 39 1 0 0.807897 6.250587 14.316467 40 1 0 0.397359 10.205694 12.670622 41 1 0 1.040714 9.330994 10.432868 42 1 0 4.727920 8.511046 5.045268 43 1 0 5.000077 6.801287 5.481945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166557 0.000000 3 F 5.691081 5.453897 0.000000 4 O 2.797065 4.932790 4.254445 0.000000 5 H 2.787646 4.492311 4.578897 0.966521 0.000000 6 N 6.825491 5.023717 5.450118 4.138198 4.679282 7 N 6.491063 5.100264 3.471416 3.998680 4.632938 8 N 5.317198 5.236898 3.645315 2.866403 3.636364 9 N 2.607641 7.748103 4.761235 4.199508 4.222985 10 N 9.350234 14.775618 11.585802 11.713354 11.598784 11 C 7.236810 4.943328 4.665883 4.555682 5.106207 12 C 5.579583 5.178944 4.879456 2.998768 3.682590 13 C 4.262508 5.739045 3.003231 2.346860 3.194426 14 C 3.335775 4.911046 2.864378 1.413195 1.948590 15 C 4.569126 3.624090 2.372498 2.466027 2.536518 16 C 5.098250 2.351113 3.640558 2.777585 2.518717 17 C 6.408682 1.344086 4.111165 4.165879 3.854298 18 C 7.148494 2.375453 3.643819 5.060691 4.853203 19 C 6.759856 3.604392 2.376379 4.855642 4.825766 20 C 5.585439 4.097479 1.363547 3.766111 3.889513 21 C 2.824692 5.862257 2.883355 2.396982 2.669585 22 C 1.781335 6.745134 4.200427 2.863828 2.956156 23 C 1.696497 8.526354 6.629673 4.442211 4.359959 24 C 2.562742 8.666969 6.088090 4.896494 4.847165 25 C 3.993228 9.904582 7.084164 6.352987 6.278341 26 C 4.687247 11.031487 8.429682 7.306237 7.218958 27 C 6.065507 12.210310 9.442597 8.645256 8.545556 28 C 6.766763 12.378091 9.301273 9.129830 9.028733 29 C 6.314048 11.392916 8.104670 8.394190 8.304273 30 C 5.003912 10.124041 6.906427 7.009355 6.933515 31 C 8.191101 13.691537 10.543366 10.554228 10.444894 32 H 8.269506 5.156606 5.205052 5.567376 6.051629 33 H 5.037807 5.590159 5.505954 2.685897 3.366580 34 H 4.797325 2.563245 4.533509 2.417071 2.022759 35 H 8.149556 2.609039 4.547347 6.104969 5.836956 36 H 3.771427 6.152068 2.217361 3.379444 3.629752 37 H 2.431717 9.299662 7.698988 5.219978 5.094272 38 H 4.398656 11.097773 8.806020 7.152015 7.071347 39 H 6.757488 13.098574 10.465804 9.435192 9.330755 40 H 7.149615 11.720427 8.244132 9.025036 8.936223 41 H 4.950462 9.401271 5.973564 6.570477 6.509680 42 H 4.901321 6.195964 2.366640 3.300656 4.063036 43 H 3.912217 6.609960 3.930944 2.496618 3.442619 6 7 8 9 10 6 N 0.000000 7 N 2.264210 0.000000 8 N 2.188801 1.351459 0.000000 9 N 7.965347 6.877438 6.029250 0.000000 10 N 15.543584 14.297915 13.534512 7.600248 0.000000 11 C 1.359581 1.319894 2.078715 7.937972 15.453065 12 C 1.318159 2.208559 1.348294 6.793949 14.342825 13 C 3.586254 2.422632 1.437375 4.684967 12.124903 14 C 4.250646 3.337296 2.457555 3.772834 11.363419 15 C 4.217209 3.141057 2.837769 4.670904 12.081724 16 C 4.034251 3.626420 3.383547 5.633867 12.980751 17 C 4.610520 4.169268 4.326871 6.713450 13.829358 18 C 5.335156 4.362192 4.820675 6.962981 13.817180 19 C 5.412125 3.913572 4.400679 6.211278 13.001568 20 C 4.899616 3.273481 3.448657 5.075726 12.145839 21 C 5.695412 4.538596 3.756104 2.378327 9.923768 22 C 6.697657 5.792974 4.849502 1.338660 8.896430 23 C 8.475683 7.956756 6.838077 2.308598 7.765428 24 C 8.852264 7.979462 7.009667 1.343717 6.858094 25 C 10.272265 9.277616 8.369068 2.435450 5.388534 26 C 11.277947 10.435104 9.441043 3.712593 4.831193 27 C 12.596156 11.653952 10.709967 4.854316 3.507452 28 C 12.994629 11.840914 11.021622 5.056541 2.592700 29 C 12.138916 10.839708 10.124248 4.213987 3.511503 30 C 10.767875 9.522199 8.774844 2.829878 4.833912 31 C 14.398501 13.189462 12.403427 6.454622 1.162620 32 H 2.150840 2.097933 3.120574 8.860898 16.330793 33 H 2.149494 3.233605 2.133235 6.617165 14.082623 34 H 3.861556 4.024645 3.516592 5.828814 13.203091 35 H 6.133394 5.251433 5.824486 7.896980 14.512424 36 H 6.190587 4.679148 4.164765 2.552786 9.713575 37 H 9.217880 8.869661 7.695823 3.344735 7.698965 38 H 11.127659 10.486850 9.398997 4.067069 5.633123 39 H 13.402393 12.556623 11.561729 5.819133 3.484603 40 H 12.633940 11.191862 10.587146 4.856218 3.491383 41 H 10.161351 8.781206 8.143499 2.466786 5.656100 42 H 4.210527 2.492487 2.049183 4.764536 11.965418 43 H 4.011393 3.242709 2.081845 4.626148 11.905202 11 12 13 14 15 11 C 0.000000 12 C 2.086361 0.000000 13 C 3.455178 2.515048 0.000000 14 C 4.232628 3.200961 1.547280 0.000000 15 C 3.923392 3.573653 2.535443 1.567289 0.000000 16 C 3.962505 3.643139 3.527386 2.561638 1.397331 17 C 4.321281 4.574231 4.660524 3.838236 2.404191 18 C 4.698990 5.359241 5.053301 4.369520 2.803387 19 C 4.606174 5.252789 4.377038 3.836453 2.391760 20 C 4.221360 4.447336 3.131689 2.582847 1.395556 21 C 5.581884 4.612073 2.510254 1.473168 2.442695 22 C 6.767751 5.514657 3.578474 2.564474 3.641383 23 C 8.806541 7.217732 5.640667 4.738680 5.883762 24 C 8.973917 7.624037 5.688673 4.788987 5.793149 25 C 10.328589 9.049715 7.007019 6.153467 7.063197 26 C 11.441586 10.018387 8.097998 7.286831 8.287818 27 C 12.703234 11.343619 9.339568 8.545930 9.480093 28 C 12.959739 11.784658 9.624648 8.829203 9.616359 29 C 11.994343 10.979862 8.731864 7.925948 8.589482 30 C 10.653419 9.607138 7.392990 6.552931 7.257873 31 C 14.330420 13.193901 10.998245 10.223224 10.968709 32 H 1.081139 3.129629 4.441714 5.181001 4.659009 33 H 3.146711 1.079711 2.845689 3.321575 3.996442 34 H 4.155451 3.403740 3.747078 2.778337 2.175291 35 H 5.458379 6.301985 6.125668 5.454112 3.887083 36 H 5.843726 5.217666 2.930718 2.194447 2.682046 37 H 9.653973 7.954468 6.556341 5.688918 6.847949 38 H 11.416737 9.846291 8.111354 7.329057 8.435893 39 H 13.576297 12.131066 10.206864 9.435577 10.422844 40 H 12.382758 11.524108 9.206332 8.423337 8.951609 41 H 9.941306 9.060160 6.782887 5.939337 6.501009 42 H 3.744441 3.338428 1.088055 2.179296 2.841994 43 H 4.130803 2.793267 1.093117 2.154854 3.473551 16 17 18 19 20 16 C 0.000000 17 C 1.389206 0.000000 18 C 2.433282 1.400927 0.000000 19 C 2.760166 2.371281 1.373972 0.000000 20 C 2.406621 2.753497 2.400459 1.364415 0.000000 21 C 3.575900 4.729351 5.032256 4.286850 3.005263 22 C 4.543508 5.742991 6.166725 5.524985 4.314394 23 C 6.510097 7.737798 8.339212 7.849574 6.699212 24 C 6.613852 7.741705 8.115730 7.461855 6.338941 25 C 7.919425 8.965066 9.220604 8.504550 7.448706 26 C 9.071357 10.161402 10.506147 9.843097 8.769533 27 C 10.294045 11.324843 11.580440 10.874483 9.851963 28 C 10.504398 11.429708 11.519179 10.734556 9.796110 29 C 9.534531 10.387440 10.365649 9.526508 8.638257 30 C 8.204035 9.110526 9.156897 8.337884 7.387418 31 C 11.863972 12.743726 12.772444 11.968281 11.078439 32 H 4.597106 4.653333 4.852431 4.854103 4.741559 33 H 3.997604 5.084589 6.026654 5.968281 5.071090 34 H 1.083427 2.131331 3.400748 3.841736 3.402601 35 H 3.403195 2.151670 1.089179 2.173353 3.399533 36 H 3.973102 4.911174 4.905855 3.932303 2.699713 37 H 7.369957 8.603059 9.282652 8.862040 7.728892 38 H 9.135170 10.296217 10.774036 10.186995 9.068943 39 H 11.195110 12.254849 12.568118 11.894714 10.856221 40 H 9.931963 10.682265 10.522284 9.631670 8.838049 41 H 7.503032 8.332996 8.269050 7.393657 6.491416 42 H 4.044009 4.997690 5.091820 4.168865 2.930689 43 H 4.379601 5.607566 6.099831 5.445623 4.167616 21 22 23 24 25 21 C 0.000000 22 C 1.386178 0.000000 23 C 3.806656 2.435107 0.000000 24 C 3.534108 2.226198 1.396423 0.000000 25 C 4.805439 3.603035 2.546665 1.469813 0.000000 26 C 6.021340 4.729394 3.021863 2.507482 1.401811 27 C 7.218541 5.986207 4.404827 3.777196 2.422720 28 C 7.412553 6.329003 5.212104 4.265422 2.795837 29 C 6.469259 5.544359 4.959500 3.756537 2.422476 30 C 5.104380 4.159549 3.782401 2.477227 1.402390 31 C 8.791636 7.742947 6.616820 5.695481 4.225917 32 H 6.489305 7.727022 9.826669 9.942896 11.273819 33 H 4.648511 5.305632 6.698856 7.282116 8.732665 34 H 3.893271 4.637310 6.311862 6.642772 8.013839 35 H 6.067644 7.166149 9.294292 9.038734 10.085894 36 H 1.084451 2.091663 4.469803 3.872490 4.921307 37 H 4.855336 3.499131 1.081852 2.230956 2.932132 38 H 6.200152 4.842176 2.722400 2.743067 2.165634 39 H 8.155329 6.878509 5.066244 4.656481 3.408459 40 H 6.953659 6.188394 5.904948 4.627114 3.408415 41 H 4.472519 3.765566 4.049933 2.664100 2.147971 42 H 2.697355 3.879644 6.080777 5.889561 7.080783 43 H 2.828690 3.537486 5.255223 5.445125 6.766644 26 27 28 29 30 26 C 0.000000 27 C 1.386536 0.000000 28 C 2.411128 1.401803 0.000000 29 C 2.792132 2.429572 1.402097 0.000000 30 C 2.418410 2.792688 2.411359 1.386084 0.000000 31 C 3.717575 2.450750 1.430081 2.453211 3.719058 32 H 12.422516 13.664290 13.865411 12.851953 11.527848 33 H 9.589042 10.945194 11.503663 10.807654 9.433098 34 H 9.054983 10.333076 10.681432 9.822487 8.470920 35 H 11.376327 12.406614 12.286039 11.107222 9.950585 36 H 6.241711 7.312068 7.303464 6.216668 4.920826 37 H 2.891834 4.220937 5.258825 5.289220 4.298806 38 H 1.085436 2.133148 3.388772 3.877399 3.408309 39 H 2.151363 1.085080 2.157070 3.410772 3.877723 40 H 3.877288 3.410723 2.157245 1.085189 2.150915 41 H 3.396614 3.877348 3.399724 2.150131 1.084764 42 H 8.246376 9.402384 9.546408 8.563539 7.280920 43 H 7.731287 8.994925 9.397056 8.626162 7.301740 31 32 33 34 35 31 C 0.000000 32 H 15.219776 0.000000 33 H 12.925429 4.161936 0.000000 34 H 12.068493 4.875932 3.504467 0.000000 35 H 13.497564 5.436488 6.991153 4.274704 0.000000 36 H 8.619433 6.649681 5.427783 4.527291 5.886167 37 H 6.590639 10.691506 7.330482 7.064767 10.223843 38 H 4.581837 12.433627 9.311541 8.993158 11.677990 39 H 2.669250 14.559184 11.667437 11.168643 13.401029 40 H 2.672876 13.185034 11.439115 10.319727 11.200153 41 H 4.600282 10.766151 8.995650 7.882434 9.041215 42 H 10.870511 4.586619 3.835749 4.494325 6.125985 43 H 10.775406 5.160418 2.783241 4.400102 7.178945 36 37 38 39 40 36 H 0.000000 37 H 5.549316 0.000000 38 H 6.590358 2.239776 0.000000 39 H 8.312092 4.674455 2.460572 0.000000 40 H 6.546309 6.312259 4.962509 4.303513 0.000000 41 H 4.117204 4.775313 4.300187 4.962404 2.487277 42 H 2.700955 7.057864 8.383042 10.316559 8.931496 43 H 3.403378 6.084633 7.642604 9.794204 9.189782 41 42 43 41 H 0.000000 42 H 6.579821 0.000000 43 H 6.825513 1.785506 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410790 0.0578684 0.0550303 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.6914427681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6464782943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000137 0.000040 0.000017 Rot= 1.000000 -0.000000 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1938 9. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459061 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005252 0.000005427 0.000000227 2 9 -0.000001775 0.000000177 -0.000001807 3 9 -0.000002967 0.000001082 -0.000003330 4 8 0.000022672 0.000019221 -0.000005645 5 1 -0.000023367 -0.000004153 -0.000001050 6 7 0.000002200 0.000005939 0.000004595 7 7 0.000001330 -0.000000352 0.000000116 8 7 0.000005327 0.000001181 0.000004367 9 7 0.000001284 -0.000002684 -0.000000977 10 7 -0.000002793 -0.000003620 -0.000005890 11 6 -0.000005882 -0.000003443 -0.000001099 12 6 -0.000003776 -0.000000916 -0.000001914 13 6 -0.000005448 0.000008526 -0.000006326 14 6 0.000013232 -0.000030268 0.000004580 15 6 -0.000007512 0.000008951 -0.000004521 16 6 -0.000002541 -0.000005182 0.000003170 17 6 0.000003683 0.000006725 0.000004301 18 6 0.000003487 -0.000008946 0.000003378 19 6 -0.000005090 0.000003711 -0.000004449 20 6 0.000002792 -0.000000980 0.000002802 21 6 -0.000006500 0.000006501 0.000006004 22 6 -0.000006121 -0.000002223 0.000005032 23 6 -0.000004401 0.000001426 0.000004058 24 6 0.000004343 -0.000003391 -0.000008336 25 6 0.000001138 -0.000000046 0.000000423 26 6 0.000000323 0.000003710 0.000005256 27 6 0.000001788 0.000000027 -0.000008078 28 6 -0.000002880 -0.000001266 -0.000003612 29 6 0.000001359 -0.000005263 -0.000001174 30 6 -0.000003147 0.000001604 0.000001732 31 6 0.000007357 0.000005187 0.000009763 32 1 -0.000000420 0.000000955 -0.000001722 33 1 0.000002159 -0.000002832 -0.000001327 34 1 -0.000000135 -0.000002137 -0.000001398 35 1 -0.000002587 0.000001901 -0.000000636 36 1 0.000004089 -0.000001990 0.000001189 37 1 -0.000000133 -0.000000090 0.000001591 38 1 0.000002889 -0.000003278 -0.000001394 39 1 0.000000698 -0.000001962 0.000002287 40 1 -0.000000891 0.000002226 0.000000657 41 1 0.000000354 0.000000768 -0.000000605 42 1 0.000001257 0.000003751 0.000002036 43 1 -0.000000647 -0.000003974 -0.000002275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030268 RMS 0.000005802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023939 RMS 0.000003139 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 DE= -1.71D-08 DEPred=-1.69D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.32D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00248 0.00545 0.00922 0.01006 0.01192 Eigenvalues --- 0.01384 0.01536 0.01584 0.01617 0.01790 Eigenvalues --- 0.01827 0.01836 0.02024 0.02058 0.02061 Eigenvalues --- 0.02098 0.02124 0.02132 0.02165 0.02166 Eigenvalues --- 0.02169 0.02180 0.02196 0.02199 0.02200 Eigenvalues --- 0.02213 0.02264 0.02328 0.02339 0.02404 Eigenvalues --- 0.02450 0.02497 0.02522 0.03256 0.03522 Eigenvalues --- 0.05329 0.05584 0.06197 0.06235 0.07486 Eigenvalues --- 0.08062 0.08170 0.09221 0.12661 0.14259 Eigenvalues --- 0.15599 0.15910 0.15976 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16012 0.16053 0.16163 Eigenvalues --- 0.16326 0.17485 0.20313 0.22017 0.22503 Eigenvalues --- 0.22685 0.22982 0.23410 0.23640 0.23721 Eigenvalues --- 0.23969 0.24411 0.24621 0.24943 0.24984 Eigenvalues --- 0.25010 0.25062 0.25579 0.25904 0.26085 Eigenvalues --- 0.27122 0.28886 0.29877 0.33172 0.33874 Eigenvalues --- 0.34387 0.34549 0.34896 0.35172 0.35267 Eigenvalues --- 0.35305 0.35334 0.35387 0.35517 0.35680 Eigenvalues --- 0.35750 0.35859 0.35964 0.36448 0.37844 Eigenvalues --- 0.40842 0.41012 0.41570 0.41610 0.42308 Eigenvalues --- 0.43052 0.43819 0.44546 0.45370 0.45457 Eigenvalues --- 0.45827 0.46508 0.46653 0.46879 0.47970 Eigenvalues --- 0.48546 0.50418 0.51201 0.51553 0.52265 Eigenvalues --- 0.53768 0.54069 0.54778 0.56056 0.56484 Eigenvalues --- 0.60400 0.67781 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.62364355D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.67344 -1.67344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061034 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36623 -0.00000 -0.00002 -0.00002 -0.00004 3.36619 R2 3.20591 0.00000 -0.00000 -0.00001 -0.00001 3.20590 R3 2.53995 0.00000 0.00000 0.00001 0.00001 2.53996 R4 2.57673 -0.00000 -0.00003 -0.00001 -0.00004 2.57669 R5 1.82646 0.00002 0.00005 -0.00001 0.00004 1.82650 R6 2.67055 -0.00001 -0.00003 -0.00001 -0.00004 2.67051 R7 2.56924 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49096 -0.00000 0.00001 0.00001 0.00001 2.49097 R9 2.55389 -0.00000 0.00001 -0.00001 0.00000 2.55389 R10 2.49424 0.00000 -0.00001 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00001 -0.00000 -0.00001 2.54790 R12 2.71624 -0.00000 -0.00002 0.00002 -0.00000 2.71624 R13 2.52970 -0.00001 -0.00002 0.00001 -0.00001 2.52969 R14 2.53926 -0.00001 -0.00001 0.00001 -0.00000 2.53926 R15 2.19703 -0.00001 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00001 -0.00000 0.00001 2.04306 R17 2.04036 0.00000 0.00002 -0.00001 0.00001 2.04037 R18 2.92394 -0.00000 -0.00004 0.00001 -0.00003 2.92391 R19 2.05613 0.00000 0.00002 -0.00001 0.00001 2.05614 R20 2.06569 0.00000 0.00001 -0.00000 0.00001 2.06570 R21 2.96175 0.00001 0.00005 0.00003 0.00008 2.96183 R22 2.78388 0.00001 -0.00000 -0.00001 -0.00002 2.78387 R23 2.64057 0.00000 0.00001 -0.00000 0.00001 2.64058 R24 2.63722 0.00000 0.00001 0.00000 0.00002 2.63724 R25 2.62522 -0.00000 -0.00000 -0.00000 -0.00001 2.62521 R26 2.04738 0.00000 0.00001 0.00000 0.00001 2.04739 R27 2.64737 -0.00001 -0.00002 0.00000 -0.00002 2.64735 R28 2.59643 -0.00000 -0.00002 0.00001 -0.00002 2.59641 R29 2.05825 0.00000 0.00001 -0.00000 0.00001 2.05826 R30 2.57837 0.00000 0.00000 0.00001 0.00001 2.57838 R31 2.61950 -0.00000 -0.00000 0.00000 0.00000 2.61950 R32 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63886 -0.00000 -0.00002 0.00000 -0.00002 2.63884 R34 2.04440 0.00000 0.00001 -0.00000 0.00001 2.04441 R35 2.77754 -0.00000 -0.00002 0.00000 -0.00002 2.77752 R36 2.64904 -0.00000 -0.00001 0.00000 -0.00001 2.64903 R37 2.65013 0.00000 -0.00001 -0.00000 -0.00001 2.65012 R38 2.62017 -0.00001 -0.00000 0.00000 -0.00000 2.62017 R39 2.05118 0.00000 0.00002 -0.00000 0.00001 2.05119 R40 2.64902 0.00000 -0.00000 -0.00000 -0.00000 2.64902 R41 2.05050 0.00000 0.00001 -0.00000 0.00001 2.05051 R42 2.64958 -0.00000 -0.00001 0.00000 -0.00001 2.64957 R43 2.70246 0.00000 0.00002 0.00000 0.00002 2.70248 R44 2.61932 -0.00000 0.00001 0.00000 0.00001 2.61932 R45 2.05071 0.00000 0.00001 -0.00000 0.00001 2.05072 R46 2.04991 0.00000 0.00001 -0.00000 0.00001 2.04992 A1 1.55069 -0.00000 0.00000 0.00001 0.00001 1.55070 A2 1.89326 0.00000 0.00001 0.00003 0.00004 1.89330 A3 1.78642 0.00000 0.00003 -0.00002 0.00001 1.78644 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00001 1.78331 A5 1.91606 -0.00000 0.00002 -0.00001 0.00002 1.91607 A6 2.10456 0.00000 -0.00001 0.00001 -0.00000 2.10456 A7 2.25223 -0.00000 -0.00003 -0.00000 -0.00003 2.25220 A8 1.95798 -0.00000 -0.00002 -0.00000 -0.00002 1.95796 A9 2.01307 -0.00000 -0.00002 0.00002 -0.00000 2.01306 A10 2.14987 -0.00000 0.00001 -0.00001 -0.00000 2.14986 A11 2.12022 0.00000 0.00001 -0.00001 0.00001 2.12023 A12 1.92576 -0.00000 -0.00003 0.00002 -0.00002 1.92574 A13 2.21831 -0.00000 0.00001 -0.00001 0.00001 2.21832 A14 2.13911 0.00000 0.00002 -0.00001 0.00001 2.13912 A15 1.93381 -0.00000 -0.00007 0.00003 -0.00004 1.93377 A16 1.87914 0.00000 0.00001 0.00000 0.00001 1.87915 A17 1.91930 -0.00000 -0.00001 -0.00002 -0.00003 1.91927 A18 1.92613 -0.00000 0.00003 0.00001 0.00004 1.92617 A19 1.88779 0.00000 0.00002 -0.00001 0.00000 1.88779 A20 1.91793 0.00000 0.00002 -0.00002 0.00001 1.91794 A21 1.82897 0.00000 0.00002 0.00001 0.00003 1.82900 A22 1.94707 -0.00000 0.00000 -0.00003 -0.00002 1.94705 A23 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2.10395 A60 2.07330 0.00000 0.00002 0.00001 0.00003 2.07333 A61 2.08916 0.00000 0.00001 -0.00001 -0.00000 2.08916 A62 2.10362 -0.00000 -0.00000 0.00000 0.00000 2.10362 A63 2.09039 -0.00000 -0.00001 0.00000 -0.00000 2.09039 A64 2.09628 0.00000 -0.00000 0.00001 0.00001 2.09629 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09501 -0.00000 -0.00000 -0.00001 -0.00001 2.09500 A67 2.08969 0.00000 -0.00000 -0.00001 -0.00001 2.08968 A68 2.09010 -0.00000 -0.00000 0.00001 0.00000 2.09010 A69 2.10340 0.00000 0.00001 0.00000 0.00001 2.10341 A70 2.10531 -0.00000 -0.00001 -0.00000 -0.00001 2.10530 A71 2.07518 0.00000 0.00000 0.00001 0.00001 2.07519 A72 2.10269 0.00000 0.00000 -0.00000 0.00000 2.10269 A73 3.14032 -0.00000 0.00000 0.00001 0.00001 3.14032 A74 3.14119 -0.00001 0.00087 -0.00107 -0.00020 3.14099 D1 -0.00558 0.00000 0.00001 0.00011 0.00013 -0.00545 D2 3.08255 -0.00000 0.00003 0.00010 0.00013 3.08267 D3 -0.00234 -0.00000 -0.00002 -0.00011 -0.00013 -0.00247 D4 3.11908 -0.00000 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0.00003 -0.00009 -2.46548 D23 -1.23924 0.00000 0.00003 0.00005 0.00008 -1.23917 D24 2.93616 -0.00000 0.00002 0.00001 0.00004 2.93619 D25 0.84683 -0.00000 -0.00000 0.00004 0.00004 0.84687 D26 0.01223 -0.00000 -0.00000 -0.00009 -0.00009 0.01214 D27 -3.07843 0.00000 -0.00002 -0.00007 -0.00009 -3.07852 D28 -0.01438 -0.00000 -0.00001 0.00000 -0.00001 -0.01440 D29 -3.13900 0.00000 0.00001 0.00005 0.00006 -3.13895 D30 1.20737 -0.00001 0.00016 -0.00013 0.00003 1.20740 D31 -0.87871 -0.00000 0.00016 -0.00012 0.00004 -0.87867 D32 -2.94307 0.00000 0.00024 -0.00008 0.00016 -2.94290 D33 -2.99612 -0.00000 0.00015 -0.00010 0.00005 -2.99607 D34 1.20098 0.00000 0.00015 -0.00009 0.00006 1.20104 D35 -0.86337 0.00000 0.00023 -0.00004 0.00018 -0.86319 D36 -0.89752 -0.00000 0.00020 -0.00011 0.00009 -0.89743 D37 -2.98361 0.00000 0.00021 -0.00011 0.00010 -2.98351 D38 1.23523 0.00000 0.00028 -0.00006 0.00022 1.23545 D39 -0.09160 0.00000 0.00004 0.00006 0.00010 -0.09150 D40 -3.11765 0.00000 0.00007 -0.00002 0.00005 -3.11760 D41 1.91955 0.00000 0.00004 0.00009 0.00013 1.91968 D42 -1.10650 0.00000 0.00007 0.00000 0.00008 -1.10642 D43 -2.23961 0.00000 0.00002 0.00010 0.00011 -2.23950 D44 1.01752 0.00000 0.00005 0.00001 0.00007 1.01759 D45 0.12799 0.00000 -0.00022 -0.00020 -0.00042 0.12757 D46 -3.00581 0.00000 -0.00023 -0.00013 -0.00036 -3.00617 D47 -1.92895 -0.00000 -0.00029 -0.00025 -0.00054 -1.92949 D48 1.22044 -0.00000 -0.00030 -0.00018 -0.00048 1.21995 D49 2.26823 -0.00000 -0.00022 -0.00027 -0.00049 2.26774 D50 -0.86557 -0.00000 -0.00023 -0.00020 -0.00043 -0.86600 D51 -3.05609 0.00000 -0.00005 -0.00003 -0.00007 -3.05616 D52 0.00405 -0.00000 -0.00008 -0.00005 -0.00013 0.00392 D53 -0.02748 0.00000 -0.00008 0.00005 -0.00003 -0.02751 D54 3.03265 -0.00000 -0.00012 0.00004 -0.00008 3.03257 D55 0.02799 0.00000 0.00002 0.00007 0.00008 0.02808 D56 3.10829 -0.00000 0.00006 0.00007 0.00013 3.10842 D57 -2.99854 0.00000 0.00005 -0.00002 0.00004 -2.99851 D58 0.08176 -0.00000 0.00009 -0.00001 0.00008 0.08184 D59 3.14048 -0.00000 -0.00005 0.00000 -0.00005 3.14043 D60 -0.06259 -0.00000 -0.00000 -0.00005 -0.00005 -0.06264 D61 0.07751 0.00000 -0.00002 0.00002 -0.00000 0.07751 D62 -3.12556 0.00000 0.00003 -0.00004 -0.00001 -3.12556 D63 -3.10715 0.00000 0.00012 -0.00005 0.00008 -3.10707 D64 0.10042 0.00000 0.00007 0.00003 0.00010 0.10053 D65 0.09663 0.00000 0.00007 0.00001 0.00008 0.09671 D66 -2.97899 0.00000 0.00002 0.00009 0.00011 -2.97888 D67 -0.04152 0.00000 -0.00006 0.00003 -0.00002 -0.04154 D68 3.03094 0.00000 0.00000 -0.00005 -0.00005 3.03088 D69 3.03163 -0.00000 0.00002 -0.00003 -0.00001 3.03162 D70 -0.04707 -0.00000 -0.00002 -0.00003 -0.00006 -0.04712 D71 0.07553 0.00000 0.00007 0.00010 0.00017 0.07570 D72 -3.12400 0.00000 0.00009 0.00009 0.00017 -3.12382 D73 -3.07371 0.00000 0.00008 0.00004 0.00011 -3.07360 D74 0.00995 0.00000 0.00009 0.00002 0.00011 0.01006 D75 0.01000 0.00000 0.00002 0.00009 0.00011 0.01011 D76 3.13354 0.00000 0.00000 0.00004 0.00004 3.13358 D77 -3.10956 0.00000 0.00004 0.00004 0.00008 -3.10948 D78 0.01398 -0.00000 0.00001 -0.00001 0.00001 0.01399 D79 -2.97056 0.00000 0.00035 0.00034 0.00070 -2.96986 D80 0.16913 0.00000 0.00038 0.00034 0.00072 0.16985 D81 0.18993 0.00000 0.00038 0.00040 0.00077 0.19070 D82 -2.95357 0.00000 0.00040 0.00040 0.00079 -2.95277 D83 -3.13628 0.00000 0.00002 0.00002 0.00004 -3.13625 D84 0.02048 0.00000 0.00005 0.00004 0.00009 0.02056 D85 0.00721 0.00000 -0.00000 0.00002 0.00002 0.00723 D86 -3.11921 0.00000 0.00002 0.00004 0.00006 -3.11915 D87 3.13667 -0.00000 -0.00001 -0.00002 -0.00003 3.13664 D88 -0.00346 -0.00000 -0.00002 -0.00001 -0.00003 -0.00349 D89 -0.00678 -0.00000 0.00001 -0.00002 -0.00001 -0.00679 D90 3.13628 -0.00000 -0.00000 -0.00001 -0.00001 3.13626 D91 -0.00251 -0.00000 0.00001 -0.00002 -0.00001 -0.00252 D92 -3.13881 0.00000 -0.00000 0.00001 0.00001 -3.13880 D93 3.12417 -0.00000 -0.00002 -0.00004 -0.00006 3.12412 D94 -0.01212 -0.00000 -0.00002 -0.00001 -0.00004 -0.01216 D95 -0.00271 0.00000 -0.00002 0.00001 -0.00000 -0.00271 D96 3.14146 0.00000 -0.00005 0.00005 0.00000 3.14146 D97 3.13363 -0.00000 -0.00001 -0.00001 -0.00002 3.13361 D98 -0.00539 0.00000 -0.00004 0.00002 -0.00002 -0.00540 D99 0.00313 -0.00000 0.00002 -0.00002 0.00001 0.00314 D100 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D101 -3.14104 -0.00000 0.00005 -0.00005 0.00000 -3.14104 D102 -0.00102 -0.00000 0.00003 -0.00003 -0.00000 -0.00102 D103 0.00165 0.00000 -0.00002 0.00002 -0.00000 0.00165 D104 -3.14142 0.00000 -0.00001 0.00001 0.00000 -3.14142 D105 -3.13836 0.00000 0.00000 0.00000 0.00001 -3.13835 D106 0.00175 0.00000 0.00001 -0.00000 0.00001 0.00176 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002508 0.000006 NO RMS Displacement 0.000610 0.000004 NO Predicted change in Energy=-1.311836D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191169 5.320706 7.767842 2 9 0 -0.082897 7.406969 1.300331 3 9 0 3.021826 10.139234 4.855632 4 8 0 2.706170 5.902466 5.080556 5 1 0 1.753344 5.743702 5.047128 6 7 0 4.791109 6.210019 1.519351 7 7 0 4.790062 8.215179 2.570997 8 7 0 4.681743 7.207217 3.464711 9 7 0 1.890911 7.702344 8.786353 10 7 0 -0.111230 9.178420 15.968010 11 6 0 4.856222 7.564716 1.424419 12 6 0 4.671312 6.023769 2.818782 13 6 0 4.424919 7.483998 4.851604 14 6 0 2.924967 7.294987 5.180925 15 6 0 2.069273 8.089247 4.135235 16 6 0 1.314070 7.388355 3.191327 17 6 0 0.638823 8.093303 2.202907 18 6 0 0.638228 9.493967 2.176209 19 6 0 1.425825 10.144578 3.094994 20 6 0 2.151746 9.479069 4.039335 21 6 0 2.571461 7.821435 6.510618 22 6 0 2.209917 7.097018 7.635783 23 6 0 1.755120 5.480799 9.399503 24 6 0 1.646829 6.822258 9.771973 25 6 0 1.277045 7.306261 11.109628 26 6 0 1.212407 6.443013 12.212210 27 6 0 0.855075 6.920537 13.463916 28 6 0 0.558313 8.280495 13.629726 29 6 0 0.625972 9.153739 12.534859 30 6 0 0.983743 8.666019 11.287716 31 6 0 0.189224 8.776580 14.919234 32 1 0 4.962816 8.087477 0.484084 33 1 0 4.575068 5.080573 3.335411 34 1 0 1.296384 6.305552 3.158951 35 1 0 -0.023817 10.009037 1.481430 36 1 0 2.583858 8.898059 6.640098 37 1 0 1.578871 4.605058 10.009774 38 1 0 1.455109 5.390614 12.103874 39 1 0 0.808197 6.251005 14.316522 40 1 0 0.396454 10.205731 12.670051 41 1 0 1.040045 9.330863 10.432417 42 1 0 4.728553 8.510751 5.045156 43 1 0 5.000763 6.800881 5.481418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166071 0.000000 3 F 5.691148 5.453874 0.000000 4 O 2.797352 4.932801 4.254460 0.000000 5 H 2.787992 4.491851 4.578910 0.966541 0.000000 6 N 6.825995 5.023604 5.449759 4.138085 4.678748 7 N 6.491489 5.100346 3.471052 3.998642 4.632611 8 N 5.317783 5.237006 3.645094 2.866395 3.636130 9 N 2.607627 7.747496 4.761089 4.199659 4.223388 10 N 9.350174 14.774290 11.585514 11.713508 11.599120 11 C 7.237203 4.943196 4.665445 4.555562 5.105680 12 C 5.580198 5.178942 4.879202 2.998687 3.682187 13 C 4.263087 5.739153 3.003159 2.346862 3.194397 14 C 3.335923 4.911090 2.864427 1.413174 1.948611 15 C 4.568973 3.624089 2.372504 2.466025 2.536324 16 C 5.097937 2.351113 3.640559 2.777588 2.518301 17 C 6.408243 1.344090 4.111142 4.165880 3.853878 18 C 7.148014 2.375446 3.643792 5.060681 4.852849 19 C 6.759512 3.604381 2.376361 4.855641 4.825537 20 C 5.585276 4.097484 1.363524 3.766115 3.889388 21 C 2.824691 5.862124 2.883401 2.397012 2.669849 22 C 1.781313 6.744704 4.200418 2.863985 2.956528 23 C 1.696492 8.525551 6.629655 4.442476 4.360308 24 C 2.562715 8.666174 6.087968 4.896694 4.847555 25 C 3.993192 9.903630 7.083958 6.353168 6.278722 26 C 4.687212 11.030691 8.429430 7.306436 7.219422 27 C 6.065464 12.209390 9.442318 8.645446 8.546001 28 C 6.766701 12.376921 9.300996 9.129984 9.029086 29 C 6.313987 11.391590 8.104433 8.394321 8.304543 30 C 5.003849 10.122785 6.906218 7.009480 6.933769 31 C 8.191047 13.690304 10.543080 10.554389 10.445252 32 H 8.269836 5.156410 5.204573 5.567251 6.051063 33 H 5.038560 5.590197 5.505786 2.685856 3.366281 34 H 4.797128 2.563202 4.533540 2.417134 2.022300 35 H 8.148963 2.609032 4.547321 6.104954 5.836574 36 H 3.771401 6.152077 2.217352 3.379453 3.630051 37 H 2.431731 9.298740 7.698987 5.220274 5.094586 38 H 4.398618 11.097193 8.805737 7.152212 7.071865 39 H 6.757460 13.097768 10.465510 9.435403 9.331255 40 H 7.149554 11.718933 8.243916 9.025149 8.936432 41 H 4.950394 9.399859 5.973395 6.570562 6.509827 42 H 4.901808 6.196136 2.366599 3.300672 4.063057 43 H 3.913116 6.610025 3.930954 2.496598 3.442669 6 7 8 9 10 6 N 0.000000 7 N 2.264206 0.000000 8 N 2.188788 1.351461 0.000000 9 N 7.965395 6.877408 6.029409 0.000000 10 N 15.543748 14.297918 13.534797 7.600234 0.000000 11 C 1.359580 1.319894 2.078711 7.937890 15.453015 12 C 1.318166 2.208569 1.348288 6.794126 14.343177 13 C 3.586228 2.422628 1.437372 4.685202 12.125271 14 C 4.250502 3.337223 2.457510 3.772841 11.363407 15 C 4.216959 3.140922 2.837706 4.670590 12.081203 16 C 4.034077 3.626426 3.383603 5.633440 12.979963 17 C 4.610367 4.169308 4.326950 6.712849 13.828164 18 C 5.334997 4.362211 4.820734 6.962266 13.815753 19 C 5.411889 3.913469 4.400657 6.210666 13.000405 20 C 4.899311 3.273247 3.448535 5.075330 12.145153 21 C 5.695284 4.538485 3.756076 2.378298 9.923734 22 C 6.697766 5.793056 4.849733 1.338654 8.896401 23 C 8.476189 7.957148 6.838669 2.308604 7.765369 24 C 8.852520 7.979612 7.010025 1.343716 6.858071 25 C 10.272478 9.277696 8.369381 2.435430 5.388522 26 C 11.278238 10.435190 9.441348 3.712517 4.831200 27 C 12.596422 11.654008 10.710260 4.854252 3.507459 28 C 12.994792 11.840923 11.021893 5.056514 2.592707 29 C 12.138998 10.839699 10.124515 4.214014 3.511496 30 C 10.767958 9.522211 8.775119 2.829918 4.833909 31 C 14.398662 13.189460 12.403698 6.454606 1.162618 32 H 2.150840 2.097941 3.120576 8.860734 16.330587 33 H 2.149510 3.233621 2.133240 6.617489 14.083192 34 H 3.861414 4.024693 3.516694 5.828563 13.202527 35 H 6.133310 5.251525 5.824594 7.896134 14.510637 36 H 6.190280 4.678808 4.164511 2.552709 9.713498 37 H 9.218550 8.870182 7.696551 3.344743 7.698874 38 H 11.128003 10.486936 9.399274 4.066936 5.633156 39 H 13.402718 12.556695 11.562028 5.819056 3.484611 40 H 12.633956 11.191827 10.587402 4.856280 3.491367 41 H 10.161343 8.781190 8.143756 2.466895 5.656100 42 H 4.210533 2.492511 2.049195 4.764692 11.965701 43 H 4.011365 3.242712 2.081824 4.626707 11.906040 11 12 13 14 15 11 C 0.000000 12 C 2.086375 0.000000 13 C 3.455161 2.515024 0.000000 14 C 4.232475 3.200849 1.547266 0.000000 15 C 3.923104 3.573493 2.535464 1.567332 0.000000 16 C 3.962311 3.643070 3.527470 2.561680 1.397334 17 C 4.321100 4.574192 4.660619 3.838275 2.404183 18 C 4.698795 5.359192 5.053389 4.369555 2.803375 19 C 4.605880 5.252670 4.377091 3.836496 2.391759 20 C 4.220986 4.447141 3.131678 2.582890 1.395566 21 C 5.581708 4.612010 2.510279 1.473160 2.442614 22 C 6.767771 5.514874 3.578776 2.564531 3.641173 23 C 8.806901 7.218371 5.641277 4.738799 5.883469 24 C 8.974025 7.624432 5.689087 4.789033 5.792801 25 C 10.328629 9.050081 7.007393 6.153478 7.062779 26 C 11.441681 10.018797 8.098297 7.286817 8.287451 27 C 12.703292 11.344018 9.339871 8.545911 9.479686 28 C 12.959703 11.784994 9.624992 8.829185 9.615869 29 C 11.994244 10.980147 8.732264 7.925950 8.588943 30 C 10.653337 9.607419 7.393402 6.552936 7.257343 31 C 14.330371 13.194242 10.998593 10.223212 10.968211 32 H 1.081143 3.129645 4.441706 5.180848 4.658701 33 H 3.146730 1.079716 2.845670 3.321503 3.996354 34 H 4.155303 3.403712 3.747203 2.778424 2.175328 35 H 5.458272 6.301992 6.125777 5.454142 3.887069 36 H 5.843351 5.217419 2.930492 2.194398 2.682035 37 H 9.654477 7.955269 6.557057 5.689066 6.847647 38 H 11.416876 9.846715 8.111563 7.329007 8.435581 39 H 13.576401 12.131501 10.207135 9.435557 10.422478 40 H 12.382598 11.524354 9.206763 8.423350 8.951029 41 H 9.941152 9.060376 6.783344 5.939351 6.500417 42 H 3.744465 3.338428 1.088062 2.179320 2.842075 43 H 4.130808 2.793219 1.093119 2.154847 3.473576 16 17 18 19 20 16 C 0.000000 17 C 1.389203 0.000000 18 C 2.433275 1.400918 0.000000 19 C 2.760169 2.371270 1.373962 0.000000 20 C 2.406637 2.753498 2.400458 1.364419 0.000000 21 C 3.575791 4.729205 5.032083 4.286719 3.005188 22 C 4.543194 5.742566 6.166241 5.524598 4.314162 23 C 6.509588 7.737073 8.338402 7.848955 6.698872 24 C 6.613327 7.740956 8.114860 7.461146 6.338512 25 C 7.918813 8.964176 9.219551 8.503677 7.448171 26 C 9.070851 10.160641 10.505205 9.842294 8.769030 27 C 10.293474 11.323978 11.579374 10.873579 9.851405 28 C 10.503678 11.428636 11.517898 10.733497 9.795469 29 C 9.533711 10.386237 10.364243 9.525364 8.637578 30 C 8.203234 9.109376 9.155569 8.336801 7.386766 31 C 11.863231 12.742605 12.771098 11.967174 11.077779 32 H 4.596877 4.653095 4.852170 4.853743 4.741144 33 H 3.997590 5.084597 6.026649 5.968222 5.070973 34 H 1.083431 2.131305 3.400727 3.841740 3.402636 35 H 3.403185 2.151664 1.089183 2.173344 3.399532 36 H 3.973108 4.911157 4.905802 3.932253 2.699679 37 H 7.369401 8.602251 9.281755 8.861370 7.728539 38 H 9.134788 10.295631 10.773270 10.186312 9.068493 39 H 11.194616 12.254077 12.567135 11.893866 10.855694 40 H 9.931054 10.680928 10.520732 9.630424 8.837327 41 H 7.502120 8.331709 8.267589 7.392478 6.490712 42 H 4.044149 4.997853 5.091987 4.168996 2.930742 43 H 4.379651 5.607630 6.099904 5.445687 4.167637 21 22 23 24 25 21 C 0.000000 22 C 1.386178 0.000000 23 C 3.806658 2.435100 0.000000 24 C 3.534082 2.226178 1.396415 0.000000 25 C 4.805393 3.603003 2.546644 1.469802 0.000000 26 C 6.021231 4.729316 3.021874 2.507450 1.401807 27 C 7.218444 5.986140 4.404813 3.777164 2.422708 28 C 7.412502 6.328962 5.212047 4.265393 2.795819 29 C 6.469268 5.544360 4.959428 3.756526 2.422469 30 C 5.104393 4.159552 3.782328 2.477219 1.402386 31 C 8.791596 7.742918 6.616769 5.695461 4.225907 32 H 6.489104 7.726983 9.826941 9.942909 11.273748 33 H 4.648517 5.305958 6.699664 7.282677 8.733218 34 H 3.893250 4.637131 6.311508 6.642429 8.013429 35 H 6.067439 7.165577 9.293301 9.037684 10.084614 36 H 1.084452 2.091642 4.469764 3.872417 4.921207 37 H 4.855348 3.499130 1.081858 2.230951 2.932111 38 H 6.199971 4.842044 2.722456 2.743014 2.165626 39 H 8.155211 6.878431 5.066257 4.656453 3.408453 40 H 6.953714 6.188425 5.904867 4.627114 3.408415 41 H 4.472595 3.765610 4.049844 2.664107 2.147975 42 H 2.697366 3.879886 6.081303 5.889892 7.081067 43 H 2.828833 3.538052 5.256254 5.445934 6.767439 26 27 28 29 30 26 C 0.000000 27 C 1.386536 0.000000 28 C 2.411126 1.401801 0.000000 29 C 2.792140 2.429574 1.402094 0.000000 30 C 2.418416 2.792689 2.411355 1.386087 0.000000 31 C 3.717581 2.450756 1.430090 2.453211 3.719060 32 H 12.422511 13.664235 13.865237 12.851704 11.527627 33 H 9.589646 10.945795 11.504206 10.808140 9.433567 34 H 9.054692 10.332727 10.680930 9.821877 8.470322 35 H 11.375168 12.405291 12.284455 11.105497 9.948976 36 H 6.241519 7.311892 7.303363 6.216663 4.920829 37 H 2.891903 4.220950 5.258748 5.289099 4.298688 38 H 1.085443 2.133171 3.388787 3.877413 3.408311 39 H 2.151366 1.085084 2.157071 3.410776 3.877728 40 H 3.877299 3.410727 2.157246 1.085192 2.150924 41 H 3.396623 3.877353 3.399724 2.150137 1.084768 42 H 8.246544 9.402559 9.546662 8.563892 7.281295 43 H 7.731965 8.995628 9.397848 8.627037 7.302622 31 32 33 34 35 31 C 0.000000 32 H 15.219579 0.000000 33 H 12.925984 4.161957 0.000000 34 H 12.067975 4.875745 3.504494 0.000000 35 H 13.495886 5.436322 6.991191 4.274671 0.000000 36 H 8.619346 6.649285 5.427621 4.527368 5.886094 37 H 6.590562 10.691917 7.331469 7.064364 10.222732 38 H 4.581864 12.433688 9.312155 8.992995 11.677046 39 H 2.669254 14.559183 11.668077 11.168378 13.399800 40 H 2.672871 13.184705 11.439562 10.319026 11.198240 41 H 4.600289 10.765847 8.996046 7.881720 9.039463 42 H 10.870767 4.586657 3.835741 4.494491 6.126175 43 H 10.776208 5.160437 2.783168 4.400185 7.179037 36 37 38 39 40 36 H 0.000000 37 H 5.549285 0.000000 38 H 6.590076 2.240016 0.000000 39 H 8.311880 4.674522 2.460605 0.000000 40 H 6.546379 6.312110 4.962526 4.303516 0.000000 41 H 4.117324 4.775164 4.300187 4.962413 2.487290 42 H 2.700659 7.058496 8.383090 10.316679 8.931912 43 H 3.403252 6.085803 7.643131 9.794848 9.190708 41 42 43 41 H 0.000000 42 H 6.580292 0.000000 43 H 6.826455 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410611 0.0578716 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7098520021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6648862883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000266 0.000111 0.000006 Rot= 1.000000 -0.000001 0.000002 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2846 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3040 2916. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459062 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002662 0.000001080 -0.000015335 2 9 -0.000001696 0.000000492 0.000001714 3 9 0.000006169 0.000004019 0.000003441 4 8 0.000002612 0.000003256 0.000000144 5 1 -0.000000719 0.000000741 0.000006961 6 7 -0.000009920 0.000001610 0.000004694 7 7 -0.000012423 -0.000002144 -0.000000421 8 7 0.000008884 0.000005877 0.000009024 9 7 -0.000001349 -0.000005203 0.000001710 10 7 0.000002886 -0.000000880 0.000000105 11 6 0.000012172 -0.000006485 -0.000001807 12 6 0.000003084 0.000000666 -0.000012389 13 6 0.000001809 0.000006754 -0.000003594 14 6 0.000001611 -0.000019393 -0.000001747 15 6 -0.000001186 0.000014514 0.000004388 16 6 -0.000002558 -0.000004413 0.000002458 17 6 0.000001635 -0.000002395 -0.000002664 18 6 0.000000452 -0.000002865 -0.000002730 19 6 -0.000000268 0.000007697 0.000002035 20 6 -0.000011711 -0.000011587 -0.000006280 21 6 0.000000434 0.000010998 0.000003452 22 6 0.000000785 -0.000001212 -0.000001316 23 6 0.000003955 -0.000002776 0.000009838 24 6 0.000000327 0.000002329 -0.000009126 25 6 -0.000002001 -0.000002780 0.000002173 26 6 -0.000000039 0.000000733 0.000006847 27 6 0.000002809 -0.000004626 -0.000004128 28 6 0.000000599 0.000002433 0.000005121 29 6 0.000002280 -0.000002961 -0.000004284 30 6 -0.000003068 0.000006748 0.000003019 31 6 -0.000003279 -0.000000814 -0.000002671 32 1 -0.000001174 -0.000000139 0.000001279 33 1 0.000001936 0.000001155 -0.000003952 34 1 0.000000803 0.000000229 0.000000078 35 1 -0.000001350 0.000000565 0.000000463 36 1 -0.000000215 -0.000001240 0.000001151 37 1 0.000001014 0.000002926 -0.000000307 38 1 0.000001784 0.000000994 -0.000000352 39 1 0.000001031 -0.000000068 0.000000365 40 1 -0.000000129 -0.000000203 0.000000128 41 1 -0.000000018 -0.000001258 0.000001397 42 1 -0.000001323 -0.000001276 0.000001457 43 1 -0.000001983 -0.000001097 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019393 RMS 0.000004849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025723 RMS 0.000003515 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 DE= -1.05D-08 DEPred=-1.31D-08 R= 7.98D-01 Trust test= 7.98D-01 RLast= 2.23D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00153 0.00545 0.00876 0.00952 0.01193 Eigenvalues --- 0.01385 0.01539 0.01583 0.01680 0.01791 Eigenvalues --- 0.01828 0.01840 0.02023 0.02058 0.02061 Eigenvalues --- 0.02112 0.02124 0.02133 0.02165 0.02166 Eigenvalues --- 0.02169 0.02191 0.02196 0.02199 0.02211 Eigenvalues --- 0.02222 0.02278 0.02329 0.02360 0.02418 Eigenvalues --- 0.02471 0.02497 0.02522 0.03250 0.04666 Eigenvalues --- 0.05285 0.05568 0.05906 0.06149 0.07510 Eigenvalues --- 0.08140 0.08177 0.09253 0.12690 0.14158 Eigenvalues --- 0.15657 0.15926 0.15974 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16012 0.16069 0.16180 Eigenvalues --- 0.16455 0.17563 0.20072 0.22038 0.22482 Eigenvalues --- 0.22919 0.23054 0.23543 0.23618 0.23747 Eigenvalues --- 0.24017 0.24488 0.24675 0.24928 0.24984 Eigenvalues --- 0.25014 0.25143 0.25540 0.25904 0.26709 Eigenvalues --- 0.27142 0.29255 0.30505 0.33791 0.34382 Eigenvalues --- 0.34500 0.34886 0.34990 0.35182 0.35278 Eigenvalues --- 0.35307 0.35350 0.35441 0.35515 0.35705 Eigenvalues --- 0.35787 0.35923 0.36265 0.36972 0.40590 Eigenvalues --- 0.40850 0.41332 0.41473 0.41660 0.42309 Eigenvalues --- 0.43340 0.43871 0.44679 0.45368 0.45633 Eigenvalues --- 0.45880 0.46514 0.46768 0.47232 0.48392 Eigenvalues --- 0.49436 0.51334 0.51557 0.52051 0.52242 Eigenvalues --- 0.53744 0.54304 0.54765 0.56368 0.56458 Eigenvalues --- 0.60857 0.68672 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.93743334D-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: 1.69930 -0.69930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046107 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36619 -0.00000 -0.00003 -0.00001 -0.00004 3.36616 R2 3.20590 0.00001 -0.00001 0.00001 0.00001 3.20591 R3 2.53996 -0.00000 0.00001 0.00000 0.00001 2.53997 R4 2.57669 0.00001 -0.00003 0.00001 -0.00002 2.57667 R5 1.82650 0.00000 0.00003 -0.00002 0.00001 1.82650 R6 2.67051 -0.00000 -0.00003 -0.00000 -0.00003 2.67048 R7 2.56923 -0.00001 -0.00000 -0.00001 -0.00001 2.56923 R8 2.49097 -0.00001 0.00001 -0.00000 0.00001 2.49098 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54790 0.00001 -0.00001 0.00001 0.00000 2.54790 R12 2.71624 0.00000 -0.00000 0.00002 0.00001 2.71625 R13 2.52969 -0.00000 -0.00001 0.00001 -0.00000 2.52969 R14 2.53926 -0.00000 -0.00000 0.00000 0.00000 2.53926 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00001 -0.00001 0.00000 2.04306 R17 2.04037 -0.00000 0.00001 -0.00001 -0.00000 2.04037 R18 2.92391 0.00000 -0.00002 0.00002 0.00000 2.92391 R19 2.05614 -0.00000 0.00001 -0.00001 -0.00000 2.05614 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96183 0.00000 0.00006 0.00000 0.00006 2.96189 R22 2.78387 0.00000 -0.00001 -0.00001 -0.00002 2.78385 R23 2.64058 0.00000 0.00000 -0.00000 0.00000 2.64058 R24 2.63724 -0.00000 0.00001 -0.00001 0.00000 2.63724 R25 2.62521 0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00001 -0.00000 0.00000 2.04739 R27 2.64735 0.00000 -0.00001 0.00001 -0.00000 2.64735 R28 2.59641 0.00000 -0.00001 0.00001 -0.00000 2.59641 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00001 0.00000 0.00001 2.57839 R31 2.61950 -0.00001 0.00000 -0.00000 -0.00000 2.61949 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63884 0.00000 -0.00001 0.00000 -0.00001 2.63884 R34 2.04441 -0.00000 0.00001 -0.00001 0.00000 2.04441 R35 2.77752 0.00001 -0.00001 0.00002 0.00000 2.77753 R36 2.64903 0.00000 -0.00001 0.00001 0.00000 2.64903 R37 2.65012 0.00000 -0.00001 0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05119 -0.00000 0.00001 -0.00001 0.00000 2.05119 R40 2.64902 0.00000 -0.00000 0.00000 -0.00000 2.64902 R41 2.05051 0.00000 0.00001 -0.00000 0.00000 2.05051 R42 2.64957 0.00000 -0.00000 0.00000 -0.00000 2.64957 R43 2.70248 -0.00000 0.00001 -0.00001 0.00000 2.70248 R44 2.61932 -0.00000 0.00000 -0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00001 -0.00001 0.00000 2.04992 A1 1.55070 -0.00000 0.00001 -0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00003 -0.00001 0.00002 1.89332 A3 1.78644 -0.00000 0.00001 -0.00001 -0.00000 1.78643 A4 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0.00001 0.00005 -3.11755 D41 1.91968 0.00000 0.00009 0.00006 0.00015 1.91983 D42 -1.10642 0.00000 0.00005 0.00005 0.00010 -1.10632 D43 -2.23950 0.00000 0.00008 0.00008 0.00016 -2.23934 D44 1.01759 0.00000 0.00005 0.00007 0.00012 1.01771 D45 0.12757 -0.00000 -0.00029 -0.00013 -0.00043 0.12714 D46 -3.00617 -0.00000 -0.00025 -0.00004 -0.00029 -3.00646 D47 -1.92949 -0.00000 -0.00038 -0.00011 -0.00049 -1.92999 D48 1.21995 -0.00000 -0.00034 -0.00002 -0.00036 1.21959 D49 2.26774 -0.00000 -0.00034 -0.00015 -0.00049 2.26725 D50 -0.86600 -0.00000 -0.00030 -0.00006 -0.00036 -0.86636 D51 -3.05616 0.00000 -0.00005 0.00004 -0.00001 -3.05617 D52 0.00392 0.00000 -0.00009 0.00003 -0.00006 0.00385 D53 -0.02751 0.00000 -0.00002 0.00005 0.00003 -0.02748 D54 3.03257 0.00000 -0.00006 0.00004 -0.00002 3.03255 D55 0.02808 0.00000 0.00006 0.00001 0.00007 0.02815 D56 3.10842 -0.00000 0.00009 -0.00004 0.00005 3.10847 D57 -2.99851 0.00000 0.00002 0.00000 0.00003 -2.99848 D58 0.08184 -0.00000 0.00006 -0.00005 0.00001 0.08185 D59 3.14043 0.00000 -0.00004 0.00003 -0.00001 3.14042 D60 -0.06264 -0.00000 -0.00004 -0.00001 -0.00005 -0.06269 D61 0.07751 0.00000 -0.00000 0.00004 0.00004 0.07755 D62 -3.12556 0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10707 -0.00000 0.00005 -0.00007 -0.00002 -3.10709 D64 0.10053 -0.00000 0.00007 -0.00002 0.00005 0.10058 D65 0.09671 -0.00000 0.00006 -0.00003 0.00003 0.09674 D66 -2.97888 0.00000 0.00007 0.00003 0.00010 -2.97878 D67 -0.04154 0.00000 -0.00002 0.00003 0.00001 -0.04153 D68 3.03088 -0.00000 -0.00004 -0.00002 -0.00006 3.03083 D69 3.03162 -0.00000 -0.00001 -0.00005 -0.00005 3.03157 D70 -0.04712 -0.00000 -0.00004 0.00001 -0.00003 -0.04715 D71 0.07570 0.00000 0.00012 -0.00001 0.00011 0.07581 D72 -3.12382 0.00000 0.00012 0.00004 0.00016 -3.12366 D73 -3.07360 -0.00000 0.00008 -0.00010 -0.00002 -3.07362 D74 0.01006 0.00000 0.00008 -0.00005 0.00003 0.01010 D75 0.01011 -0.00000 0.00008 -0.00015 -0.00007 0.01005 D76 3.13358 -0.00000 0.00003 -0.00011 -0.00008 3.13350 D77 -3.10948 -0.00000 0.00006 -0.00001 0.00005 -3.10943 D78 0.01399 0.00000 0.00001 0.00003 0.00003 0.01402 D79 -2.96986 0.00000 0.00049 0.00013 0.00061 -2.96925 D80 0.16985 0.00000 0.00050 0.00011 0.00061 0.17046 D81 0.19070 0.00000 0.00054 0.00009 0.00063 0.19133 D82 -2.95277 0.00000 0.00056 0.00007 0.00063 -2.95215 D83 -3.13625 -0.00000 0.00003 -0.00001 0.00002 -3.13623 D84 0.02056 0.00000 0.00006 0.00000 0.00006 0.02063 D85 0.00723 0.00000 0.00001 0.00001 0.00002 0.00725 D86 -3.11915 0.00000 0.00005 0.00002 0.00007 -3.11908 D87 3.13664 -0.00000 -0.00002 0.00000 -0.00002 3.13662 D88 -0.00349 0.00000 -0.00002 0.00001 -0.00001 -0.00351 D89 -0.00679 -0.00000 -0.00001 -0.00002 -0.00002 -0.00681 D90 3.13626 -0.00000 -0.00001 -0.00001 -0.00002 3.13625 D91 -0.00252 0.00000 -0.00001 0.00000 -0.00000 -0.00252 D92 -3.13880 0.00000 0.00001 0.00000 0.00001 -3.13879 D93 3.12412 -0.00000 -0.00004 -0.00001 -0.00005 3.12407 D94 -0.01216 -0.00000 -0.00003 -0.00001 -0.00004 -0.01220 D95 -0.00271 -0.00000 -0.00000 -0.00002 -0.00002 -0.00273 D96 3.14146 -0.00000 0.00000 -0.00002 -0.00002 3.14145 D97 3.13361 -0.00000 -0.00001 -0.00001 -0.00003 3.13358 D98 -0.00540 -0.00000 -0.00001 -0.00001 -0.00003 -0.00543 D99 0.00314 0.00000 0.00001 0.00001 0.00002 0.00316 D100 -3.14003 0.00000 -0.00000 0.00001 0.00001 -3.14002 D101 -3.14104 0.00000 0.00000 0.00001 0.00002 -3.14102 D102 -0.00102 0.00000 -0.00000 0.00001 0.00000 -0.00102 D103 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00166 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13835 0.00000 0.00001 0.00001 0.00001 -3.13833 D106 0.00176 0.00000 0.00001 0.00000 0.00001 0.00177 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001958 0.000006 NO RMS Displacement 0.000461 0.000004 NO Predicted change in Energy=-8.641723D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190862 5.320752 7.767689 2 9 0 -0.083521 7.407029 1.301252 3 9 0 3.022510 10.139172 4.855492 4 8 0 2.706575 5.902422 5.080683 5 1 0 1.753737 5.743703 5.047278 6 7 0 4.790804 6.210004 1.519003 7 7 0 4.790007 8.215126 2.570715 8 7 0 4.681939 7.207142 3.464435 9 7 0 1.891261 7.702401 8.786348 10 7 0 -0.111531 9.178431 15.967849 11 6 0 4.855942 7.564698 1.424102 12 6 0 4.671340 6.023719 2.818463 13 6 0 4.425366 7.483875 4.851392 14 6 0 2.925469 7.294914 5.180992 15 6 0 2.069549 8.089238 4.135488 16 6 0 1.313997 7.388368 3.191842 17 6 0 0.638533 8.093337 2.203586 18 6 0 0.638024 9.494000 2.176854 19 6 0 1.425935 10.144590 3.095385 20 6 0 2.152106 9.479052 4.039518 21 6 0 2.572144 7.821411 6.510703 22 6 0 2.210231 7.097050 7.635783 23 6 0 1.754729 5.480853 9.399330 24 6 0 1.646781 6.822317 9.771872 25 6 0 1.276930 7.306324 11.109508 26 6 0 1.212593 6.443128 12.212148 27 6 0 0.855174 6.920630 13.463836 28 6 0 0.558022 8.280512 13.629563 29 6 0 0.625400 9.153710 12.534642 30 6 0 0.983262 8.666014 11.287516 31 6 0 0.188822 8.776575 14.919051 32 1 0 4.962305 8.087485 0.483755 33 1 0 4.575246 5.080502 3.335081 34 1 0 1.296212 6.305565 3.159478 35 1 0 -0.024243 10.009096 1.482304 36 1 0 2.584894 8.898026 6.640231 37 1 0 1.578092 4.605131 10.009515 38 1 0 1.455646 5.390803 12.103862 39 1 0 0.808535 6.251145 14.316493 40 1 0 0.395585 10.205645 12.669778 41 1 0 1.039348 9.330820 10.432174 42 1 0 4.729098 8.510597 5.044950 43 1 0 5.001289 6.800689 5.481059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165206 0.000000 3 F 5.691195 5.453866 0.000000 4 O 2.797195 4.932806 4.254477 0.000000 5 H 2.787580 4.491646 4.578942 0.966544 0.000000 6 N 6.826166 5.023876 5.449530 4.138137 4.678668 7 N 6.491648 5.100572 3.470764 3.998653 4.632519 8 N 5.318076 5.237263 3.644934 2.866464 3.636126 9 N 2.607620 7.746850 4.761219 4.199597 4.223276 10 N 9.350151 14.773209 11.585755 11.713425 11.598941 11 C 7.237337 4.943506 4.665172 4.555604 5.105596 12 C 5.580481 5.179206 4.879045 2.998776 3.682178 13 C 4.263438 5.739290 3.003102 2.346873 3.194397 14 C 3.335860 4.911107 2.864467 1.413156 1.948612 15 C 4.568601 3.624088 2.372503 2.466041 2.536263 16 C 5.097284 2.351113 3.640559 2.777595 2.518122 17 C 6.407511 1.344094 4.111130 4.165885 3.853705 18 C 7.147358 2.375448 3.643778 5.060687 4.852718 19 C 6.759065 3.604388 2.376353 4.855661 4.825469 20 C 5.585000 4.097488 1.363515 3.766132 3.889359 21 C 2.824657 5.861966 2.883499 2.396987 2.669882 22 C 1.781294 6.744158 4.200514 2.863918 2.956398 23 C 1.696495 8.524563 6.629756 4.442346 4.359982 24 C 2.562708 8.665289 6.088099 4.896593 4.847333 25 C 3.993184 9.902669 7.084122 6.353074 6.278515 26 C 4.687212 11.029808 8.429527 7.306308 7.219238 27 C 6.065456 12.208447 9.442454 8.645327 8.545819 28 C 6.766677 12.375856 9.301217 9.129893 9.028884 29 C 6.313959 11.390457 8.104728 8.394264 8.304331 30 C 5.003824 10.121686 6.906494 7.009423 6.933548 31 C 8.191023 13.689203 10.543323 10.554303 10.445054 32 H 8.269909 5.156712 5.204258 5.567276 6.050947 33 H 5.038951 5.590465 5.505704 2.686003 3.366359 34 H 4.796442 2.563180 4.533553 2.417163 2.022080 35 H 8.148210 2.609031 4.547309 6.104955 5.836422 36 H 3.771381 6.152089 2.217486 3.379444 3.630161 37 H 2.431746 9.297604 7.699085 5.220136 5.094212 38 H 4.398619 11.096422 8.805733 7.152036 7.071688 39 H 6.757462 13.096882 10.465609 9.435271 9.331090 40 H 7.149523 11.717729 8.244284 9.025119 8.936219 41 H 4.950364 9.398699 5.973755 6.570541 6.509597 42 H 4.902149 6.196325 2.366557 3.300675 4.063063 43 H 3.913744 6.610123 3.930950 2.496577 3.442670 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188799 1.351460 0.000000 9 N 7.965482 6.877478 6.029587 0.000000 10 N 15.543924 14.298119 13.535091 7.600249 0.000000 11 C 1.359575 1.319896 2.078722 7.937945 15.453171 12 C 1.318169 2.208557 1.348289 6.794297 14.343445 13 C 3.586238 2.422638 1.437379 4.685438 12.125616 14 C 4.250490 3.337190 2.457531 3.772827 11.363419 15 C 4.216959 3.140901 2.837779 4.670324 12.080902 16 C 4.034243 3.626565 3.383812 5.632970 12.979322 17 C 4.610527 4.169455 4.327149 6.712296 13.827326 18 C 5.335070 4.362294 4.820874 6.961741 13.814953 19 C 5.411866 3.913450 4.400723 6.210304 12.999907 20 C 4.899224 3.273135 3.448529 5.075128 12.144937 21 C 5.695274 4.538439 3.756103 2.378304 9.923771 22 C 6.697850 5.793121 4.849907 1.338654 8.896407 23 C 8.476376 7.957332 6.838977 2.308607 7.765337 24 C 8.852663 7.979752 7.010281 1.343717 6.858065 25 C 10.272634 9.277856 8.369651 2.435436 5.388514 26 C 11.278355 10.435281 9.441534 3.712474 4.831198 27 C 12.596555 11.654128 10.710473 4.854228 3.507459 28 C 12.994965 11.841119 11.022189 5.056527 2.592709 29 C 12.139205 10.839960 10.124885 4.214072 3.511493 30 C 10.768156 9.522458 8.775483 2.829991 4.833907 31 C 14.398847 13.189674 12.404009 6.454625 1.162617 32 H 2.150834 2.097947 3.120587 8.860736 16.330680 33 H 2.149506 3.233611 2.133240 6.617738 14.083527 34 H 3.861666 4.024881 3.516958 5.828113 13.201873 35 H 6.133443 5.251664 5.824770 7.895509 14.509604 36 H 6.190191 4.678657 4.164416 2.552737 9.713588 37 H 9.218781 8.870412 7.696909 3.344742 7.698808 38 H 11.128055 10.486928 9.399348 4.066835 5.633167 39 H 13.402832 12.556776 11.562195 5.819015 3.484609 40 H 12.634195 11.192148 10.587832 4.856367 3.491361 41 H 10.161571 8.781500 8.144192 2.467031 5.656098 42 H 4.210563 2.492559 2.049206 4.764930 11.966094 43 H 4.011371 3.242742 2.081817 4.627126 11.906609 11 12 13 14 15 11 C 0.000000 12 C 2.086370 0.000000 13 C 3.455176 2.515026 0.000000 14 C 4.232462 3.200866 1.547266 0.000000 15 C 3.923104 3.573547 2.535519 1.567363 0.000000 16 C 3.962496 3.643272 3.527583 2.561697 1.397335 17 C 4.321296 4.574378 4.660732 3.838294 2.404177 18 C 4.698901 5.359305 5.053484 4.369579 2.803367 19 C 4.605864 5.252706 4.377162 3.836537 2.391763 20 C 4.220887 4.447116 3.131705 2.582927 1.395568 21 C 5.581679 4.612045 2.510314 1.473149 2.442535 22 C 6.767825 5.515040 3.579007 2.564510 3.640919 23 C 8.807054 7.218665 5.641644 4.738758 5.883095 24 C 8.974136 7.624671 5.689404 4.789005 5.792464 25 C 10.328755 9.050332 7.007724 6.153463 7.062446 26 C 11.441760 10.018990 8.098506 7.286744 8.287128 27 C 12.703392 11.344229 9.340113 8.545860 9.479368 28 C 12.959853 11.785261 9.625346 8.829188 9.615548 29 C 11.994438 10.980465 8.732722 7.926009 8.588623 30 C 10.653520 9.607731 7.393864 6.552993 7.257010 31 C 14.330537 13.194522 10.998961 10.223226 10.967898 32 H 1.081143 3.129641 4.441722 5.180820 4.658668 33 H 3.146722 1.079715 2.845675 3.321562 3.996456 34 H 4.155554 3.404000 3.747344 2.778454 2.175347 35 H 5.458450 6.302147 6.125888 5.454161 3.887056 36 H 5.843237 5.217356 2.930376 2.194388 2.682062 37 H 9.654671 7.955615 6.557468 5.689024 6.847242 38 H 11.416878 9.846822 8.111628 7.328857 8.435248 39 H 13.576475 12.131681 10.207313 9.435478 10.422169 40 H 12.382836 11.524712 9.207298 8.423455 8.950723 41 H 9.941375 9.060732 6.783911 5.939468 6.500084 42 H 3.744510 3.338434 1.088061 2.179328 2.842159 43 H 4.130828 2.793200 1.093120 2.154838 3.473617 16 17 18 19 20 16 C 0.000000 17 C 1.389202 0.000000 18 C 2.433274 1.400917 0.000000 19 C 2.760180 2.371275 1.373962 0.000000 20 C 2.406645 2.753499 2.400455 1.364424 0.000000 21 C 3.575653 4.729064 5.031959 4.286648 3.005155 22 C 4.542765 5.742089 6.165801 5.524295 4.313981 23 C 6.508899 7.736258 8.337657 7.848457 6.698589 24 C 6.612712 7.740220 8.114171 7.460680 6.338255 25 C 7.918178 8.963391 9.218808 8.503183 7.447915 26 C 9.070264 10.159924 10.504526 9.841835 8.768775 27 C 10.292869 11.323224 11.578659 10.873107 9.851159 28 C 10.503021 11.427793 11.517096 10.732985 9.795232 29 C 9.533022 10.385339 10.363384 9.524824 8.637350 30 C 8.202542 9.108489 9.154720 8.336255 7.386522 31 C 11.862570 12.741746 12.770280 11.966661 11.077553 32 H 4.597026 4.653263 4.852243 4.853679 4.741004 33 H 3.997813 5.084798 6.026787 5.968300 5.071004 34 H 1.083433 2.131291 3.400717 3.841751 3.402653 35 H 3.403178 2.151662 1.089184 2.173340 3.399527 36 H 3.973114 4.911177 4.905835 3.932307 2.699741 37 H 7.368638 8.601330 9.280913 8.860811 7.728226 38 H 9.134245 10.294990 10.772660 10.185874 9.068213 39 H 11.194045 12.253370 12.566463 11.893417 10.855449 40 H 9.930348 10.679983 10.519822 9.629868 8.837120 41 H 7.501397 8.330766 8.266679 7.391897 6.490474 42 H 4.044295 4.998017 5.092144 4.169127 2.930816 43 H 4.379727 5.607710 6.099981 5.445757 4.167675 21 22 23 24 25 21 C 0.000000 22 C 1.386177 0.000000 23 C 3.806645 2.435092 0.000000 24 C 3.534078 2.226170 1.396412 0.000000 25 C 4.805403 3.603000 2.546634 1.469803 0.000000 26 C 6.021173 4.729272 3.021892 2.507439 1.401807 27 C 7.218411 5.986110 4.404812 3.777156 2.422705 28 C 7.412532 6.328964 5.212013 4.265385 2.795810 29 C 6.469365 5.544399 4.959380 3.756529 2.422465 30 C 5.104492 4.159598 3.782282 2.477226 1.402385 31 C 8.791637 7.742925 6.616734 5.695456 4.225901 32 H 6.489049 7.726989 9.827031 9.942960 11.273811 33 H 4.648610 5.306204 6.700053 7.283002 8.733550 34 H 3.893134 4.636721 6.310795 6.641813 8.012793 35 H 6.067288 7.165067 9.292417 9.036858 10.083703 36 H 1.084453 2.091653 4.469774 3.872441 4.921252 37 H 4.855336 3.499124 1.081858 2.230943 2.932086 38 H 6.199827 4.841943 2.722509 2.742981 2.165618 39 H 8.155147 6.878386 5.066274 4.656444 3.408453 40 H 6.953862 6.188491 5.904809 4.627122 3.408413 41 H 4.472775 3.765700 4.049788 2.664124 2.147978 42 H 2.697380 3.880106 6.081681 5.890226 7.081426 43 H 2.828919 3.538455 5.256897 5.446491 6.768009 26 27 28 29 30 26 C 0.000000 27 C 1.386535 0.000000 28 C 2.411122 1.401800 0.000000 29 C 2.792141 2.429577 1.402094 0.000000 30 C 2.418421 2.792694 2.411354 1.386087 0.000000 31 C 3.717580 2.450757 1.430093 2.453209 3.719060 32 H 12.422538 13.664281 13.865325 12.851826 11.527737 33 H 9.589918 10.946081 11.504544 10.808526 9.433953 34 H 9.054101 10.332115 10.680263 9.821182 8.469631 35 H 11.374333 12.404398 12.283442 11.104409 9.947920 36 H 6.241474 7.311882 7.303445 6.216838 4.921007 37 H 2.891957 4.220957 5.258680 5.288995 4.298590 38 H 1.085444 2.133182 3.388792 3.877416 3.408309 39 H 2.151369 1.085085 2.157072 3.410779 3.877734 40 H 3.877301 3.410730 2.157246 1.085193 2.150925 41 H 3.396629 3.877359 3.399724 2.150138 1.084769 42 H 8.246755 9.402815 9.547062 8.564427 7.281831 43 H 7.732375 8.996076 9.398437 8.627754 7.303349 31 32 33 34 35 31 C 0.000000 32 H 15.219682 0.000000 33 H 12.926331 4.161949 0.000000 34 H 12.067301 4.875958 3.504808 0.000000 35 H 13.494838 5.436483 6.991360 4.274653 0.000000 36 H 8.619441 6.649154 5.427615 4.527383 5.886109 37 H 6.590490 10.692043 7.331916 7.063564 10.221724 38 H 4.581876 12.433649 9.312342 8.992453 11.676309 39 H 2.669254 14.559209 11.668331 11.167800 13.398960 40 H 2.672867 13.184865 11.439984 10.318312 11.197074 41 H 4.600287 10.765988 8.996472 7.881005 9.038332 42 H 10.871187 4.586710 3.835737 4.494650 6.126352 43 H 10.776810 5.160466 2.783124 4.400282 7.179129 36 37 38 39 40 36 H 0.000000 37 H 5.549295 0.000000 38 H 6.589923 2.240215 0.000000 39 H 8.311825 4.674574 2.460625 0.000000 40 H 6.546632 6.311980 4.962530 4.303518 0.000000 41 H 4.117627 4.775042 4.300184 4.962419 2.487293 42 H 2.700487 7.058925 8.383129 10.316853 8.932554 43 H 3.403155 6.086515 7.643355 9.795207 9.191513 41 42 43 41 H 0.000000 42 H 6.580972 0.000000 43 H 6.827303 1.785515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410467 0.0578736 0.0550355 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7206312808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6756660071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000424 0.000195 -0.000069 Rot= 1.000000 -0.000003 0.000001 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2886 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3365 2666. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459062 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004414 -0.000006190 -0.000004574 2 9 0.000000600 0.000001884 0.000003343 3 9 0.000007944 0.000003029 0.000007422 4 8 -0.000000787 -0.000001784 -0.000007113 5 1 0.000003188 0.000001808 0.000004565 6 7 -0.000000614 -0.000001561 0.000010624 7 7 -0.000001491 0.000002570 -0.000000425 8 7 -0.000000954 0.000005104 0.000004690 9 7 -0.000000513 -0.000004308 0.000002151 10 7 -0.000005007 -0.000001560 0.000000130 11 6 -0.000001391 -0.000002403 0.000000821 12 6 0.000001984 -0.000003093 -0.000012780 13 6 0.000000684 0.000003262 -0.000003773 14 6 0.000002598 -0.000008600 -0.000006464 15 6 0.000002908 0.000010760 0.000008615 16 6 -0.000002329 -0.000003415 -0.000000901 17 6 -0.000001752 -0.000006851 -0.000004432 18 6 -0.000001767 0.000000880 -0.000001291 19 6 0.000001942 0.000005350 0.000002598 20 6 -0.000013148 -0.000011872 -0.000011035 21 6 0.000001336 0.000013853 0.000000962 22 6 -0.000003886 0.000002574 -0.000000719 23 6 -0.000003463 -0.000002543 0.000008242 24 6 0.000004651 0.000003098 -0.000007068 25 6 -0.000000959 -0.000003871 0.000001613 26 6 0.000000921 0.000000450 0.000004940 27 6 0.000001597 -0.000004980 -0.000002949 28 6 -0.000006261 0.000002477 0.000005941 29 6 0.000001084 -0.000002645 -0.000004684 30 6 -0.000001786 0.000005769 0.000002507 31 6 0.000012041 0.000000446 -0.000002397 32 1 -0.000000915 0.000000568 0.000001857 33 1 0.000000438 0.000000325 -0.000003077 34 1 0.000001184 0.000000926 0.000000784 35 1 -0.000000505 -0.000000110 0.000000436 36 1 -0.000001122 -0.000000706 0.000000913 37 1 0.000000619 0.000002582 -0.000000302 38 1 0.000001477 0.000001318 -0.000000164 39 1 0.000000910 0.000000300 -0.000000213 40 1 -0.000000150 -0.000000717 0.000000098 41 1 0.000000219 -0.000001240 0.000001006 42 1 -0.000001890 -0.000000677 0.000000635 43 1 -0.000002047 -0.000000206 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013853 RMS 0.000004355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012055 RMS 0.000002300 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 DE= -8.86D-09 DEPred=-8.64D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.76D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00151 0.00545 0.00722 0.00946 0.01217 Eigenvalues --- 0.01378 0.01558 0.01586 0.01693 0.01791 Eigenvalues --- 0.01828 0.01845 0.02023 0.02057 0.02061 Eigenvalues --- 0.02113 0.02124 0.02134 0.02164 0.02166 Eigenvalues --- 0.02169 0.02191 0.02196 0.02200 0.02216 Eigenvalues --- 0.02225 0.02276 0.02329 0.02338 0.02418 Eigenvalues --- 0.02470 0.02498 0.02522 0.03260 0.05161 Eigenvalues --- 0.05324 0.05574 0.06093 0.06636 0.07515 Eigenvalues --- 0.08159 0.08167 0.09268 0.12675 0.14122 Eigenvalues --- 0.15653 0.15926 0.15961 0.15994 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16057 0.16194 Eigenvalues --- 0.16514 0.17539 0.20047 0.22047 0.22545 Eigenvalues --- 0.22947 0.23258 0.23577 0.23612 0.23811 Eigenvalues --- 0.24031 0.24554 0.24739 0.24917 0.24986 Eigenvalues --- 0.25040 0.25159 0.25531 0.25905 0.27064 Eigenvalues --- 0.27451 0.29274 0.30702 0.33726 0.34215 Eigenvalues --- 0.34432 0.34616 0.34897 0.35173 0.35276 Eigenvalues --- 0.35307 0.35358 0.35456 0.35536 0.35681 Eigenvalues --- 0.35769 0.35922 0.36131 0.37069 0.40473 Eigenvalues --- 0.41082 0.41477 0.41630 0.41899 0.42311 Eigenvalues --- 0.43587 0.43929 0.44694 0.45364 0.45708 Eigenvalues --- 0.45881 0.46517 0.46920 0.46971 0.48405 Eigenvalues --- 0.49190 0.51110 0.51497 0.52238 0.52855 Eigenvalues --- 0.53894 0.54771 0.55555 0.56266 0.57595 Eigenvalues --- 0.60961 0.69672 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.70106250D-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: 1.34949 -0.34949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029163 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36616 0.00001 -0.00001 0.00001 -0.00000 3.36616 R2 3.20591 0.00001 0.00000 0.00001 0.00001 3.20593 R3 2.53997 -0.00000 0.00000 0.00000 0.00000 2.53997 R4 2.57667 0.00001 -0.00001 0.00001 0.00000 2.57667 R5 1.82650 -0.00000 0.00000 0.00000 0.00001 1.82651 R6 2.67048 -0.00000 -0.00001 -0.00002 -0.00003 2.67045 R7 2.56923 -0.00000 -0.00000 0.00000 -0.00000 2.56922 R8 2.49098 -0.00001 0.00000 -0.00001 -0.00001 2.49097 R9 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54790 0.00001 0.00000 0.00001 0.00001 2.54790 R12 2.71625 -0.00000 0.00000 -0.00001 -0.00001 2.71625 R13 2.52969 0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53926 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04037 -0.00000 -0.00000 0.00000 0.00000 2.04037 R18 2.92391 -0.00000 0.00000 -0.00002 -0.00001 2.92389 R19 2.05614 -0.00000 -0.00000 -0.00000 -0.00000 2.05614 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96189 -0.00000 0.00002 0.00000 0.00002 2.96191 R22 2.78385 0.00001 -0.00001 0.00001 0.00001 2.78386 R23 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R24 2.63724 -0.00001 0.00000 -0.00001 -0.00001 2.63723 R25 2.62521 0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64735 0.00000 -0.00000 0.00000 0.00000 2.64735 R28 2.59641 0.00000 -0.00000 0.00000 0.00000 2.59641 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57839 -0.00000 0.00000 0.00000 0.00000 2.57839 R31 2.61949 0.00000 -0.00000 0.00001 0.00001 2.61950 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63884 -0.00000 -0.00000 -0.00000 -0.00001 2.63883 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77753 0.00000 0.00000 0.00000 0.00000 2.77753 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05119 -0.00000 0.00000 0.00000 0.00000 2.05119 R40 2.64902 0.00000 -0.00000 0.00000 0.00000 2.64902 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64957 0.00000 -0.00000 0.00000 0.00000 2.64957 R43 2.70248 -0.00000 0.00000 -0.00000 -0.00000 2.70248 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55071 A2 1.89332 -0.00000 0.00001 -0.00001 -0.00000 1.89332 A3 1.78643 0.00000 -0.00000 0.00001 0.00001 1.78644 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91606 -0.00000 -0.00001 0.00000 -0.00000 1.91606 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25219 0.00000 -0.00000 -0.00001 -0.00001 2.25218 A8 1.95795 0.00000 -0.00000 0.00001 0.00000 1.95795 A9 2.01306 0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14986 -0.00000 -0.00000 0.00000 0.00000 2.14986 A11 2.12024 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00001 -0.00000 1.92575 A13 2.21831 -0.00000 -0.00000 -0.00001 -0.00001 2.21830 A14 2.13912 0.00000 0.00000 0.00001 0.00002 2.13913 A15 1.93379 0.00000 0.00001 -0.00001 -0.00000 1.93378 A16 1.87916 0.00000 0.00000 0.00001 0.00002 1.87917 A17 1.91925 -0.00000 -0.00001 -0.00000 -0.00001 1.91924 A18 1.92618 -0.00000 0.00000 -0.00000 0.00000 1.92618 A19 1.88778 -0.00000 -0.00000 -0.00001 -0.00001 1.88776 A20 1.91794 0.00000 -0.00000 0.00001 0.00001 1.91795 A21 1.82903 -0.00000 0.00001 -0.00000 0.00001 1.82904 A22 1.94705 0.00000 0.00000 0.00001 0.00001 1.94707 A23 1.95961 0.00000 -0.00000 0.00004 0.00004 1.95965 A24 1.90221 0.00000 0.00001 -0.00001 -0.00000 1.90221 A25 1.96182 0.00000 0.00002 0.00000 0.00002 1.96184 A26 1.86502 -0.00000 -0.00004 -0.00004 -0.00007 1.86495 A27 2.08467 -0.00000 -0.00001 0.00000 -0.00000 2.08466 A28 2.11562 -0.00000 0.00000 -0.00001 -0.00001 2.11561 A29 2.07722 0.00000 0.00000 0.00000 0.00001 2.07723 A30 2.08149 -0.00000 -0.00000 -0.00001 -0.00001 2.08148 A31 2.12979 -0.00000 0.00001 -0.00000 0.00001 2.12979 A32 2.06910 0.00000 -0.00001 0.00001 0.00000 2.06910 A33 2.07106 0.00000 -0.00000 0.00000 0.00000 2.07107 A34 2.09153 0.00000 -0.00000 -0.00001 -0.00001 2.09152 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04931 0.00000 0.00000 0.00001 0.00001 2.04932 A37 2.07741 0.00000 -0.00000 -0.00000 -0.00000 2.07741 A38 2.15443 -0.00000 -0.00000 -0.00000 -0.00001 2.15442 A39 2.13747 -0.00000 -0.00000 -0.00001 -0.00002 2.13746 A40 2.07002 -0.00001 0.00000 -0.00002 -0.00001 2.07001 A41 2.11494 0.00000 -0.00000 0.00001 0.00000 2.11495 A42 2.09655 0.00000 -0.00000 0.00001 0.00001 2.09656 A43 2.22493 -0.00000 -0.00001 0.00000 -0.00000 2.22493 A44 2.04857 0.00000 -0.00000 -0.00000 -0.00000 2.04857 A45 2.00966 0.00000 0.00001 0.00000 0.00001 2.00967 A46 1.96568 -0.00000 0.00000 -0.00001 -0.00000 1.96568 A47 2.19449 0.00000 -0.00001 0.00001 0.00000 2.19449 A48 2.12176 -0.00000 0.00000 -0.00000 0.00000 2.12176 A49 1.94670 -0.00000 -0.00000 -0.00001 -0.00001 1.94670 A50 2.10370 0.00000 0.00001 0.00001 0.00001 2.10372 A51 2.23257 -0.00000 -0.00000 -0.00000 -0.00000 2.23257 A52 2.00364 0.00000 0.00000 0.00000 0.00001 2.00365 A53 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A54 2.18780 -0.00000 -0.00000 -0.00001 -0.00001 2.18778 A55 2.12308 0.00000 -0.00001 0.00000 -0.00000 2.12307 A56 2.08001 0.00000 0.00000 -0.00000 0.00000 2.08001 A57 2.08010 -0.00000 0.00000 -0.00000 0.00000 2.08011 A58 2.10581 0.00000 -0.00000 0.00000 0.00000 2.10581 A59 2.10393 -0.00000 -0.00001 -0.00001 -0.00001 2.10392 A60 2.07334 -0.00000 0.00001 0.00000 0.00001 2.07335 A61 2.08916 -0.00000 -0.00000 0.00000 -0.00000 2.08916 A62 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A65 2.09189 0.00000 -0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 -0.00000 0.00000 0.00000 2.08968 A68 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10530 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A71 2.07520 -0.00000 0.00000 -0.00000 0.00000 2.07520 A72 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A73 3.14032 -0.00000 -0.00000 -0.00001 -0.00001 3.14031 A74 3.14120 -0.00001 0.00007 -0.00016 -0.00009 3.14112 D1 -0.00552 0.00000 -0.00002 0.00004 0.00001 -0.00550 D2 3.08265 -0.00000 -0.00001 -0.00003 -0.00003 3.08262 D3 -0.00239 -0.00000 0.00002 -0.00004 -0.00001 -0.00241 D4 3.11894 -0.00000 -0.00001 -0.00002 -0.00003 3.11891 D5 -2.88681 -0.00000 0.00006 -0.00021 -0.00015 -2.88695 D6 -0.83101 -0.00000 0.00008 -0.00022 -0.00014 -0.83115 D7 1.26201 -0.00000 0.00003 -0.00023 -0.00020 1.26182 D8 0.00434 0.00000 -0.00003 0.00003 -0.00000 0.00434 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00001 -0.00002 -0.00001 -0.01285 D11 3.12768 -0.00000 0.00002 -0.00000 0.00002 3.12770 D12 -0.01349 0.00000 -0.00002 0.00001 -0.00002 -0.01351 D13 -3.01426 -0.00000 0.00001 0.00005 0.00006 -3.01420 D14 0.00567 -0.00000 0.00003 -0.00002 0.00001 0.00568 D15 -3.12779 0.00000 0.00000 0.00001 0.00001 -3.12778 D16 0.01749 0.00000 0.00001 0.00001 0.00002 0.01751 D17 -3.12309 -0.00000 -0.00000 -0.00001 -0.00001 -3.12310 D18 3.00287 -0.00000 -0.00003 -0.00003 -0.00007 3.00281 D19 -0.13771 -0.00000 -0.00004 -0.00005 -0.00009 -0.13780 D20 1.73155 -0.00000 -0.00004 -0.00012 -0.00017 1.73139 D21 -0.37630 -0.00000 -0.00005 -0.00012 -0.00018 -0.37647 D22 -2.46561 -0.00000 -0.00005 -0.00014 -0.00019 -2.46581 D23 -1.23916 -0.00000 0.00000 -0.00008 -0.00007 -1.23923 D24 2.93617 -0.00000 -0.00001 -0.00008 -0.00008 2.93609 D25 0.84686 -0.00000 -0.00000 -0.00010 -0.00010 0.84676 D26 0.01218 -0.00000 0.00001 -0.00002 -0.00001 0.01217 D27 -3.07852 0.00000 -0.00000 0.00003 0.00003 -3.07849 D28 -0.01438 -0.00000 0.00001 -0.00000 0.00000 -0.01438 D29 -3.13891 0.00000 0.00001 0.00002 0.00003 -3.13888 D30 1.20745 -0.00000 0.00002 -0.00007 -0.00005 1.20740 D31 -0.87866 -0.00000 0.00000 -0.00007 -0.00007 -0.87873 D32 -2.94281 0.00000 0.00003 -0.00002 0.00001 -2.94280 D33 -2.99599 0.00000 0.00003 -0.00006 -0.00003 -2.99603 D34 1.20108 -0.00000 0.00001 -0.00006 -0.00005 1.20103 D35 -0.86307 0.00000 0.00004 -0.00001 0.00003 -0.86304 D36 -0.89737 -0.00000 0.00002 -0.00005 -0.00003 -0.89739 D37 -2.98348 -0.00000 0.00001 -0.00006 -0.00005 -2.98352 D38 1.23556 0.00000 0.00004 -0.00001 0.00003 1.23559 D39 -0.09141 0.00000 0.00003 0.00003 0.00006 -0.09134 D40 -3.11755 0.00000 0.00002 0.00008 0.00010 -3.11745 D41 1.91983 -0.00000 0.00005 0.00003 0.00008 1.91990 D42 -1.10632 0.00000 0.00003 0.00008 0.00011 -1.10621 D43 -2.23934 -0.00000 0.00006 0.00000 0.00006 -2.23928 D44 1.01771 0.00000 0.00004 0.00005 0.00009 1.01780 D45 0.12714 0.00000 -0.00015 0.00007 -0.00008 0.12707 D46 -3.00646 0.00000 -0.00010 0.00009 -0.00001 -3.00647 D47 -1.92999 -0.00000 -0.00017 0.00005 -0.00012 -1.93011 D48 1.21959 0.00000 -0.00013 0.00007 -0.00006 1.21954 D49 2.26725 0.00000 -0.00017 0.00009 -0.00009 2.26716 D50 -0.86636 0.00000 -0.00013 0.00011 -0.00002 -0.86638 D51 -3.05617 0.00000 -0.00000 0.00004 0.00003 -3.05614 D52 0.00385 0.00000 -0.00002 0.00003 0.00001 0.00386 D53 -0.02748 0.00000 0.00001 -0.00001 -0.00000 -0.02748 D54 3.03255 -0.00000 -0.00001 -0.00002 -0.00003 3.03253 D55 0.02815 -0.00000 0.00003 -0.00003 -0.00001 0.02814 D56 3.10847 -0.00000 0.00002 -0.00005 -0.00003 3.10844 D57 -2.99848 0.00000 0.00001 0.00002 0.00003 -2.99845 D58 0.08185 -0.00000 0.00000 0.00000 0.00001 0.08185 D59 3.14042 0.00000 -0.00000 0.00001 0.00001 3.14043 D60 -0.06269 0.00000 -0.00002 0.00001 -0.00001 -0.06270 D61 0.07755 0.00000 0.00001 0.00001 0.00003 0.07758 D62 -3.12557 0.00000 -0.00000 0.00002 0.00001 -3.12555 D63 -3.10709 -0.00000 -0.00001 0.00001 0.00000 -3.10708 D64 0.10058 -0.00000 0.00002 -0.00001 0.00001 0.10058 D65 0.09674 -0.00000 0.00001 0.00001 0.00002 0.09676 D66 -2.97878 -0.00000 0.00003 -0.00002 0.00002 -2.97876 D67 -0.04153 -0.00000 0.00001 -0.00002 -0.00001 -0.04154 D68 3.03083 -0.00000 -0.00002 0.00000 -0.00002 3.03081 D69 3.03157 -0.00000 -0.00002 -0.00000 -0.00002 3.03155 D70 -0.04715 0.00000 -0.00001 0.00002 0.00000 -0.04715 D71 0.07581 0.00000 0.00004 0.00012 0.00016 0.07598 D72 -3.12366 0.00000 0.00006 0.00006 0.00011 -3.12355 D73 -3.07362 0.00000 -0.00001 0.00010 0.00010 -3.07352 D74 0.01010 0.00000 0.00001 0.00004 0.00005 0.01014 D75 0.01005 0.00000 -0.00002 0.00003 0.00001 0.01006 D76 3.13350 -0.00000 -0.00003 0.00001 -0.00002 3.13348 D77 -3.10943 0.00000 0.00002 0.00001 0.00003 -3.10940 D78 0.01402 -0.00000 0.00001 -0.00001 -0.00000 0.01402 D79 -2.96925 0.00000 0.00021 0.00009 0.00030 -2.96895 D80 0.17046 0.00000 0.00021 0.00009 0.00030 0.17076 D81 0.19133 0.00000 0.00022 0.00011 0.00033 0.19166 D82 -2.95215 0.00000 0.00022 0.00011 0.00033 -2.95182 D83 -3.13623 0.00000 0.00001 0.00001 0.00001 -3.13622 D84 0.02063 0.00000 0.00002 0.00001 0.00004 0.02066 D85 0.00725 0.00000 0.00001 0.00001 0.00001 0.00726 D86 -3.11908 0.00000 0.00002 0.00001 0.00004 -3.11904 D87 3.13662 -0.00000 -0.00001 -0.00001 -0.00001 3.13661 D88 -0.00351 -0.00000 -0.00000 -0.00000 -0.00001 -0.00352 D89 -0.00681 -0.00000 -0.00001 -0.00001 -0.00002 -0.00683 D90 3.13625 -0.00000 -0.00001 -0.00001 -0.00001 3.13624 D91 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D92 -3.13879 0.00000 0.00000 0.00000 0.00001 -3.13878 D93 3.12407 -0.00000 -0.00002 -0.00001 -0.00003 3.12404 D94 -0.01220 -0.00000 -0.00001 -0.00000 -0.00002 -0.01222 D95 -0.00273 0.00000 -0.00001 0.00000 -0.00001 -0.00273 D96 3.14145 0.00000 -0.00001 0.00000 -0.00000 3.14145 D97 3.13358 -0.00000 -0.00001 -0.00000 -0.00001 3.13357 D98 -0.00543 0.00000 -0.00001 -0.00000 -0.00001 -0.00544 D99 0.00316 -0.00000 0.00001 -0.00000 0.00000 0.00316 D100 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D101 -3.14102 -0.00000 0.00001 -0.00001 -0.00000 -3.14102 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00166 0.00000 0.00000 0.00001 0.00001 0.00166 D104 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D105 -3.13833 0.00000 0.00001 0.00000 0.00001 -3.13833 D106 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00178 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001493 0.000006 NO RMS Displacement 0.000292 0.000004 NO Predicted change in Energy=-4.204733D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191019 5.320721 7.767723 2 9 0 -0.083791 7.407359 1.301583 3 9 0 3.022968 10.139073 4.855509 4 8 0 2.706674 5.902385 5.080635 5 1 0 1.753820 5.743702 5.047431 6 7 0 4.790613 6.209849 1.518890 7 7 0 4.789803 8.214997 2.570548 8 7 0 4.681965 7.207026 3.464311 9 7 0 1.891387 7.702382 8.786336 10 7 0 -0.111985 9.178426 15.967686 11 6 0 4.855625 7.564544 1.423942 12 6 0 4.671357 6.023583 2.818367 13 6 0 4.425504 7.483769 4.851283 14 6 0 2.925634 7.294849 5.180991 15 6 0 2.069657 8.089283 4.135599 16 6 0 1.313926 7.388503 3.192027 17 6 0 0.638446 8.093566 2.203850 18 6 0 0.638095 9.494229 2.177138 19 6 0 1.426184 10.144728 3.095585 20 6 0 2.152372 9.479083 4.039632 21 6 0 2.572388 7.821364 6.510721 22 6 0 2.210392 7.097016 7.635789 23 6 0 1.754812 5.480843 9.399350 24 6 0 1.646863 6.822313 9.771861 25 6 0 1.276930 7.306334 11.109471 26 6 0 1.212892 6.443215 12.212189 27 6 0 0.855377 6.920717 13.463848 28 6 0 0.557828 8.280526 13.629468 29 6 0 0.624915 9.153650 12.534470 30 6 0 0.982879 8.665955 11.287372 31 6 0 0.188527 8.776593 14.918925 32 1 0 4.961806 8.087318 0.483568 33 1 0 4.575434 5.080362 3.335010 34 1 0 1.296026 6.305703 3.159643 35 1 0 -0.024196 10.009410 1.482673 36 1 0 2.585218 8.897977 6.640252 37 1 0 1.578117 4.605138 10.009541 38 1 0 1.456280 5.390959 12.103979 39 1 0 0.808975 6.251295 14.316568 40 1 0 0.394795 10.205529 12.669525 41 1 0 1.038744 9.330704 10.431972 42 1 0 4.729283 8.510477 5.044836 43 1 0 5.001440 6.800546 5.480901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165179 0.000000 3 F 5.691191 5.453861 0.000000 4 O 2.797262 4.932837 4.254439 0.000000 5 H 2.787480 4.491765 4.578958 0.966547 0.000000 6 N 6.826152 5.024049 5.449439 4.138038 4.678676 7 N 6.491621 5.100438 3.470565 3.998517 4.632433 8 N 5.318112 5.237361 3.644804 2.866420 3.636154 9 N 2.607616 7.746605 4.761233 4.199631 4.223122 10 N 9.350140 14.772679 11.585821 11.713460 11.598729 11 C 7.237294 4.943430 4.665027 4.555455 5.105520 12 C 5.580521 5.179469 4.878974 2.998753 3.682265 13 C 4.263487 5.739334 3.002959 2.346860 3.194402 14 C 3.335869 4.911121 2.864441 1.413142 1.948600 15 C 4.568587 3.624087 2.372490 2.466051 2.536325 16 C 5.097255 2.351116 3.640554 2.777613 2.518214 17 C 6.407483 1.344095 4.111124 4.165902 3.853813 18 C 7.147334 2.375446 3.643777 5.060697 4.852822 19 C 6.759061 3.604394 2.376360 4.855673 4.825566 20 C 5.584992 4.097484 1.363517 3.766127 3.889418 21 C 2.824662 5.861894 2.883492 2.397010 2.669822 22 C 1.781294 6.744017 4.200518 2.863957 2.956267 23 C 1.696502 8.524421 6.629767 4.442413 4.359849 24 C 2.562704 8.665048 6.088110 4.896638 4.847172 25 C 3.993181 9.902345 7.084144 6.353117 6.278341 26 C 4.687217 11.029610 8.429501 7.306363 7.219118 27 C 6.065457 12.208175 9.442445 8.645377 8.545679 28 C 6.766670 12.375413 9.301262 9.129931 9.028689 29 C 6.313945 11.389888 8.104823 8.394289 8.304090 30 C 5.003811 10.121158 6.906585 7.009449 6.933309 31 C 8.191014 13.688716 10.543375 10.554339 10.444853 32 H 8.269839 5.156505 5.204100 5.567098 6.050831 33 H 5.039063 5.590896 5.505690 2.686111 3.366588 34 H 4.796416 2.563187 4.533543 2.417189 2.022168 35 H 8.148180 2.609025 4.547312 6.104969 5.836533 36 H 3.771385 6.151986 2.217488 3.379456 3.630117 37 H 2.431760 9.297469 7.699096 5.220211 5.094088 38 H 4.398624 11.096371 8.805647 7.152091 7.071621 39 H 6.757469 13.096692 10.465573 9.435330 9.330985 40 H 7.149506 11.717035 8.244426 9.025137 8.935948 41 H 4.950346 9.398050 5.973905 6.570553 6.509316 42 H 4.902188 6.196329 2.366364 3.300663 4.063057 43 H 3.913810 6.610181 3.930805 2.496569 3.442652 6 7 8 9 10 6 N 0.000000 7 N 2.264200 0.000000 8 N 2.188796 1.351461 0.000000 9 N 7.965484 6.877471 6.029648 0.000000 10 N 15.543989 14.298217 13.535241 7.600262 0.000000 11 C 1.359574 1.319896 2.078721 7.937919 15.453227 12 C 1.318165 2.208560 1.348293 6.794354 14.343569 13 C 3.586227 2.422635 1.437376 4.685529 12.125802 14 C 4.250453 3.337096 2.457519 3.772832 11.363440 15 C 4.216994 3.140761 2.837808 4.670206 12.080731 16 C 4.034348 3.626437 3.383897 5.632786 12.979003 17 C 4.610646 4.169290 4.327212 6.712079 13.826903 18 C 5.335152 4.362096 4.820891 6.961534 13.814541 19 C 5.411897 3.913242 4.400700 6.210163 12.999642 20 C 4.899219 3.272944 3.448489 5.075035 12.144800 21 C 5.695250 4.538373 3.756106 2.378307 9.923793 22 C 6.697840 5.793091 4.849949 1.338652 8.896415 23 C 8.476389 7.957342 6.839051 2.308609 7.765314 24 C 8.852672 7.979758 7.010351 1.343716 6.858066 25 C 10.272657 9.277884 8.369742 2.435439 5.388513 26 C 11.278350 10.435264 9.441570 3.712455 4.831194 27 C 12.596564 11.654134 10.710531 4.854218 3.507456 28 C 12.995010 11.841183 11.022310 5.056536 2.592708 29 C 12.139275 10.840069 10.125056 4.214099 3.511497 30 C 10.768219 9.522555 8.775648 2.830025 4.833910 31 C 14.398899 13.189751 12.404140 6.454634 1.162616 32 H 2.150834 2.097945 3.120586 8.860678 16.330701 33 H 2.149496 3.233619 2.133253 6.617859 14.083697 34 H 3.861786 4.024787 3.517070 5.827936 13.201552 35 H 6.133544 5.251474 5.824792 7.895273 14.509095 36 H 6.190165 4.678583 4.164403 2.552749 9.713629 37 H 9.218806 8.870436 7.696995 3.344740 7.698760 38 H 11.128003 10.486843 9.399309 4.066786 5.633169 39 H 13.402825 12.556755 11.562221 5.818997 3.484602 40 H 12.634292 11.192303 10.588050 4.856407 3.491365 41 H 10.161658 8.781642 8.144407 2.467094 5.656102 42 H 4.210576 2.492604 2.049215 4.765028 11.966314 43 H 4.011346 3.242779 2.081808 4.627272 11.906893 11 12 13 14 15 11 C 0.000000 12 C 2.086370 0.000000 13 C 3.455170 2.515022 0.000000 14 C 4.232377 3.200883 1.547259 0.000000 15 C 3.923015 3.573662 2.535521 1.567376 0.000000 16 C 3.962416 3.643483 3.527623 2.561709 1.397337 17 C 4.321194 4.574585 4.660748 3.838300 2.404171 18 C 4.698781 5.359455 5.053461 4.369581 2.803357 19 C 4.605736 5.252793 4.377112 3.836546 2.391766 20 C 4.220766 4.447163 3.131643 2.582928 1.395563 21 C 5.581616 4.612066 2.510327 1.473153 2.442482 22 C 6.767783 5.515084 3.579074 2.564516 3.640842 23 C 8.807041 7.218734 5.641739 4.738775 5.883040 24 C 8.974119 7.624736 5.689504 4.789011 5.792358 25 C 10.328755 9.050413 7.007846 6.153473 7.062316 26 C 11.441728 10.019029 8.098553 7.286735 8.287031 27 C 12.703378 11.344285 9.340187 8.545856 9.479253 28 C 12.959883 11.785364 9.625501 8.829204 9.615391 29 C 11.994498 10.980603 8.732945 7.926039 8.588433 30 C 10.653569 9.607864 7.394084 6.553024 7.256824 31 C 14.330576 13.194632 10.999126 10.223242 10.967732 32 H 1.081143 3.129641 4.441715 5.180713 4.658526 33 H 3.146720 1.079716 2.845686 3.321662 3.996682 34 H 4.155488 3.404250 3.747415 2.778467 2.175351 35 H 5.458339 6.302310 6.125866 5.454164 3.887046 36 H 5.843173 5.217366 2.930366 2.194389 2.681990 37 H 9.654670 7.955696 6.557572 5.689046 6.847195 38 H 11.416795 9.846802 8.111581 7.328817 8.435180 39 H 13.576443 12.131713 10.207344 9.435466 10.422074 40 H 12.382929 11.524885 9.207579 8.423500 8.950506 41 H 9.941454 9.060899 6.784202 5.939517 6.499863 42 H 3.744546 3.338437 1.088060 2.179321 2.842134 43 H 4.130844 2.793154 1.093121 2.154821 3.473620 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433275 1.400918 0.000000 19 C 2.760196 2.371284 1.373963 0.000000 20 C 2.406647 2.753493 2.400447 1.364426 0.000000 21 C 3.575587 4.728992 5.031889 4.286603 3.005117 22 C 4.542647 5.741959 6.165681 5.524218 4.313926 23 C 6.508794 7.736136 8.337545 7.848393 6.698548 24 C 6.612536 7.740011 8.113973 7.460550 6.338171 25 C 7.917957 8.963117 9.218544 8.503007 7.447808 26 C 9.070121 10.159749 10.504348 9.841705 8.768683 27 C 10.292686 11.322993 11.578427 10.872946 9.851054 28 C 10.502741 11.427432 11.516744 10.732753 9.795104 29 C 9.532666 10.384876 10.362938 9.524537 8.637204 30 C 8.202201 9.108054 9.154304 8.335987 7.386381 31 C 11.862270 12.741353 12.769896 11.966410 11.077418 32 H 4.596860 4.653048 4.852016 4.853473 4.740836 33 H 3.998174 5.085154 6.027066 5.968493 5.071141 34 H 1.083432 2.131292 3.400719 3.841765 3.402653 35 H 3.403177 2.151662 1.089185 2.173338 3.399520 36 H 3.973028 4.911075 4.905730 3.932228 2.699678 37 H 7.368543 8.601217 9.280808 8.860753 7.728191 38 H 9.134185 10.294925 10.772577 10.185794 9.068131 39 H 11.193910 12.253202 12.566287 11.893285 10.855355 40 H 9.929925 10.679425 10.519284 9.629528 8.836960 41 H 7.500978 8.330230 8.266168 7.391571 6.490315 42 H 4.044304 4.997996 5.092080 4.169031 2.930717 43 H 4.379772 5.607734 6.099964 5.445709 4.167614 21 22 23 24 25 21 C 0.000000 22 C 1.386182 0.000000 23 C 3.806658 2.435101 0.000000 24 C 3.534082 2.226169 1.396409 0.000000 25 C 4.805410 3.603003 2.546626 1.469805 0.000000 26 C 6.021151 4.729260 3.021904 2.507438 1.401807 27 C 7.218398 5.986102 4.404812 3.777155 2.422705 28 C 7.412547 6.328970 5.211996 4.265386 2.795809 29 C 6.469404 5.544416 4.959350 3.756530 2.422462 30 C 5.104535 4.159618 3.782255 2.477230 1.402385 31 C 8.791653 7.742931 6.616716 5.695457 4.225899 32 H 6.488962 7.726917 9.826988 9.942911 11.273778 33 H 4.648701 5.306319 6.700187 7.283129 8.733689 34 H 3.893077 4.636607 6.310690 6.641641 8.012577 35 H 6.067212 7.164933 9.292285 9.036629 10.083392 36 H 1.084453 2.091662 4.469788 3.872450 4.921266 37 H 4.855351 3.499133 1.081857 2.230938 2.932068 38 H 6.199766 4.841904 2.722539 2.742968 2.165612 39 H 8.155121 6.878373 5.066285 4.656445 3.408454 40 H 6.953922 6.188517 5.904774 4.627125 3.408411 41 H 4.472850 3.765735 4.049753 2.664129 2.147978 42 H 2.697386 3.880170 6.081772 5.890329 7.081560 43 H 2.828938 3.538558 5.257039 5.446650 6.768205 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411121 1.401801 0.000000 29 C 2.792139 2.429577 1.402094 0.000000 30 C 2.418422 2.792697 2.411356 1.386086 0.000000 31 C 3.717579 2.450758 1.430092 2.453209 3.719060 32 H 12.422479 13.664237 13.865319 12.851845 11.527744 33 H 9.590014 10.946190 11.504698 10.808715 9.434140 34 H 9.053972 10.331943 10.679986 9.820823 8.469288 35 H 11.374122 12.404121 12.283014 11.103868 9.947422 36 H 6.241444 7.311865 7.303472 6.216909 4.921083 37 H 2.891984 4.220959 5.258645 5.288934 4.298534 38 H 1.085445 2.133187 3.388796 3.877413 3.408307 39 H 2.151370 1.085085 2.157072 3.410779 3.877737 40 H 3.877299 3.410729 2.157245 1.085194 2.150925 41 H 3.396630 3.877362 3.399726 2.150139 1.084769 42 H 8.246789 9.402884 9.547242 8.564701 7.282100 43 H 7.732466 8.996206 9.398680 8.628088 7.303678 31 32 33 34 35 31 C 0.000000 32 H 15.219686 0.000000 33 H 12.926491 4.161945 0.000000 34 H 12.067003 4.875805 3.505243 0.000000 35 H 13.494368 5.436255 6.991657 4.274653 0.000000 36 H 8.619472 6.649067 5.427685 4.527310 5.885996 37 H 6.590451 10.692011 7.332061 7.063470 10.221598 38 H 4.581882 12.433544 9.312379 8.992418 11.676217 39 H 2.669254 14.559151 11.668415 11.167683 13.398749 40 H 2.672864 13.184915 11.440203 10.317883 11.196414 41 H 4.600289 10.766019 8.996691 7.880583 9.037723 42 H 10.871380 4.586753 3.835735 4.494690 6.126285 43 H 10.777068 5.160493 2.783049 4.400363 7.179113 36 37 38 39 40 36 H 0.000000 37 H 5.549309 0.000000 38 H 6.589840 2.240318 0.000000 39 H 8.311786 4.674601 2.460637 0.000000 40 H 6.546739 6.311905 4.962528 4.303517 0.000000 41 H 4.117764 4.774971 4.300179 4.962423 2.487295 42 H 2.700466 7.059024 8.383045 10.316866 8.932909 43 H 3.403152 6.086669 7.643315 9.795277 9.191921 41 42 43 41 H 0.000000 42 H 6.581343 0.000000 43 H 6.827721 1.785522 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410391 0.0578750 0.0550359 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7271499565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6821840886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000278 0.000184 -0.000101 Rot= 1.000000 -0.000003 0.000002 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2741 79. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3368 2669. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459063 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002400 -0.000006846 -0.000003088 2 9 0.000001705 0.000002197 0.000004077 3 9 0.000005526 0.000005467 0.000006370 4 8 -0.000006864 -0.000005682 -0.000004969 5 1 0.000006134 0.000001243 0.000002800 6 7 -0.000000089 -0.000003028 0.000006163 7 7 0.000001040 0.000001783 -0.000000472 8 7 -0.000004023 0.000002418 0.000003086 9 7 0.000000107 -0.000001849 0.000000869 10 7 -0.000002296 -0.000000437 0.000001220 11 6 -0.000001719 -0.000000482 0.000001106 12 6 0.000003375 -0.000000673 -0.000010293 13 6 0.000003290 0.000000424 -0.000001205 14 6 0.000001798 0.000003708 -0.000006156 15 6 0.000003308 0.000001321 0.000007072 16 6 -0.000002196 -0.000000535 -0.000000487 17 6 -0.000002487 -0.000008692 -0.000004875 18 6 -0.000000879 0.000004425 -0.000000927 19 6 0.000002014 0.000001006 0.000003443 20 6 -0.000012593 -0.000005952 -0.000011365 21 6 -0.000000140 0.000008201 0.000001037 22 6 -0.000001622 0.000003772 0.000000407 23 6 -0.000001598 -0.000001447 0.000004686 24 6 0.000002924 0.000002304 -0.000004194 25 6 -0.000000433 -0.000003269 0.000001275 26 6 0.000001235 -0.000000539 0.000002664 27 6 0.000001251 -0.000003873 -0.000000955 28 6 -0.000003259 0.000002414 0.000004975 29 6 0.000000869 -0.000000929 -0.000003573 30 6 -0.000001572 0.000004028 0.000001744 31 6 0.000006494 -0.000001494 -0.000003654 32 1 -0.000001081 0.000000438 0.000001572 33 1 -0.000000277 0.000001330 -0.000001930 34 1 0.000000791 0.000000216 0.000001994 35 1 -0.000000689 -0.000000674 0.000000907 36 1 -0.000001686 -0.000000832 0.000001192 37 1 0.000000620 0.000001592 -0.000000281 38 1 0.000001294 0.000001182 0.000000052 39 1 0.000001076 0.000000227 -0.000000584 40 1 0.000000040 -0.000000938 0.000000003 41 1 0.000000097 -0.000000923 0.000000879 42 1 -0.000000913 -0.000001605 0.000000474 43 1 -0.000000970 0.000001004 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012593 RMS 0.000003424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010395 RMS 0.000001841 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.95D-09 DEPred=-4.20D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.94D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00141 0.00520 0.00560 0.00944 0.01241 Eigenvalues --- 0.01388 0.01545 0.01592 0.01685 0.01791 Eigenvalues --- 0.01829 0.01832 0.02023 0.02055 0.02061 Eigenvalues --- 0.02112 0.02124 0.02131 0.02164 0.02166 Eigenvalues --- 0.02174 0.02191 0.02195 0.02200 0.02213 Eigenvalues --- 0.02241 0.02255 0.02317 0.02329 0.02416 Eigenvalues --- 0.02471 0.02507 0.02530 0.03420 0.05172 Eigenvalues --- 0.05330 0.05591 0.06293 0.06535 0.07676 Eigenvalues --- 0.08153 0.08210 0.09280 0.12635 0.14089 Eigenvalues --- 0.15621 0.15840 0.15943 0.15982 0.16000 Eigenvalues --- 0.16005 0.16007 0.16011 0.16050 0.16205 Eigenvalues --- 0.16352 0.17474 0.20125 0.22032 0.22578 Eigenvalues --- 0.22897 0.23263 0.23532 0.23663 0.23810 Eigenvalues --- 0.24040 0.24576 0.24737 0.24907 0.25028 Eigenvalues --- 0.25038 0.25111 0.25865 0.25906 0.26909 Eigenvalues --- 0.27180 0.29339 0.32289 0.33616 0.34120 Eigenvalues --- 0.34432 0.34765 0.34904 0.35198 0.35277 Eigenvalues --- 0.35307 0.35372 0.35487 0.35533 0.35760 Eigenvalues --- 0.35783 0.35939 0.36238 0.36877 0.40587 Eigenvalues --- 0.41048 0.41539 0.42020 0.42310 0.42409 Eigenvalues --- 0.43560 0.44133 0.44706 0.45370 0.45640 Eigenvalues --- 0.46291 0.46555 0.46807 0.47133 0.48402 Eigenvalues --- 0.48842 0.51223 0.51762 0.52243 0.52872 Eigenvalues --- 0.53882 0.54776 0.55947 0.56260 0.60090 Eigenvalues --- 0.61618 0.67402 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.32925790D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.46723 -1.46723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045437 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36616 0.00001 -0.00000 0.00002 0.00001 3.36617 R2 3.20593 0.00000 0.00002 -0.00000 0.00002 3.20594 R3 2.53997 -0.00001 0.00000 -0.00001 -0.00001 2.53997 R4 2.57667 0.00001 0.00001 0.00001 0.00002 2.57669 R5 1.82651 -0.00001 0.00001 -0.00001 0.00000 1.82651 R6 2.67045 0.00000 -0.00004 0.00002 -0.00002 2.67043 R7 2.56922 0.00000 -0.00000 0.00000 -0.00000 2.56922 R8 2.49097 -0.00001 -0.00001 -0.00000 -0.00002 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54790 0.00000 0.00001 0.00000 0.00001 2.54792 R12 2.71625 -0.00000 -0.00001 -0.00000 -0.00001 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00001 2.52968 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00001 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.92389 0.00000 -0.00002 0.00001 -0.00001 2.92388 R19 2.05614 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96191 -0.00000 0.00003 -0.00001 0.00002 2.96193 R22 2.78386 0.00000 0.00001 0.00001 0.00002 2.78387 R23 2.64058 -0.00000 0.00001 -0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00002 0.00001 -0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64735 0.00001 0.00000 0.00001 0.00001 2.64736 R28 2.59641 0.00000 0.00001 -0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57839 -0.00000 0.00001 -0.00001 -0.00000 2.57839 R31 2.61950 0.00000 0.00001 -0.00000 0.00001 2.61952 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63883 -0.00000 -0.00001 0.00000 -0.00001 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77753 0.00000 0.00001 -0.00000 0.00000 2.77753 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65013 R38 2.62017 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R39 2.05119 -0.00000 0.00000 -0.00000 0.00000 2.05119 R40 2.64902 0.00000 0.00000 0.00000 0.00001 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64957 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70248 -0.00000 -0.00000 -0.00000 -0.00001 2.70248 R44 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 0.00000 2.05072 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 A1 1.55071 -0.00000 0.00000 -0.00001 -0.00000 1.55070 A2 1.89332 -0.00000 -0.00000 0.00001 0.00000 1.89333 A3 1.78644 -0.00000 0.00001 -0.00001 0.00000 1.78644 A4 1.78332 -0.00000 -0.00000 -0.00001 -0.00001 1.78332 A5 1.91606 -0.00000 -0.00000 0.00000 0.00000 1.91606 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25218 0.00000 -0.00001 0.00001 -0.00000 2.25218 A8 1.95795 0.00000 0.00000 -0.00001 -0.00001 1.95795 A9 2.01306 0.00000 -0.00000 0.00001 0.00001 2.01306 A10 2.14986 -0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00001 -0.00001 2.12023 A12 1.92575 0.00000 -0.00000 0.00000 -0.00000 1.92575 A13 2.21830 -0.00000 -0.00002 0.00000 -0.00002 2.21828 A14 2.13913 0.00000 0.00002 -0.00001 0.00002 2.13915 A15 1.93378 0.00000 -0.00001 0.00000 -0.00000 1.93378 A16 1.87917 0.00000 0.00002 0.00000 0.00003 1.87920 A17 1.91924 -0.00000 -0.00001 -0.00001 -0.00002 1.91922 A18 1.92618 -0.00000 0.00000 0.00001 0.00001 1.92619 A19 1.88776 -0.00000 -0.00002 0.00000 -0.00002 1.88774 A20 1.91795 0.00000 0.00001 -0.00001 0.00001 1.91795 A21 1.82904 -0.00000 0.00001 -0.00002 -0.00001 1.82903 A22 1.94707 -0.00000 0.00002 -0.00003 -0.00001 1.94706 A23 1.95965 0.00000 0.00006 -0.00003 0.00003 1.95968 A24 1.90221 0.00000 -0.00000 0.00004 0.00004 1.90225 A25 1.96184 0.00000 0.00003 0.00002 0.00005 1.96189 A26 1.86495 -0.00000 -0.00011 0.00001 -0.00009 1.86485 A27 2.08466 -0.00001 -0.00000 -0.00002 -0.00003 2.08464 A28 2.11561 0.00001 -0.00001 0.00004 0.00003 2.11564 A29 2.07723 -0.00000 0.00001 -0.00001 0.00000 2.07723 A30 2.08148 0.00000 -0.00002 0.00001 -0.00001 2.08148 A31 2.12979 -0.00000 0.00001 -0.00001 -0.00001 2.12979 A32 2.06910 0.00000 0.00001 0.00000 0.00001 2.06911 A33 2.07107 0.00000 0.00000 0.00000 0.00001 2.07107 A34 2.09152 0.00000 -0.00001 0.00000 -0.00001 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00001 -0.00000 0.00001 2.04933 A37 2.07741 0.00000 -0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 -0.00001 0.00000 -0.00001 2.15441 A39 2.13746 -0.00000 -0.00002 0.00001 -0.00002 2.13744 A40 2.07001 -0.00000 -0.00002 0.00002 -0.00000 2.07000 A41 2.11495 -0.00000 0.00001 -0.00001 -0.00001 2.11494 A42 2.09656 0.00000 0.00001 0.00000 0.00001 2.09658 A43 2.22493 -0.00000 -0.00001 -0.00001 -0.00002 2.22491 A44 2.04857 0.00000 -0.00000 0.00002 0.00001 2.04858 A45 2.00967 0.00000 0.00001 -0.00000 0.00001 2.00967 A46 1.96568 -0.00000 -0.00000 0.00001 0.00000 1.96568 A47 2.19449 0.00000 0.00000 -0.00001 -0.00000 2.19449 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94670 0.00000 -0.00001 0.00000 -0.00001 1.94669 A50 2.10372 0.00000 0.00002 -0.00000 0.00002 2.10373 A51 2.23257 -0.00000 -0.00001 -0.00000 -0.00001 2.23256 A52 2.00365 0.00000 0.00001 0.00001 0.00002 2.00367 A53 2.09161 0.00000 0.00001 0.00000 0.00001 2.09162 A54 2.18778 -0.00000 -0.00002 -0.00001 -0.00002 2.18776 A55 2.12307 0.00000 -0.00001 -0.00000 -0.00001 2.12306 A56 2.08001 -0.00000 0.00000 -0.00000 0.00000 2.08001 A57 2.08011 -0.00000 0.00000 0.00000 0.00001 2.08011 A58 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A59 2.10392 -0.00000 -0.00002 0.00000 -0.00002 2.10391 A60 2.07335 0.00000 0.00001 0.00000 0.00002 2.07337 A61 2.08916 -0.00000 -0.00000 0.00000 -0.00000 2.08915 A62 2.10363 0.00000 0.00001 -0.00000 0.00000 2.10363 A63 2.09039 0.00000 -0.00000 0.00000 -0.00000 2.09038 A64 2.09630 -0.00000 -0.00000 0.00000 -0.00000 2.09630 A65 2.09189 0.00000 0.00000 -0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00001 -0.00000 0.00000 2.08969 A68 2.09009 -0.00000 -0.00000 0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 -0.00000 0.00000 -0.00000 2.10341 A70 2.10529 -0.00000 -0.00001 -0.00000 -0.00001 2.10529 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10269 0.00000 0.00000 -0.00000 0.00000 2.10270 A73 3.14031 -0.00000 -0.00001 0.00001 -0.00001 3.14031 A74 3.14112 -0.00000 -0.00013 0.00005 -0.00008 3.14104 D1 -0.00550 0.00000 0.00002 -0.00004 -0.00002 -0.00552 D2 3.08262 -0.00000 -0.00005 -0.00002 -0.00006 3.08256 D3 -0.00241 -0.00000 -0.00002 0.00004 0.00002 -0.00239 D4 3.11891 -0.00000 -0.00005 -0.00000 -0.00005 3.11886 D5 -2.88695 -0.00000 -0.00021 0.00001 -0.00020 -2.88715 D6 -0.83115 0.00000 -0.00020 0.00003 -0.00017 -0.83131 D7 1.26182 -0.00000 -0.00029 0.00001 -0.00027 1.26155 D8 0.00434 0.00000 -0.00000 0.00001 0.00001 0.00435 D9 3.13764 0.00000 -0.00000 -0.00000 -0.00000 3.13763 D10 -0.01285 -0.00000 -0.00001 0.00002 0.00001 -0.01285 D11 3.12770 -0.00000 0.00003 -0.00002 0.00001 3.12770 D12 -0.01351 0.00000 -0.00002 0.00005 0.00002 -0.01349 D13 -3.01420 -0.00000 0.00009 -0.00003 0.00006 -3.01414 D14 0.00568 -0.00000 0.00002 -0.00004 -0.00002 0.00566 D15 -3.12778 -0.00000 0.00002 -0.00002 -0.00001 -3.12778 D16 0.01751 -0.00000 0.00003 -0.00004 -0.00002 0.01749 D17 -3.12310 -0.00000 -0.00001 -0.00001 -0.00002 -3.12312 D18 3.00281 0.00000 -0.00010 0.00004 -0.00006 3.00275 D19 -0.13780 0.00000 -0.00014 0.00007 -0.00006 -0.13786 D20 1.73139 0.00000 -0.00024 0.00009 -0.00015 1.73124 D21 -0.37647 0.00000 -0.00026 0.00008 -0.00018 -0.37666 D22 -2.46581 0.00000 -0.00028 0.00009 -0.00019 -2.46600 D23 -1.23923 -0.00000 -0.00011 0.00000 -0.00010 -1.23934 D24 2.93609 -0.00000 -0.00012 -0.00001 -0.00013 2.93595 D25 0.84676 -0.00000 -0.00015 0.00000 -0.00014 0.84661 D26 0.01217 0.00000 -0.00002 0.00003 0.00002 0.01218 D27 -3.07849 0.00000 0.00005 0.00001 0.00006 -3.07843 D28 -0.01438 -0.00000 0.00000 -0.00000 -0.00000 -0.01438 D29 -3.13888 0.00000 0.00005 -0.00000 0.00004 -3.13884 D30 1.20740 -0.00000 -0.00008 0.00004 -0.00004 1.20736 D31 -0.87873 -0.00000 -0.00010 0.00007 -0.00004 -0.87876 D32 -2.94280 -0.00000 0.00001 0.00001 0.00002 -2.94278 D33 -2.99603 0.00000 -0.00005 0.00005 0.00000 -2.99602 D34 1.20103 0.00000 -0.00007 0.00008 0.00000 1.20104 D35 -0.86304 0.00000 0.00004 0.00002 0.00006 -0.86298 D36 -0.89739 -0.00000 -0.00004 0.00005 0.00001 -0.89739 D37 -2.98352 -0.00000 -0.00007 0.00007 0.00001 -2.98351 D38 1.23559 0.00000 0.00005 0.00001 0.00006 1.23566 D39 -0.09134 0.00000 0.00010 -0.00001 0.00009 -0.09126 D40 -3.11745 0.00000 0.00015 -0.00005 0.00009 -3.11736 D41 1.91990 -0.00000 0.00012 -0.00002 0.00009 1.92000 D42 -1.10621 -0.00000 0.00017 -0.00007 0.00010 -1.10611 D43 -2.23928 0.00000 0.00008 0.00004 0.00012 -2.23916 D44 1.01780 0.00000 0.00013 -0.00001 0.00013 1.01793 D45 0.12707 0.00000 -0.00011 0.00002 -0.00009 0.12697 D46 -3.00647 0.00000 -0.00002 0.00003 0.00001 -3.00646 D47 -1.93011 0.00000 -0.00018 0.00005 -0.00013 -1.93025 D48 1.21954 0.00000 -0.00008 0.00006 -0.00003 1.21951 D49 2.26716 -0.00000 -0.00013 -0.00002 -0.00015 2.26701 D50 -0.86638 -0.00000 -0.00003 -0.00002 -0.00005 -0.86643 D51 -3.05614 0.00000 0.00005 -0.00001 0.00004 -3.05610 D52 0.00386 0.00000 0.00001 -0.00000 0.00001 0.00387 D53 -0.02748 0.00000 -0.00000 0.00004 0.00003 -0.02745 D54 3.03253 0.00000 -0.00004 0.00004 0.00000 3.03253 D55 0.02814 -0.00000 -0.00001 -0.00001 -0.00002 0.02812 D56 3.10844 -0.00000 -0.00004 0.00002 -0.00002 3.10842 D57 -2.99845 -0.00000 0.00004 -0.00006 -0.00001 -2.99847 D58 0.08185 -0.00000 0.00001 -0.00002 -0.00001 0.08184 D59 3.14043 0.00000 0.00001 -0.00001 0.00000 3.14043 D60 -0.06270 -0.00000 -0.00001 -0.00002 -0.00003 -0.06273 D61 0.07758 0.00000 0.00004 -0.00001 0.00003 0.07761 D62 -3.12555 -0.00000 0.00002 -0.00003 -0.00000 -3.12556 D63 -3.10708 -0.00000 0.00000 -0.00002 -0.00001 -3.10710 D64 0.10058 -0.00000 0.00001 0.00001 0.00002 0.10060 D65 0.09676 -0.00000 0.00002 -0.00000 0.00002 0.09678 D66 -2.97876 0.00000 0.00003 0.00002 0.00005 -2.97871 D67 -0.04154 0.00000 -0.00002 0.00002 -0.00000 -0.04155 D68 3.03081 -0.00000 -0.00002 -0.00001 -0.00004 3.03077 D69 3.03155 -0.00000 -0.00003 0.00003 -0.00000 3.03155 D70 -0.04715 -0.00000 0.00001 -0.00000 0.00000 -0.04715 D71 0.07598 0.00000 0.00024 -0.00002 0.00022 0.07620 D72 -3.12355 0.00000 0.00017 0.00001 0.00017 -3.12337 D73 -3.07352 0.00000 0.00014 -0.00002 0.00012 -3.07340 D74 0.01014 0.00000 0.00007 0.00000 0.00007 0.01021 D75 0.01006 0.00000 0.00001 -0.00003 -0.00001 0.01004 D76 3.13348 -0.00000 -0.00003 -0.00003 -0.00006 3.13341 D77 -3.10940 0.00000 0.00005 0.00001 0.00006 -3.10934 D78 0.01402 -0.00000 -0.00000 0.00001 0.00001 0.01403 D79 -2.96895 0.00000 0.00044 0.00009 0.00054 -2.96841 D80 0.17076 0.00000 0.00044 0.00010 0.00054 0.17130 D81 0.19166 0.00000 0.00049 0.00010 0.00059 0.19225 D82 -2.95182 0.00000 0.00049 0.00010 0.00059 -2.95123 D83 -3.13622 0.00000 0.00002 0.00001 0.00003 -3.13619 D84 0.02066 0.00000 0.00005 0.00001 0.00007 0.02073 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 -3.11904 0.00000 0.00005 0.00001 0.00006 -3.11898 D87 3.13661 -0.00000 -0.00002 -0.00001 -0.00003 3.13658 D88 -0.00352 -0.00000 -0.00001 -0.00001 -0.00002 -0.00354 D89 -0.00683 -0.00000 -0.00002 -0.00000 -0.00002 -0.00685 D90 3.13624 -0.00000 -0.00002 -0.00000 -0.00002 3.13622 D91 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D92 -3.13878 0.00000 0.00001 0.00000 0.00001 -3.13878 D93 3.12404 -0.00000 -0.00004 -0.00001 -0.00004 3.12400 D94 -0.01222 -0.00000 -0.00003 -0.00000 -0.00003 -0.01225 D95 -0.00273 0.00000 -0.00001 -0.00000 -0.00001 -0.00275 D96 3.14145 0.00000 -0.00000 -0.00001 -0.00001 3.14144 D97 3.13357 -0.00000 -0.00002 -0.00000 -0.00003 3.13354 D98 -0.00544 0.00000 -0.00001 -0.00001 -0.00002 -0.00546 D99 0.00316 -0.00000 0.00001 0.00000 0.00001 0.00317 D100 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D101 -3.14102 -0.00000 -0.00000 0.00001 0.00001 -3.14102 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00166 0.00000 0.00001 -0.00000 0.00001 0.00167 D104 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13833 0.00000 0.00001 0.00000 0.00001 -3.13831 D106 0.00178 -0.00000 0.00001 0.00000 0.00001 0.00178 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002522 0.000006 NO RMS Displacement 0.000454 0.000004 NO Predicted change in Energy=-3.909202D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191178 5.320726 7.767725 2 9 0 -0.084217 7.407770 1.302137 3 9 0 3.023603 10.139058 4.855464 4 8 0 2.706742 5.902394 5.080594 5 1 0 1.753860 5.743814 5.047672 6 7 0 4.790306 6.209603 1.518704 7 7 0 4.789706 8.214763 2.570346 8 7 0 4.682009 7.206798 3.464132 9 7 0 1.891577 7.702406 8.786320 10 7 0 -0.112629 9.178350 15.967472 11 6 0 4.855305 7.564298 1.423736 12 6 0 4.671287 6.023345 2.818195 13 6 0 4.425735 7.483551 4.851132 14 6 0 2.925883 7.294815 5.180997 15 6 0 2.069837 8.089404 4.135760 16 6 0 1.313818 7.388719 3.192343 17 6 0 0.638300 8.093869 2.204257 18 6 0 0.638169 9.494537 2.177520 19 6 0 1.426516 10.144938 3.095814 20 6 0 2.152754 9.479187 4.039746 21 6 0 2.572767 7.821364 6.510757 22 6 0 2.210627 7.097029 7.635795 23 6 0 1.754910 5.480869 9.399343 24 6 0 1.646983 6.822343 9.771829 25 6 0 1.276937 7.306363 11.109410 26 6 0 1.213438 6.443354 12.212245 27 6 0 0.855778 6.920832 13.463869 28 6 0 0.557543 8.280513 13.629337 29 6 0 0.624108 9.153530 12.534220 30 6 0 0.982223 8.665861 11.287158 31 6 0 0.188081 8.776556 14.918753 32 1 0 4.961321 8.087068 0.483342 33 1 0 4.575463 5.080119 3.334845 34 1 0 1.295744 6.305922 3.159995 35 1 0 -0.024183 10.009809 1.483180 36 1 0 2.585736 8.897970 6.640313 37 1 0 1.578109 4.605185 10.009533 38 1 0 1.457402 5.391219 12.104143 39 1 0 0.809801 6.251502 14.316684 40 1 0 0.393461 10.205309 12.669160 41 1 0 1.037690 9.330528 10.431668 42 1 0 4.729685 8.510203 5.044701 43 1 0 5.001632 6.800209 5.480655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164984 0.000000 3 F 5.691267 5.453862 0.000000 4 O 2.797287 4.932782 4.254457 0.000000 5 H 2.787281 4.491804 4.579013 0.966548 0.000000 6 N 6.826114 5.024289 5.449388 4.137956 4.678737 7 N 6.491575 5.100462 3.470417 3.998391 4.632395 8 N 5.318122 5.237511 3.644759 2.866374 3.636203 9 N 2.607623 7.746197 4.761343 4.199636 4.222859 10 N 9.350115 14.771859 11.586010 11.713447 11.598356 11 C 7.237222 4.943497 4.664899 4.555311 5.105490 12 C 5.580544 5.179757 4.878978 2.998753 3.682402 13 C 4.263517 5.739405 3.002950 2.346838 3.194406 14 C 3.335863 4.911111 2.864478 1.413131 1.948594 15 C 4.568530 3.624085 2.372494 2.466043 2.536379 16 C 5.097104 2.351115 3.640563 2.777569 2.518252 17 C 6.407334 1.344092 4.111127 4.165853 3.853861 18 C 7.147232 2.375444 3.643774 5.060664 4.852882 19 C 6.759030 3.604397 2.376361 4.855668 4.825640 20 C 5.584989 4.097476 1.363526 3.766127 3.889478 21 C 2.824671 5.861770 2.883566 2.397032 2.669727 22 C 1.781302 6.743745 4.200609 2.863972 2.956046 23 C 1.696513 8.524089 6.629868 4.442439 4.359609 24 C 2.562701 8.664610 6.088212 4.896640 4.846887 25 C 3.993175 9.901799 7.084267 6.353117 6.278032 26 C 4.687220 11.029255 8.429541 7.306370 7.218900 27 C 6.065451 12.207720 9.442514 8.645379 8.545426 28 C 6.766654 12.374708 9.301424 9.129924 9.028344 29 C 6.313918 11.388989 8.105068 8.394271 8.303668 30 C 5.003790 10.120313 6.906825 7.009433 6.932891 31 C 8.190993 13.687949 10.543546 10.554327 10.444493 32 H 8.269738 5.156483 5.203928 5.566924 6.050764 33 H 5.039160 5.591286 5.505763 2.686242 3.366855 34 H 4.796206 2.563200 4.533547 2.417116 2.022167 35 H 8.148057 2.609020 4.547308 6.104932 5.836588 36 H 3.771394 6.151867 2.217591 3.379473 3.630045 37 H 2.431780 9.297126 7.699197 5.220249 5.093862 38 H 4.398627 11.096234 8.805584 7.152090 7.071492 39 H 6.757471 13.096360 10.465595 9.435339 9.330787 40 H 7.149476 11.715955 8.244749 9.025114 8.935474 41 H 4.950317 9.397022 5.974247 6.570527 6.508827 42 H 4.902208 6.196434 2.366367 3.300645 4.063060 43 H 3.913849 6.610219 3.930824 2.496526 3.442596 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188794 1.351461 0.000000 9 N 7.965509 6.877499 6.029745 0.000000 10 N 15.544103 14.298404 13.535475 7.600276 0.000000 11 C 1.359574 1.319895 2.078715 7.937909 15.453342 12 C 1.318156 2.208566 1.348299 6.794450 14.343759 13 C 3.586215 2.422628 1.437372 4.685676 12.126092 14 C 4.250429 3.337010 2.457509 3.772834 11.363464 15 C 4.217059 3.140687 2.837872 4.670038 12.080496 16 C 4.034520 3.626434 3.384033 5.632476 12.978500 17 C 4.610814 4.169269 4.327328 6.711743 13.826282 18 C 5.335267 4.362040 4.820972 6.961250 13.813995 19 C 5.411952 3.913149 4.400746 6.210001 12.999340 20 C 4.899236 3.272830 3.448509 5.074952 12.144675 21 C 5.695248 4.538328 3.756131 2.378310 9.923821 22 C 6.697842 5.793078 4.850006 1.338649 8.896418 23 C 8.476389 7.957347 6.839113 2.308615 7.765268 24 C 8.852684 7.979781 7.010438 1.343713 6.858060 25 C 10.272697 9.277949 8.369869 2.435442 5.388506 26 C 11.278318 10.435219 9.441574 3.712418 4.831189 27 C 12.596561 11.654136 10.710582 4.854194 3.507453 28 C 12.995091 11.841318 11.022499 5.056547 2.592705 29 C 12.139419 10.840307 10.125355 4.214142 3.511498 30 C 10.768352 9.522774 8.775934 2.830082 4.833910 31 C 14.398994 13.189909 12.404349 6.454644 1.162617 32 H 2.150835 2.097938 3.120577 8.860628 16.330773 33 H 2.149479 3.233628 2.133268 6.618022 14.083927 34 H 3.862005 4.024814 3.517225 5.827583 13.200978 35 H 6.133688 5.251442 5.824886 7.894942 14.508407 36 H 6.190180 4.678555 4.164438 2.552759 9.713686 37 H 9.218815 8.870451 7.697068 3.344740 7.698667 38 H 11.127872 10.486655 9.399160 4.066699 5.633176 39 H 13.402779 12.556691 11.562200 5.818959 3.484597 40 H 12.634500 11.192644 10.588449 4.856472 3.491365 41 H 10.161852 8.781967 8.144805 2.467200 5.656104 42 H 4.210593 2.492653 2.049228 4.765198 11.966677 43 H 4.011300 3.242803 2.081787 4.627508 11.907332 11 12 13 14 15 11 C 0.000000 12 C 2.086364 0.000000 13 C 3.455155 2.515021 0.000000 14 C 4.232292 3.200923 1.547252 0.000000 15 C 3.922963 3.573810 2.535561 1.567388 0.000000 16 C 3.962440 3.643739 3.527691 2.561701 1.397340 17 C 4.321203 4.574820 4.660805 3.838294 2.404168 18 C 4.698750 5.359634 5.053506 4.369586 2.803351 19 C 4.605664 5.252918 4.377149 3.836573 2.391772 20 C 4.220674 4.447251 3.131669 2.582956 1.395561 21 C 5.581563 4.612123 2.510371 1.473162 2.442416 22 C 6.767743 5.515154 3.579170 2.564517 3.640725 23 C 8.807011 7.218799 5.641832 4.738779 5.882937 24 C 8.974101 7.624818 5.689633 4.789004 5.792196 25 C 10.328772 9.050525 7.008022 6.153474 7.062127 26 C 11.441663 10.019048 8.098571 7.286694 8.286888 27 C 12.703349 11.344337 9.340262 8.545828 9.479089 28 C 12.959955 11.785521 9.625744 8.829218 9.615174 29 C 11.994646 10.980841 8.733329 7.926088 8.588168 30 C 10.653699 9.608092 7.394462 6.553075 7.256563 31 C 14.330667 13.194803 10.999389 10.223258 10.967503 32 H 1.081142 3.129634 4.441697 5.180601 4.658415 33 H 3.146712 1.079716 2.845705 3.321788 3.996927 34 H 4.155548 3.404552 3.747479 2.778437 2.175349 35 H 5.458338 6.302507 6.125916 5.454166 3.887037 36 H 5.843141 5.217430 2.930417 2.194404 2.681924 37 H 9.654650 7.955770 6.557672 5.689057 6.847101 38 H 11.416616 9.846699 8.111414 7.328716 8.435070 39 H 13.576363 12.131710 10.207331 9.435417 10.421938 40 H 12.383156 11.525196 9.208081 8.423581 8.950207 41 H 9.941660 9.061207 6.784730 5.939609 6.499552 42 H 3.744583 3.338443 1.088057 2.179323 2.842189 43 H 4.130839 2.793088 1.093121 2.154800 3.473642 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433277 1.400923 0.000000 19 C 2.760211 2.371295 1.373964 0.000000 20 C 2.406649 2.753488 2.400435 1.364424 0.000000 21 C 3.575473 4.728886 5.031811 4.286576 3.005110 22 C 4.542424 5.741734 6.165504 5.524130 4.313885 23 C 6.508557 7.735881 8.337348 7.848304 6.698516 24 C 6.612218 7.739662 8.113684 7.460391 6.338092 25 C 7.917581 8.962687 9.218177 8.502800 7.447709 26 C 9.069863 10.159469 10.504112 9.841568 8.768600 27 C 10.292374 11.322640 11.578125 10.872772 9.850961 28 C 10.502290 11.426889 11.516270 10.732489 9.794988 29 C 9.532099 10.384180 10.362322 9.524193 8.637066 30 C 8.201651 9.107390 9.153720 8.335658 7.386246 31 C 11.861790 12.740767 12.769381 11.966122 11.077293 32 H 4.596809 4.652967 4.851891 4.853316 4.740680 33 H 3.998534 5.085487 6.027336 5.968702 5.071312 34 H 1.083431 2.131296 3.400725 3.841779 3.402652 35 H 3.403175 2.151664 1.089185 2.173333 3.399507 36 H 3.972922 4.910975 4.905653 3.932200 2.699673 37 H 7.368310 8.600958 9.280608 8.860664 7.728161 38 H 9.134046 10.294804 10.772474 10.185715 9.068048 39 H 11.193670 12.252943 12.566067 11.893154 10.855272 40 H 9.929265 10.678591 10.518535 9.629113 8.836807 41 H 7.500313 8.329413 8.265439 7.391158 6.490157 42 H 4.044392 4.998089 5.092165 4.169106 2.930774 43 H 4.379804 5.607763 6.099993 5.445745 4.167643 21 22 23 24 25 21 C 0.000000 22 C 1.386188 0.000000 23 C 3.806670 2.435109 0.000000 24 C 3.534078 2.226160 1.396405 0.000000 25 C 4.805414 3.602998 2.546608 1.469806 0.000000 26 C 6.021100 4.729225 3.021917 2.507433 1.401807 27 C 7.218363 5.986076 4.404804 3.777150 2.422702 28 C 7.412565 6.328970 5.211961 4.265384 2.795806 29 C 6.469470 5.544439 4.959294 3.756528 2.422456 30 C 5.104607 4.159647 3.782204 2.477233 1.402386 31 C 8.791673 7.742930 6.616675 5.695451 4.225893 32 H 6.488877 7.726841 9.826923 9.942855 11.273753 33 H 4.648832 5.306464 6.700318 7.283277 8.733860 34 H 3.892938 4.636340 6.310390 6.641266 8.012143 35 H 6.067123 7.164729 9.292046 9.036285 10.082948 36 H 1.084451 2.091670 4.469800 3.872452 4.921281 37 H 4.855366 3.499142 1.081856 2.230928 2.932029 38 H 6.199646 4.841825 2.722589 2.742944 2.165603 39 H 8.155060 6.878336 5.066295 4.656440 3.408453 40 H 6.954027 6.188558 5.904708 4.627126 3.408407 41 H 4.472983 3.765794 4.049688 2.664135 2.147980 42 H 2.697428 3.880269 6.081864 5.890473 7.081765 43 H 2.829002 3.538707 5.257184 5.446865 6.768488 26 27 28 29 30 26 C 0.000000 27 C 1.386531 0.000000 28 C 2.411120 1.401804 0.000000 29 C 2.792137 2.429579 1.402095 0.000000 30 C 2.418426 2.792702 2.411358 1.386084 0.000000 31 C 3.717576 2.450758 1.430089 2.453207 3.719058 32 H 12.422382 13.664174 13.865347 12.851942 11.527821 33 H 9.590092 10.946297 11.504903 10.808996 9.434417 34 H 9.053668 10.331578 10.679470 9.820186 8.468671 35 H 11.373836 12.403750 12.282427 11.103107 9.946710 36 H 6.241376 7.311823 7.303512 6.217028 4.921210 37 H 2.892022 4.220951 5.258571 5.288819 4.298430 38 H 1.085445 2.133195 3.388802 3.877412 3.408304 39 H 2.151370 1.085085 2.157073 3.410780 3.877742 40 H 3.877298 3.410731 2.157244 1.085194 2.150923 41 H 3.396633 3.877366 3.399729 2.150140 1.084768 42 H 8.246791 9.402960 9.547540 8.565193 7.282581 43 H 7.732533 8.996353 9.399056 8.628651 7.304231 31 32 33 34 35 31 C 0.000000 32 H 15.219733 0.000000 33 H 12.926705 4.161934 0.000000 34 H 12.066455 4.875798 3.505671 0.000000 35 H 13.493724 5.436162 6.991942 4.274657 0.000000 36 H 8.619516 6.649003 5.427810 4.527185 5.885906 37 H 6.590368 10.691956 7.332200 7.063173 10.221350 38 H 4.581889 12.433345 9.312341 8.992252 11.676101 39 H 2.669254 14.559044 11.668468 11.167400 13.398479 40 H 2.672860 13.185084 11.440549 10.317148 11.195481 41 H 4.600288 10.766163 8.997040 7.879852 9.036838 42 H 10.871707 4.586795 3.835737 4.494767 6.126378 43 H 10.777473 5.160500 2.782954 4.400385 7.179147 36 37 38 39 40 36 H 0.000000 37 H 5.549321 0.000000 38 H 6.589680 2.240494 0.000000 39 H 8.311704 4.674635 2.460652 0.000000 40 H 6.546923 6.311766 4.962527 4.303517 0.000000 41 H 4.118001 4.774842 4.300173 4.962427 2.487296 42 H 2.700529 7.059119 8.382818 10.316826 8.933566 43 H 3.403228 6.086820 7.643129 9.795302 9.192636 41 42 43 41 H 0.000000 42 H 6.582035 0.000000 43 H 6.828461 1.785523 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410248 0.0578770 0.0550365 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7311588864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6861927786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000416 0.000285 -0.000159 Rot= 1.000000 -0.000005 0.000003 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3380. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3297 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2644 583. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459063 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002274 -0.000004868 0.000001741 2 9 0.000001056 0.000000814 0.000002456 3 9 0.000002128 0.000000029 0.000003160 4 8 -0.000007398 -0.000009144 -0.000001153 5 1 0.000006311 0.000000998 0.000000571 6 7 0.000001133 -0.000000967 -0.000001099 7 7 -0.000002191 -0.000001711 -0.000001303 8 7 -0.000002983 -0.000000092 0.000002146 9 7 0.000002271 0.000000140 0.000000133 10 7 0.000000299 0.000000229 0.000001470 11 6 0.000001093 0.000002513 -0.000002125 12 6 0.000000468 0.000002163 -0.000002479 13 6 0.000002883 -0.000002615 0.000002079 14 6 -0.000001661 0.000014061 -0.000003787 15 6 0.000004541 -0.000004920 0.000005008 16 6 -0.000001038 0.000002228 -0.000002082 17 6 -0.000002721 -0.000006091 -0.000003070 18 6 -0.000001148 0.000004792 -0.000000557 19 6 0.000001006 -0.000002567 0.000001599 20 6 -0.000005643 0.000000216 -0.000003246 21 6 -0.000000175 -0.000000300 -0.000001771 22 6 -0.000000524 0.000004236 -0.000001448 23 6 -0.000001434 -0.000000307 -0.000000840 24 6 0.000001138 0.000000619 0.000001644 25 6 -0.000000078 -0.000001440 0.000000799 26 6 0.000001566 -0.000001385 -0.000000262 27 6 0.000000538 -0.000001034 0.000001617 28 6 0.000000225 0.000000322 0.000001587 29 6 0.000000155 0.000001006 -0.000000892 30 6 -0.000000596 0.000000510 0.000000179 31 6 0.000000979 -0.000002120 -0.000002359 32 1 -0.000000776 0.000000289 0.000000200 33 1 -0.000000957 0.000002098 0.000000026 34 1 0.000000110 0.000000390 0.000001119 35 1 -0.000001022 -0.000001075 0.000000619 36 1 -0.000001767 0.000000720 -0.000000058 37 1 0.000000525 0.000000471 -0.000000065 38 1 0.000001121 0.000000838 0.000000235 39 1 0.000001135 0.000000020 -0.000000520 40 1 0.000000181 -0.000000992 0.000000041 41 1 -0.000000004 -0.000000464 0.000000620 42 1 -0.000000835 0.000000088 -0.000000324 43 1 -0.000000182 0.000002300 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014061 RMS 0.000002523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008334 RMS 0.000001365 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.29D-09 DEPred=-3.91D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.37D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00118 0.00473 0.00551 0.00949 0.01236 Eigenvalues --- 0.01404 0.01525 0.01615 0.01630 0.01792 Eigenvalues --- 0.01825 0.01837 0.02022 0.02053 0.02061 Eigenvalues --- 0.02112 0.02123 0.02129 0.02165 0.02167 Eigenvalues --- 0.02183 0.02189 0.02195 0.02200 0.02215 Eigenvalues --- 0.02251 0.02311 0.02319 0.02412 0.02421 Eigenvalues --- 0.02479 0.02515 0.02553 0.03395 0.05225 Eigenvalues --- 0.05372 0.05650 0.06317 0.06538 0.07728 Eigenvalues --- 0.08159 0.08179 0.09293 0.12673 0.14223 Eigenvalues --- 0.15649 0.15850 0.15941 0.15979 0.16000 Eigenvalues --- 0.16005 0.16008 0.16016 0.16110 0.16197 Eigenvalues --- 0.16269 0.17468 0.21046 0.22021 0.22589 Eigenvalues --- 0.22697 0.23059 0.23559 0.23645 0.23869 Eigenvalues --- 0.24052 0.24598 0.24720 0.24901 0.25003 Eigenvalues --- 0.25056 0.25120 0.25849 0.25909 0.26484 Eigenvalues --- 0.27262 0.29752 0.32500 0.33977 0.34403 Eigenvalues --- 0.34472 0.34900 0.34906 0.35203 0.35277 Eigenvalues --- 0.35307 0.35377 0.35473 0.35552 0.35759 Eigenvalues --- 0.35918 0.36039 0.36267 0.36707 0.40719 Eigenvalues --- 0.40981 0.41548 0.42032 0.42317 0.42695 Eigenvalues --- 0.43511 0.44132 0.44697 0.45393 0.45582 Eigenvalues --- 0.46202 0.46511 0.46812 0.47303 0.48375 Eigenvalues --- 0.48807 0.50973 0.51636 0.52263 0.52909 Eigenvalues --- 0.53895 0.54775 0.55720 0.56037 0.58603 Eigenvalues --- 0.60597 0.68255 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.26999181D-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: 1.37035 -0.37035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020453 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36617 0.00000 0.00001 0.00001 0.00002 3.36619 R2 3.20594 0.00000 0.00001 -0.00000 0.00001 3.20595 R3 2.53997 -0.00000 -0.00000 -0.00000 -0.00001 2.53996 R4 2.57669 0.00000 0.00001 0.00001 0.00001 2.57670 R5 1.82651 -0.00001 0.00000 -0.00001 -0.00001 1.82650 R6 2.67043 0.00001 -0.00001 0.00002 0.00001 2.67044 R7 2.56922 0.00000 -0.00000 -0.00000 -0.00000 2.56922 R8 2.49095 0.00000 -0.00001 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54792 -0.00000 0.00000 -0.00000 0.00000 2.54792 R12 2.71624 0.00000 -0.00000 0.00000 0.00000 2.71624 R13 2.52968 0.00000 -0.00000 0.00000 -0.00000 2.52968 R14 2.53925 0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92388 0.00000 -0.00000 -0.00000 -0.00000 2.92388 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96193 -0.00001 0.00001 -0.00002 -0.00001 2.96192 R22 2.78387 0.00000 0.00001 0.00000 0.00001 2.78388 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63722 R25 2.62521 0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64736 0.00000 0.00000 0.00001 0.00001 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57839 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R32 2.04932 0.00000 -0.00000 0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77753 0.00000 0.00000 0.00000 0.00000 2.77753 R36 2.64903 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R38 2.62016 0.00000 -0.00000 -0.00000 -0.00000 2.62016 R39 2.05119 -0.00000 0.00000 -0.00000 -0.00000 2.05119 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70248 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 A1 1.55070 -0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89333 -0.00000 0.00000 -0.00000 -0.00000 1.89333 A3 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A4 1.78332 0.00000 -0.00000 0.00001 0.00001 1.78332 A5 1.91606 -0.00000 0.00000 -0.00001 -0.00001 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 0.00000 2.10456 A7 2.25218 0.00000 -0.00000 0.00001 0.00001 2.25219 A8 1.95795 0.00000 -0.00000 0.00000 0.00000 1.95795 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92575 0.00000 -0.00000 0.00001 0.00001 1.92576 A13 2.21828 -0.00000 -0.00001 0.00000 -0.00000 2.21828 A14 2.13915 -0.00000 0.00001 -0.00001 -0.00000 2.13915 A15 1.93378 0.00000 -0.00000 0.00000 0.00000 1.93379 A16 1.87920 -0.00000 0.00001 -0.00001 0.00000 1.87920 A17 1.91922 0.00000 -0.00001 0.00001 0.00000 1.91923 A18 1.92619 -0.00000 0.00000 -0.00001 -0.00001 1.92619 A19 1.88774 -0.00000 -0.00001 0.00000 -0.00000 1.88774 A20 1.91795 -0.00000 0.00000 -0.00001 -0.00000 1.91795 A21 1.82903 -0.00000 -0.00000 0.00001 0.00000 1.82903 A22 1.94706 0.00000 -0.00000 0.00001 0.00001 1.94707 A23 1.95968 0.00000 0.00001 -0.00000 0.00001 1.95968 A24 1.90225 0.00000 0.00001 -0.00001 0.00001 1.90226 A25 1.96189 -0.00000 0.00002 -0.00001 0.00001 1.96190 A26 1.86485 -0.00000 -0.00003 0.00000 -0.00003 1.86482 A27 2.08464 0.00000 -0.00001 0.00002 0.00001 2.08465 A28 2.11564 -0.00000 0.00001 -0.00002 -0.00001 2.11563 A29 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A30 2.08148 0.00000 -0.00000 0.00000 0.00000 2.08148 A31 2.12979 -0.00000 -0.00000 -0.00000 -0.00001 2.12978 A32 2.06911 0.00000 0.00000 -0.00000 0.00000 2.06912 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 -0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 -0.00000 -0.00000 -0.00000 2.11896 A36 2.04933 -0.00000 0.00000 -0.00000 0.00000 2.04933 A37 2.07741 0.00000 -0.00000 -0.00000 -0.00000 2.07741 A38 2.15441 0.00000 -0.00000 0.00000 -0.00000 2.15441 A39 2.13744 0.00000 -0.00001 0.00000 -0.00001 2.13743 A40 2.07000 -0.00000 -0.00000 -0.00001 -0.00001 2.06999 A41 2.11494 0.00000 -0.00000 0.00001 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00001 2.09659 A43 2.22491 0.00000 -0.00001 0.00001 -0.00000 2.22491 A44 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 A45 2.00967 -0.00000 0.00000 -0.00001 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19449 0.00000 -0.00000 0.00000 0.00000 2.19449 A48 2.12176 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A50 2.10373 -0.00000 0.00001 0.00000 0.00001 2.10374 A51 2.23256 -0.00000 -0.00000 -0.00000 -0.00001 2.23255 A52 2.00367 -0.00000 0.00001 -0.00000 0.00000 2.00367 A53 2.09162 0.00000 0.00000 0.00001 0.00001 2.09162 A54 2.18776 -0.00000 -0.00001 -0.00000 -0.00001 2.18775 A55 2.12306 -0.00000 -0.00000 -0.00000 -0.00000 2.12306 A56 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 A57 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A58 2.10581 -0.00000 -0.00000 -0.00000 -0.00000 2.10581 A59 2.10391 0.00000 -0.00001 0.00000 -0.00000 2.10390 A60 2.07337 0.00000 0.00001 -0.00000 0.00001 2.07337 A61 2.08915 -0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10363 -0.00000 0.00000 -0.00000 0.00000 2.10363 A63 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09039 A64 2.09630 0.00000 -0.00000 0.00000 0.00000 2.09630 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08969 -0.00000 0.00000 -0.00000 0.00000 2.08969 A68 2.09009 0.00000 -0.00000 0.00000 -0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A70 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10528 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10270 -0.00000 0.00000 -0.00000 0.00000 2.10270 A73 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 -0.00003 0.00002 -0.00001 3.14103 D1 -0.00552 0.00000 -0.00001 0.00004 0.00003 -0.00549 D2 3.08256 0.00000 -0.00002 0.00001 -0.00001 3.08254 D3 -0.00239 -0.00000 0.00001 -0.00003 -0.00003 -0.00242 D4 3.11886 -0.00000 -0.00002 -0.00002 -0.00003 3.11883 D5 -2.88715 -0.00000 -0.00007 0.00001 -0.00006 -2.88721 D6 -0.83131 -0.00000 -0.00006 0.00001 -0.00005 -0.83136 D7 1.26155 -0.00000 -0.00010 0.00002 -0.00008 1.26147 D8 0.00435 -0.00000 0.00000 -0.00003 -0.00003 0.00432 D9 3.13763 0.00000 -0.00000 0.00002 0.00001 3.13765 D10 -0.01285 -0.00000 0.00000 -0.00001 -0.00001 -0.01285 D11 3.12770 -0.00000 0.00000 0.00000 0.00001 3.12771 D12 -0.01349 -0.00000 0.00001 -0.00006 -0.00005 -0.01353 D13 -3.01414 -0.00000 0.00002 -0.00009 -0.00007 -3.01421 D14 0.00566 0.00000 -0.00001 0.00005 0.00005 0.00570 D15 -3.12778 0.00000 -0.00000 0.00001 0.00001 -3.12778 D16 0.01749 0.00000 -0.00001 0.00004 0.00004 0.01752 D17 -3.12312 0.00000 -0.00001 0.00003 0.00002 -3.12309 D18 3.00275 0.00000 -0.00002 0.00008 0.00006 3.00280 D19 -0.13786 0.00000 -0.00002 0.00007 0.00004 -0.13782 D20 1.73124 0.00000 -0.00006 0.00004 -0.00002 1.73122 D21 -0.37666 0.00000 -0.00007 0.00005 -0.00001 -0.37667 D22 -2.46600 0.00000 -0.00007 0.00006 -0.00001 -2.46601 D23 -1.23934 -0.00000 -0.00004 0.00000 -0.00004 -1.23938 D24 2.93595 -0.00000 -0.00005 0.00001 -0.00004 2.93592 D25 0.84661 0.00000 -0.00005 0.00002 -0.00004 0.84658 D26 0.01218 -0.00000 0.00001 -0.00003 -0.00002 0.01216 D27 -3.07843 -0.00000 0.00002 -0.00000 0.00002 -3.07841 D28 -0.01438 0.00000 -0.00000 0.00000 -0.00000 -0.01438 D29 -3.13884 0.00000 0.00002 0.00001 0.00002 -3.13882 D30 1.20736 0.00000 -0.00001 0.00001 0.00000 1.20736 D31 -0.87876 0.00000 -0.00001 -0.00000 -0.00001 -0.87878 D32 -2.94278 0.00000 0.00001 0.00001 0.00001 -2.94276 D33 -2.99602 0.00000 0.00000 0.00000 0.00000 -2.99602 D34 1.20104 -0.00000 0.00000 -0.00001 -0.00001 1.20102 D35 -0.86298 0.00000 0.00002 -0.00001 0.00002 -0.86296 D36 -0.89739 -0.00000 0.00000 -0.00001 -0.00001 -0.89739 D37 -2.98351 -0.00000 0.00000 -0.00002 -0.00002 -2.98354 D38 1.23566 -0.00000 0.00002 -0.00002 0.00001 1.23567 D39 -0.09126 -0.00000 0.00003 -0.00002 0.00001 -0.09125 D40 -3.11736 -0.00000 0.00003 -0.00001 0.00002 -3.11734 D41 1.92000 -0.00000 0.00003 -0.00001 0.00002 1.92001 D42 -1.10611 -0.00000 0.00004 -0.00001 0.00003 -1.10608 D43 -2.23916 -0.00000 0.00004 -0.00003 0.00002 -2.23914 D44 1.01793 -0.00000 0.00005 -0.00002 0.00003 1.01795 D45 0.12697 0.00000 -0.00003 0.00007 0.00004 0.12701 D46 -3.00646 0.00000 0.00000 0.00005 0.00006 -3.00640 D47 -1.93025 0.00000 -0.00005 0.00008 0.00003 -1.93022 D48 1.21951 0.00000 -0.00001 0.00005 0.00004 1.21955 D49 2.26701 0.00000 -0.00006 0.00009 0.00003 2.26704 D50 -0.86643 0.00000 -0.00002 0.00007 0.00005 -0.86638 D51 -3.05610 0.00000 0.00001 0.00001 0.00002 -3.05608 D52 0.00387 0.00000 0.00000 0.00001 0.00002 0.00389 D53 -0.02745 0.00000 0.00001 -0.00000 0.00001 -0.02744 D54 3.03253 0.00000 0.00000 0.00000 0.00000 3.03253 D55 0.02812 0.00000 -0.00001 0.00001 0.00000 0.02812 D56 3.10842 0.00000 -0.00001 -0.00001 -0.00002 3.10840 D57 -2.99847 -0.00000 -0.00001 0.00002 0.00001 -2.99845 D58 0.08184 -0.00000 -0.00001 -0.00001 -0.00001 0.08183 D59 3.14043 0.00000 0.00000 0.00001 0.00001 3.14044 D60 -0.06273 0.00000 -0.00001 0.00001 -0.00001 -0.06274 D61 0.07761 0.00000 0.00001 0.00000 0.00001 0.07762 D62 -3.12556 0.00000 -0.00000 0.00000 -0.00000 -3.12556 D63 -3.10710 -0.00000 -0.00001 -0.00001 -0.00001 -3.10711 D64 0.10060 0.00000 0.00001 -0.00000 0.00001 0.10061 D65 0.09678 -0.00000 0.00001 -0.00000 0.00000 0.09678 D66 -2.97871 0.00000 0.00002 0.00000 0.00002 -2.97869 D67 -0.04155 -0.00000 -0.00000 -0.00001 -0.00001 -0.04155 D68 3.03077 -0.00000 -0.00001 -0.00001 -0.00002 3.03075 D69 3.03155 0.00000 -0.00000 -0.00002 -0.00002 3.03153 D70 -0.04715 0.00000 0.00000 0.00001 0.00001 -0.04714 D71 0.07620 0.00000 0.00008 -0.00001 0.00007 0.07627 D72 -3.12337 -0.00000 0.00006 -0.00004 0.00003 -3.12335 D73 -3.07340 0.00000 0.00004 0.00001 0.00005 -3.07335 D74 0.01021 -0.00000 0.00003 -0.00002 0.00001 0.01022 D75 0.01004 0.00000 -0.00000 0.00003 0.00002 0.01007 D76 3.13341 0.00000 -0.00002 0.00002 -0.00000 3.13341 D77 -3.10934 0.00000 0.00002 0.00001 0.00003 -3.10931 D78 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01404 D79 -2.96841 0.00000 0.00020 0.00005 0.00025 -2.96816 D80 0.17130 0.00000 0.00020 0.00005 0.00025 0.17154 D81 0.19225 0.00000 0.00022 0.00006 0.00028 0.19253 D82 -2.95123 0.00000 0.00022 0.00006 0.00028 -2.95095 D83 -3.13619 0.00000 0.00001 0.00000 0.00001 -3.13618 D84 0.02073 0.00000 0.00002 0.00001 0.00003 0.02076 D85 0.00728 0.00000 0.00001 0.00000 0.00001 0.00730 D86 -3.11898 0.00000 0.00002 0.00001 0.00003 -3.11895 D87 3.13658 -0.00000 -0.00001 -0.00000 -0.00001 3.13657 D88 -0.00354 -0.00000 -0.00001 -0.00000 -0.00001 -0.00354 D89 -0.00685 -0.00000 -0.00001 -0.00000 -0.00001 -0.00686 D90 3.13622 -0.00000 -0.00001 -0.00000 -0.00001 3.13621 D91 -0.00253 0.00000 -0.00000 0.00000 -0.00000 -0.00253 D92 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13877 D93 3.12400 -0.00000 -0.00002 -0.00000 -0.00002 3.12398 D94 -0.01225 -0.00000 -0.00001 -0.00000 -0.00001 -0.01226 D95 -0.00275 -0.00000 -0.00000 -0.00000 -0.00001 -0.00275 D96 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D97 3.13354 -0.00000 -0.00001 -0.00000 -0.00001 3.13353 D98 -0.00546 -0.00000 -0.00001 -0.00000 -0.00001 -0.00547 D99 0.00317 0.00000 0.00000 0.00000 0.00001 0.00318 D100 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14001 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13831 0.00000 0.00001 0.00000 0.00001 -3.13830 D106 0.00178 0.00000 0.00000 0.00000 0.00000 0.00179 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001217 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-1.416232D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191261 5.320699 7.767765 2 9 0 -0.084322 7.408016 1.302206 3 9 0 3.023812 10.138982 4.855505 4 8 0 2.706662 5.902357 5.080562 5 1 0 1.753774 5.743823 5.047707 6 7 0 4.790303 6.209520 1.518647 7 7 0 4.789697 8.214664 2.570315 8 7 0 4.681979 7.206692 3.464091 9 7 0 1.891599 7.702400 8.786311 10 7 0 -0.112797 9.178341 15.967421 11 6 0 4.855347 7.564213 1.423699 12 6 0 4.671235 6.023250 2.818130 13 6 0 4.425733 7.483437 4.851098 14 6 0 2.925878 7.294771 5.180981 15 6 0 2.069855 8.089428 4.135789 16 6 0 1.313757 7.388820 3.192376 17 6 0 0.638276 8.094039 2.204314 18 6 0 0.638258 9.494712 2.177603 19 6 0 1.426677 10.145035 3.095891 20 6 0 2.152873 9.479205 4.039797 21 6 0 2.572789 7.821333 6.510747 22 6 0 2.210648 7.097008 7.635793 23 6 0 1.754970 5.480871 9.399378 24 6 0 1.647027 6.822350 9.771836 25 6 0 1.276954 7.306375 11.109409 26 6 0 1.213766 6.443430 12.212311 27 6 0 0.856065 6.920903 13.463924 28 6 0 0.557473 8.280516 13.629312 29 6 0 0.623735 9.153473 12.534127 30 6 0 0.981897 8.665811 11.287078 31 6 0 0.187962 8.776552 14.918714 32 1 0 4.961397 8.086995 0.483317 33 1 0 4.575371 5.080020 3.334762 34 1 0 1.295599 6.306025 3.160014 35 1 0 -0.024080 10.010047 1.483296 36 1 0 2.585764 8.897940 6.640298 37 1 0 1.578161 4.605203 10.009586 38 1 0 1.458027 5.391358 12.104267 39 1 0 0.810333 6.251624 14.316792 40 1 0 0.392817 10.205200 12.669007 41 1 0 1.037133 9.330431 10.431537 42 1 0 4.729732 8.510071 5.044681 43 1 0 5.001601 6.800061 5.480608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165097 0.000000 3 F 5.691243 5.453861 0.000000 4 O 2.797325 4.932806 4.254436 0.000000 5 H 2.787319 4.491871 4.579013 0.966545 0.000000 6 N 6.826163 5.024461 5.449384 4.138012 4.678851 7 N 6.491563 5.100475 3.470367 3.998391 4.632424 8 N 5.318106 5.237547 3.644705 2.866381 3.636235 9 N 2.607629 7.746144 4.761310 4.199650 4.222816 10 N 9.350104 14.771709 11.586019 11.713460 11.598283 11 C 7.237256 4.943631 4.664894 4.555354 5.105585 12 C 5.580568 5.179857 4.878949 2.998793 3.682482 13 C 4.263478 5.739418 3.002885 2.346842 3.194413 14 C 3.335877 4.911112 2.864447 1.413137 1.948597 15 C 4.568572 3.624085 2.372487 2.466050 2.536408 16 C 5.097188 2.351114 3.640560 2.777589 2.518310 17 C 6.407431 1.344089 4.111130 4.165873 3.853925 18 C 7.147316 2.375445 3.643778 5.060680 4.852942 19 C 6.759084 3.604399 2.376367 4.855677 4.825686 20 C 5.585015 4.097470 1.363533 3.766127 3.889504 21 C 2.824682 5.861738 2.883530 2.397045 2.669704 22 C 1.781310 6.743733 4.200577 2.863989 2.956017 23 C 1.696515 8.524146 6.629837 4.442470 4.359608 24 C 2.562703 8.664595 6.088177 4.896660 4.846856 25 C 3.993175 9.901748 7.084242 6.353135 6.277990 26 C 4.687217 11.029317 8.429470 7.306391 7.218906 27 C 6.065445 12.207743 9.442460 8.645398 8.545414 28 C 6.766647 12.374599 9.301420 9.129939 9.028283 29 C 6.313913 11.388766 8.105112 8.394282 8.303564 30 C 5.003788 10.120105 6.906865 7.009447 6.932789 31 C 8.190982 13.687816 10.543549 10.554340 10.444424 32 H 8.269778 5.156634 5.203932 5.566967 6.050864 33 H 5.039188 5.591385 5.505732 2.686285 3.366931 34 H 4.796296 2.563204 4.533538 2.417137 2.022222 35 H 8.148145 2.609021 4.547314 6.104948 5.836648 36 H 3.771401 6.151785 2.217556 3.379484 3.630015 37 H 2.431787 9.297208 7.699167 5.220288 5.093873 38 H 4.398622 11.096408 8.805462 7.152108 7.071544 39 H 6.757465 13.096453 10.465514 9.435359 9.330803 40 H 7.149470 11.715633 8.244837 9.025123 8.935340 41 H 4.950317 9.396703 5.974344 6.570537 6.508683 42 H 4.902154 6.196431 2.366284 3.300647 4.063061 43 H 3.913771 6.610240 3.930750 2.496528 3.442590 6 7 8 9 10 6 N 0.000000 7 N 2.264201 0.000000 8 N 2.188799 1.351461 0.000000 9 N 7.965558 6.877499 6.029757 0.000000 10 N 15.544175 14.298447 13.535529 7.600286 0.000000 11 C 1.359574 1.319895 2.078720 7.937943 15.453404 12 C 1.318154 2.208560 1.348301 6.794491 14.343829 13 C 3.586225 2.422630 1.437372 4.685688 12.126153 14 C 4.250475 3.337005 2.457511 3.772837 11.363480 15 C 4.217147 3.140691 2.837886 4.670002 12.080447 16 C 4.034661 3.626450 3.384068 5.632436 12.978414 17 C 4.610952 4.169269 4.327350 6.711697 13.826169 18 C 5.335372 4.362018 4.820972 6.961197 13.813880 19 C 5.412020 3.913115 4.400730 6.209951 12.999260 20 C 4.899293 3.272810 3.448497 5.074909 12.144629 21 C 5.695294 4.538325 3.756139 2.378309 9.923836 22 C 6.697891 5.793075 4.850011 1.338649 8.896424 23 C 8.476444 7.957342 6.839113 2.308616 7.765245 24 C 8.852733 7.979776 7.010442 1.343712 6.858057 25 C 10.272751 9.277956 8.369887 2.435448 5.388502 26 C 11.278332 10.435163 9.441526 3.712403 4.831187 27 C 12.596585 11.654098 10.710553 4.854187 3.507452 28 C 12.995156 11.841346 11.022539 5.056557 2.592702 29 C 12.139520 10.840394 10.125455 4.214169 3.511497 30 C 10.768453 9.522859 8.776033 2.830116 4.833907 31 C 14.399062 13.189945 12.404396 6.454653 1.162617 32 H 2.150836 2.097937 3.120580 8.860659 16.330829 33 H 2.149475 3.233621 2.133266 6.618073 14.084006 34 H 3.862170 4.024844 3.517276 5.827546 13.200889 35 H 6.133803 5.251425 5.824890 7.894877 14.508255 36 H 6.190227 4.678563 4.164460 2.552754 9.713706 37 H 9.218879 8.870452 7.697073 3.344738 7.698619 38 H 11.127839 10.486531 9.399039 4.066661 5.633177 39 H 13.402778 12.556615 11.562133 5.818944 3.484597 40 H 12.634630 11.192782 10.588600 4.856510 3.491363 41 H 10.161988 8.782112 8.144967 2.467259 5.656101 42 H 4.210597 2.492659 2.049230 4.765199 11.966742 43 H 4.011300 3.242809 2.081790 4.627526 11.907415 11 12 13 14 15 11 C 0.000000 12 C 2.086360 0.000000 13 C 3.455164 2.515030 0.000000 14 C 4.232329 3.200953 1.547250 0.000000 15 C 3.923041 3.573863 2.535558 1.567380 0.000000 16 C 3.962554 3.643830 3.527705 2.561704 1.397342 17 C 4.321314 4.574898 4.660808 3.838293 2.404170 18 C 4.698833 5.359685 5.053491 4.369579 2.803353 19 C 4.605718 5.252944 4.377122 3.836562 2.391774 20 C 4.220725 4.447273 3.131644 2.582941 1.395559 21 C 5.581598 4.612158 2.510380 1.473166 2.442385 22 C 6.767778 5.515191 3.579169 2.564521 3.640707 23 C 8.807048 7.218837 5.641816 4.738790 5.882949 24 C 8.974133 7.624856 5.689631 4.789008 5.792175 25 C 10.328811 9.050572 7.008038 6.153482 7.062098 26 C 11.441652 10.019046 8.098505 7.286680 8.286881 27 C 12.703350 11.344348 9.340221 8.545821 9.479073 28 C 12.960007 11.785582 9.625788 8.829232 9.615133 29 C 11.994744 10.980945 8.733449 7.926121 8.588104 30 C 10.653796 9.608196 7.394582 6.553109 7.256501 31 C 14.330724 13.194868 10.999442 10.223273 10.967457 32 H 1.081141 3.129630 4.441704 5.180637 4.658495 33 H 3.146707 1.079714 2.845713 3.321818 3.996973 34 H 4.155674 3.404668 3.747506 2.778441 2.175347 35 H 5.458430 6.302564 6.125903 5.454158 3.887037 36 H 5.843178 5.217471 2.930450 2.194410 2.681868 37 H 9.654695 7.955816 6.557659 5.689073 6.847122 38 H 11.416550 9.846641 8.111259 7.328674 8.435079 39 H 13.576334 12.131692 10.207244 9.435398 10.421935 40 H 12.383292 11.525335 9.208263 8.423629 8.950126 41 H 9.941802 9.061353 6.784931 5.939664 6.499465 42 H 3.744588 3.338448 1.088057 2.179316 2.842177 43 H 4.130839 2.793093 1.093120 2.154795 3.473636 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433279 1.400927 0.000000 19 C 2.760214 2.371301 1.373964 0.000000 20 C 2.406646 2.753486 2.400430 1.364422 0.000000 21 C 3.575446 4.728856 5.031774 4.286538 3.005073 22 C 4.542414 5.741724 6.165488 5.524110 4.313860 23 C 6.508595 7.735929 8.337386 7.848322 6.698516 24 C 6.612205 7.739649 8.113662 7.460364 6.338062 25 C 7.917547 8.962647 9.218129 8.502757 7.447673 26 C 9.069894 10.159513 10.504137 9.841561 8.768571 27 C 10.292382 11.322655 11.578125 10.872752 9.850929 28 C 10.502225 11.426806 11.516182 10.732423 9.794946 29 C 9.531969 10.384009 10.362155 9.524086 8.637014 30 C 8.201527 9.107228 9.153563 8.335555 7.386195 31 C 11.861712 12.740666 12.769277 11.966048 11.077248 32 H 4.596925 4.653090 4.851990 4.853382 4.740739 33 H 3.998619 5.085562 6.027386 5.968728 5.071331 34 H 1.083430 2.131297 3.400728 3.841782 3.402646 35 H 3.403174 2.151667 1.089185 2.173333 3.399502 36 H 3.972859 4.910898 4.905565 3.932118 2.699606 37 H 7.368364 8.601026 9.280662 8.860692 7.728168 38 H 9.134138 10.294929 10.772567 10.185738 9.068020 39 H 11.193716 12.253009 12.566111 11.893155 10.855244 40 H 9.929082 10.678345 10.518298 9.628969 8.836749 41 H 7.500122 8.329163 8.265200 7.391010 6.490097 42 H 4.044394 4.998078 5.092133 4.169060 2.930736 43 H 4.379822 5.607771 6.099980 5.445715 4.167614 21 22 23 24 25 21 C 0.000000 22 C 1.386189 0.000000 23 C 3.806676 2.435113 0.000000 24 C 3.534078 2.226159 1.396404 0.000000 25 C 4.805419 3.603002 2.546600 1.469807 0.000000 26 C 6.021079 4.729212 3.021922 2.507431 1.401806 27 C 7.218350 5.986068 4.404800 3.777148 2.422701 28 C 7.412578 6.328977 5.211944 4.265383 2.795803 29 C 6.469506 5.544457 4.959269 3.756528 2.422455 30 C 5.104647 4.159670 3.782182 2.477237 1.402387 31 C 8.791686 7.742936 6.616653 5.695447 4.225888 32 H 6.488909 7.726876 9.826963 9.942885 11.273788 33 H 4.648872 5.306508 6.700366 7.283326 8.733919 34 H 3.892915 4.636332 6.310433 6.641257 8.012111 35 H 6.067080 7.164707 9.292083 9.036255 10.082885 36 H 1.084451 2.091669 4.469799 3.872446 4.921282 37 H 4.855374 3.499147 1.081855 2.230922 2.932008 38 H 6.199592 4.841791 2.722612 2.742935 2.165599 39 H 8.155033 6.878321 5.066297 4.656437 3.408452 40 H 6.954082 6.188587 5.904678 4.627128 3.408406 41 H 4.473054 3.765833 4.049662 2.664140 2.147982 42 H 2.697427 3.880256 6.081829 5.890455 7.081770 43 H 2.829013 3.538703 5.257150 5.446862 6.768511 26 27 28 29 30 26 C 0.000000 27 C 1.386530 0.000000 28 C 2.411120 1.401805 0.000000 29 C 2.792138 2.429582 1.402097 0.000000 30 C 2.418429 2.792704 2.411358 1.386082 0.000000 31 C 3.717573 2.450757 1.430086 2.453207 3.719055 32 H 12.422372 13.664175 13.865395 12.852031 11.527910 33 H 9.590106 10.946324 11.504974 10.809105 9.434526 34 H 9.053710 10.331594 10.679403 9.820048 8.468540 35 H 11.373864 12.403746 12.282312 11.102893 9.946512 36 H 6.241340 7.311799 7.303526 6.217079 4.921264 37 H 2.892034 4.220941 5.258531 5.288761 4.298378 38 H 1.085445 2.133197 3.388804 3.877412 3.408304 39 H 2.151369 1.085085 2.157074 3.410783 3.877744 40 H 3.877298 3.410733 2.157245 1.085194 2.150921 41 H 3.396635 3.877368 3.399729 2.150138 1.084768 42 H 8.246692 9.402893 9.547582 8.565335 7.282722 43 H 7.732444 8.996299 9.399117 8.628811 7.304392 31 32 33 34 35 31 C 0.000000 32 H 15.219785 0.000000 33 H 12.926780 4.161929 0.000000 34 H 12.066374 4.875924 3.505785 0.000000 35 H 13.493588 5.436274 6.991999 4.274659 0.000000 36 H 8.619534 6.649036 5.427856 4.527132 5.885808 37 H 6.590322 10.692004 7.332257 7.063234 10.221406 38 H 4.581889 12.433283 9.312303 8.992367 11.676213 39 H 2.669254 14.559016 11.668468 11.167459 13.398530 40 H 2.672860 13.185210 11.440689 10.316954 11.195178 41 H 4.600285 10.766293 8.997185 7.879650 9.036541 42 H 10.871761 4.586797 3.835740 4.494781 6.126346 43 H 10.777545 5.160498 2.782960 4.400418 7.179136 36 37 38 39 40 36 H 0.000000 37 H 5.549321 0.000000 38 H 6.589603 2.240572 0.000000 39 H 8.311661 4.674643 2.460656 0.000000 40 H 6.547005 6.311698 4.962527 4.303519 0.000000 41 H 4.118107 4.774781 4.300171 4.962428 2.487295 42 H 2.700561 7.059084 8.382611 10.316700 8.933792 43 H 3.403270 6.086787 7.642919 9.795185 9.192875 41 42 43 41 H 0.000000 42 H 6.582286 0.000000 43 H 6.828725 1.785520 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410193 0.0578774 0.0550362 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7279229282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6829569242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000217 0.000137 -0.000075 Rot= 1.000000 -0.000002 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3147 517. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3289 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000936 -0.000001711 0.000000642 2 9 0.000000256 -0.000000182 0.000000611 3 9 -0.000001260 0.000000783 0.000000413 4 8 -0.000003205 -0.000004852 -0.000000884 5 1 0.000003336 0.000000683 0.000000524 6 7 0.000002162 -0.000000237 -0.000001540 7 7 0.000005755 0.000000470 -0.000000359 8 7 -0.000006902 -0.000000857 -0.000002480 9 7 0.000001175 0.000001015 -0.000000230 10 7 0.000000755 -0.000000028 0.000000937 11 6 -0.000005276 0.000002992 -0.000000577 12 6 0.000002761 0.000000563 0.000001715 13 6 0.000001126 -0.000002919 0.000001998 14 6 -0.000002819 0.000012139 -0.000001951 15 6 0.000002486 -0.000007360 0.000001677 16 6 -0.000000134 0.000002112 -0.000001438 17 6 -0.000001554 -0.000002410 -0.000000193 18 6 -0.000001232 0.000002923 0.000000531 19 6 0.000000240 -0.000002902 0.000000991 20 6 -0.000001251 0.000003159 -0.000001606 21 6 -0.000000505 -0.000002819 -0.000000407 22 6 0.000002433 0.000002265 -0.000000442 23 6 0.000001348 -0.000000114 -0.000001845 24 6 -0.000000320 -0.000000025 0.000002743 25 6 -0.000000011 0.000000085 0.000000038 26 6 0.000001679 -0.000001175 -0.000001356 27 6 0.000000042 0.000000602 0.000002147 28 6 0.000001204 -0.000000983 -0.000000398 29 6 -0.000000126 0.000001013 0.000000774 30 6 0.000000087 -0.000001688 -0.000000826 31 6 -0.000000176 -0.000001129 -0.000000337 32 1 -0.000000664 0.000000576 -0.000000322 33 1 -0.000000848 0.000001120 0.000000628 34 1 -0.000000149 -0.000000228 0.000001254 35 1 -0.000000961 -0.000000999 0.000000274 36 1 -0.000001542 0.000000239 -0.000000275 37 1 0.000000519 -0.000000441 0.000000382 38 1 0.000001224 0.000000124 0.000000005 39 1 0.000001050 -0.000000153 -0.000000115 40 1 0.000000115 -0.000000775 0.000000183 41 1 0.000000029 -0.000000182 0.000000060 42 1 -0.000000500 -0.000000170 -0.000000837 43 1 0.000000589 0.000001478 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012139 RMS 0.000002074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004212 RMS 0.000000817 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.72D-09 DEPred=-1.42D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.92D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00097 0.00401 0.00556 0.00918 0.01048 Eigenvalues --- 0.01384 0.01515 0.01584 0.01628 0.01791 Eigenvalues --- 0.01826 0.01839 0.02020 0.02053 0.02062 Eigenvalues --- 0.02113 0.02124 0.02130 0.02165 0.02167 Eigenvalues --- 0.02179 0.02190 0.02195 0.02200 0.02218 Eigenvalues --- 0.02297 0.02319 0.02350 0.02397 0.02463 Eigenvalues --- 0.02497 0.02522 0.03162 0.03869 0.05180 Eigenvalues --- 0.05366 0.05593 0.06400 0.07099 0.07806 Eigenvalues --- 0.08166 0.08193 0.09382 0.12715 0.14211 Eigenvalues --- 0.15710 0.15839 0.15945 0.15977 0.16000 Eigenvalues --- 0.16003 0.16009 0.16016 0.16094 0.16231 Eigenvalues --- 0.16302 0.17673 0.20754 0.22030 0.22254 Eigenvalues --- 0.22671 0.23000 0.23560 0.23623 0.23883 Eigenvalues --- 0.24024 0.24473 0.24835 0.24894 0.24936 Eigenvalues --- 0.25063 0.25112 0.25887 0.25931 0.26692 Eigenvalues --- 0.27246 0.29723 0.32856 0.34075 0.34405 Eigenvalues --- 0.34573 0.34898 0.35023 0.35231 0.35279 Eigenvalues --- 0.35308 0.35371 0.35447 0.35542 0.35773 Eigenvalues --- 0.35920 0.36149 0.36537 0.36921 0.40740 Eigenvalues --- 0.40870 0.41289 0.41566 0.42123 0.42330 Eigenvalues --- 0.43733 0.43975 0.44703 0.45404 0.45707 Eigenvalues --- 0.46180 0.46503 0.47223 0.47589 0.48406 Eigenvalues --- 0.49728 0.51186 0.51671 0.52231 0.53368 Eigenvalues --- 0.53922 0.54655 0.55031 0.56139 0.57030 Eigenvalues --- 0.61000 0.68921 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.38147778D-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= 9.73105282D-04 Quartic linear search produced a step of 0.12987. Iteration 1 RMS(Cart)= 0.00019781 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36619 0.00000 0.00000 0.00002 0.00002 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00001 -0.00001 2.53995 R4 2.57670 0.00000 0.00000 0.00001 0.00001 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00001 -0.00001 1.82650 R6 2.67044 0.00000 0.00000 0.00002 0.00002 2.67046 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49095 0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54792 -0.00000 0.00000 0.00000 0.00000 2.54792 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52968 0.00000 -0.00000 0.00000 0.00000 2.52968 R14 2.53925 0.00000 -0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92388 0.00000 -0.00000 -0.00000 -0.00000 2.92387 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R21 2.96192 -0.00000 -0.00000 -0.00002 -0.00002 2.96190 R22 2.78388 -0.00000 0.00000 0.00000 0.00001 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63722 0.00000 -0.00000 0.00000 0.00000 2.63722 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00001 0.00001 2.64738 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00001 -0.00001 2.57838 R31 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R32 2.04932 0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 -0.00000 2.63882 R34 2.04441 0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77753 -0.00000 0.00000 0.00000 0.00000 2.77753 R36 2.64903 -0.00000 -0.00000 0.00000 0.00000 2.64903 R37 2.65013 -0.00000 0.00000 0.00000 0.00000 2.65013 R38 2.62016 0.00000 -0.00000 0.00000 0.00000 2.62016 R39 2.05119 -0.00000 -0.00000 -0.00000 -0.00000 2.05119 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 -0.00000 -0.00000 2.61931 R45 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04991 0.00000 -0.00000 -0.00000 -0.00000 2.04991 A1 1.55070 0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89333 -0.00000 -0.00000 -0.00001 -0.00001 1.89332 A3 1.78644 -0.00000 -0.00000 -0.00000 -0.00000 1.78644 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 -0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25219 -0.00000 0.00000 0.00001 0.00001 2.25221 A8 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95794 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 -0.00000 -0.00000 -0.00000 2.12022 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21828 0.00000 -0.00000 0.00000 0.00000 2.21828 A14 2.13915 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87920 -0.00000 0.00000 -0.00000 -0.00000 1.87920 A17 1.91923 0.00000 0.00000 0.00001 0.00001 1.91923 A18 1.92619 0.00000 -0.00000 -0.00001 -0.00001 1.92618 A19 1.88774 0.00000 -0.00000 0.00000 0.00000 1.88774 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A21 1.82903 -0.00000 0.00000 -0.00001 -0.00001 1.82902 A22 1.94707 -0.00000 0.00000 0.00000 0.00001 1.94707 A23 1.95968 -0.00000 0.00000 -0.00001 -0.00001 1.95968 A24 1.90226 0.00000 0.00000 0.00001 0.00001 1.90227 A25 1.96190 -0.00000 0.00000 0.00001 0.00001 1.96190 A26 1.86482 0.00000 -0.00000 -0.00000 -0.00001 1.86482 A27 2.08465 0.00000 0.00000 0.00001 0.00001 2.08465 A28 2.11563 0.00000 -0.00000 -0.00000 -0.00000 2.11563 A29 2.07723 -0.00000 -0.00000 -0.00001 -0.00001 2.07722 A30 2.08148 0.00000 0.00000 0.00000 0.00001 2.08148 A31 2.12978 -0.00000 -0.00000 -0.00001 -0.00001 2.12977 A32 2.06912 0.00000 0.00000 0.00001 0.00001 2.06912 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07108 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09152 A35 2.11896 -0.00000 -0.00000 -0.00000 -0.00000 2.11895 A36 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A37 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 A38 2.15441 0.00000 -0.00000 0.00000 0.00000 2.15441 A39 2.13743 0.00000 -0.00000 0.00000 -0.00000 2.13743 A40 2.06999 0.00000 -0.00000 -0.00001 -0.00001 2.06998 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09659 -0.00000 0.00000 0.00001 0.00001 2.09659 A43 2.22491 0.00000 -0.00000 -0.00001 -0.00001 2.22490 A44 2.04858 -0.00000 0.00000 0.00001 0.00001 2.04859 A45 2.00967 -0.00000 -0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 -0.00000 -0.00000 -0.00000 1.96568 A47 2.19449 -0.00000 0.00000 -0.00000 -0.00000 2.19449 A48 2.12176 0.00000 -0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10374 -0.00000 0.00000 0.00001 0.00001 2.10375 A51 2.23255 -0.00000 -0.00000 -0.00001 -0.00001 2.23254 A52 2.00367 -0.00000 0.00000 0.00000 0.00000 2.00367 A53 2.09162 0.00000 0.00000 0.00001 0.00001 2.09163 A54 2.18775 -0.00000 -0.00000 -0.00001 -0.00001 2.18774 A55 2.12306 -0.00000 -0.00000 -0.00000 -0.00000 2.12305 A56 2.08001 -0.00000 0.00000 0.00000 0.00000 2.08001 A57 2.08011 0.00000 0.00000 0.00000 0.00000 2.08012 A58 2.10581 -0.00000 -0.00000 -0.00000 -0.00000 2.10581 A59 2.10390 -0.00000 -0.00000 -0.00000 -0.00000 2.10390 A60 2.07337 0.00000 0.00000 0.00000 0.00000 2.07338 A61 2.08915 -0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A65 2.09189 -0.00000 -0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A68 2.09009 0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 -0.00000 -0.00000 -0.00000 2.10528 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14103 0.00000 -0.00000 -0.00000 -0.00000 3.14103 D1 -0.00549 -0.00000 0.00000 -0.00002 -0.00002 -0.00551 D2 3.08254 -0.00000 -0.00000 -0.00003 -0.00003 3.08251 D3 -0.00242 0.00000 -0.00000 0.00002 0.00002 -0.00240 D4 3.11883 -0.00000 -0.00000 -0.00002 -0.00002 3.11880 D5 -2.88721 -0.00000 -0.00001 -0.00007 -0.00008 -2.88729 D6 -0.83136 -0.00000 -0.00001 -0.00006 -0.00006 -0.83143 D7 1.26147 0.00000 -0.00001 -0.00006 -0.00007 1.26139 D8 0.00432 0.00000 -0.00000 0.00005 0.00004 0.00437 D9 3.13765 -0.00000 0.00000 -0.00001 -0.00001 3.13764 D10 -0.01285 -0.00000 -0.00000 -0.00000 -0.00000 -0.01286 D11 3.12771 -0.00000 0.00000 -0.00003 -0.00003 3.12768 D12 -0.01353 0.00000 -0.00001 0.00006 0.00006 -0.01348 D13 -3.01421 0.00000 -0.00001 -0.00001 -0.00002 -3.01423 D14 0.00570 -0.00000 0.00001 -0.00007 -0.00006 0.00564 D15 -3.12778 -0.00000 0.00000 -0.00001 -0.00001 -3.12779 D16 0.01752 -0.00000 0.00000 -0.00004 -0.00003 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00001 -0.00001 -3.12310 D18 3.00280 0.00000 0.00001 0.00004 0.00005 3.00285 D19 -0.13782 0.00000 0.00001 0.00007 0.00007 -0.13774 D20 1.73122 0.00000 -0.00000 0.00004 0.00004 1.73126 D21 -0.37667 0.00000 -0.00000 0.00005 0.00005 -0.37662 D22 -2.46601 0.00000 -0.00000 0.00005 0.00005 -2.46596 D23 -1.23938 -0.00000 -0.00000 -0.00004 -0.00005 -1.23942 D24 2.93592 -0.00000 -0.00000 -0.00004 -0.00004 2.93588 D25 0.84658 -0.00000 -0.00000 -0.00003 -0.00004 0.84654 D26 0.01216 0.00000 -0.00000 0.00002 0.00002 0.01218 D27 -3.07841 0.00000 0.00000 0.00003 0.00003 -3.07838 D28 -0.01438 -0.00000 -0.00000 -0.00000 -0.00000 -0.01438 D29 -3.13882 -0.00000 0.00000 0.00001 0.00001 -3.13880 D30 1.20736 0.00000 0.00000 0.00002 0.00002 1.20739 D31 -0.87878 0.00000 -0.00000 0.00002 0.00002 -0.87876 D32 -2.94276 -0.00000 0.00000 0.00001 0.00001 -2.94275 D33 -2.99602 0.00000 0.00000 0.00002 0.00002 -2.99600 D34 1.20102 0.00000 -0.00000 0.00001 0.00001 1.20104 D35 -0.86296 -0.00000 0.00000 0.00001 0.00001 -0.86295 D36 -0.89739 -0.00000 -0.00000 0.00001 0.00001 -0.89738 D37 -2.98354 0.00000 -0.00000 0.00001 0.00000 -2.98353 D38 1.23567 -0.00000 0.00000 0.00000 0.00000 1.23567 D39 -0.09125 0.00000 0.00000 -0.00000 0.00000 -0.09125 D40 -3.11734 -0.00000 0.00000 0.00000 0.00000 -3.11733 D41 1.92001 -0.00000 0.00000 -0.00000 -0.00000 1.92001 D42 -1.10608 -0.00000 0.00000 -0.00000 0.00000 -1.10607 D43 -2.23914 0.00000 0.00000 0.00001 0.00001 -2.23913 D44 1.01795 -0.00000 0.00000 0.00001 0.00001 1.01797 D45 0.12701 0.00000 0.00001 0.00005 0.00006 0.12707 D46 -3.00640 -0.00000 0.00001 0.00005 0.00006 -3.00634 D47 -1.93022 0.00000 0.00000 0.00007 0.00007 -1.93015 D48 1.21955 0.00000 0.00001 0.00007 0.00007 1.21962 D49 2.26704 0.00000 0.00000 0.00005 0.00006 2.26710 D50 -0.86638 -0.00000 0.00001 0.00005 0.00006 -0.86632 D51 -3.05608 -0.00000 0.00000 0.00001 0.00001 -3.05608 D52 0.00389 0.00000 0.00000 0.00001 0.00002 0.00390 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02743 D54 3.03253 0.00000 0.00000 0.00001 0.00001 3.03254 D55 0.02812 -0.00000 0.00000 -0.00001 -0.00001 0.02811 D56 3.10840 0.00000 -0.00000 -0.00001 -0.00001 3.10839 D57 -2.99845 -0.00000 0.00000 -0.00001 -0.00000 -2.99846 D58 0.08183 -0.00000 -0.00000 -0.00001 -0.00001 0.08182 D59 3.14044 -0.00000 0.00000 0.00000 0.00001 3.14045 D60 -0.06274 0.00000 -0.00000 -0.00000 -0.00000 -0.06274 D61 0.07762 -0.00000 0.00000 -0.00000 -0.00000 0.07762 D62 -3.12556 -0.00000 -0.00000 -0.00001 -0.00001 -3.12557 D63 -3.10711 0.00000 -0.00000 -0.00000 -0.00000 -3.10711 D64 0.10061 0.00000 0.00000 0.00000 0.00000 0.10061 D65 0.09678 0.00000 0.00000 0.00000 0.00000 0.09678 D66 -2.97869 -0.00000 0.00000 0.00001 0.00001 -2.97868 D67 -0.04155 -0.00000 -0.00000 -0.00001 -0.00001 -0.04156 D68 3.03075 -0.00000 -0.00000 -0.00001 -0.00002 3.03073 D69 3.03153 0.00000 -0.00000 0.00001 0.00001 3.03154 D70 -0.04714 0.00000 0.00000 0.00001 0.00001 -0.04713 D71 0.07627 -0.00000 0.00001 0.00000 0.00001 0.07628 D72 -3.12335 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D73 -3.07335 -0.00000 0.00001 0.00000 0.00001 -3.07334 D74 0.01022 -0.00000 0.00000 -0.00001 -0.00001 0.01022 D75 0.01007 -0.00000 0.00000 -0.00002 -0.00001 0.01005 D76 3.13341 -0.00000 -0.00000 -0.00003 -0.00003 3.13338 D77 -3.10931 0.00000 0.00000 0.00003 0.00003 -3.10928 D78 0.01404 0.00000 0.00000 0.00001 0.00001 0.01405 D79 -2.96816 0.00000 0.00003 0.00022 0.00025 -2.96791 D80 0.17154 0.00000 0.00003 0.00021 0.00024 0.17179 D81 0.19253 0.00000 0.00004 0.00023 0.00027 0.19279 D82 -2.95095 0.00000 0.00004 0.00023 0.00026 -2.95069 D83 -3.13618 0.00000 0.00000 0.00001 0.00001 -3.13618 D84 0.02076 0.00000 0.00000 0.00002 0.00003 0.02079 D85 0.00730 0.00000 0.00000 0.00001 0.00001 0.00731 D86 -3.11895 0.00000 0.00000 0.00003 0.00003 -3.11891 D87 3.13657 -0.00000 -0.00000 -0.00001 -0.00001 3.13656 D88 -0.00354 -0.00000 -0.00000 -0.00000 -0.00001 -0.00355 D89 -0.00686 -0.00000 -0.00000 -0.00001 -0.00001 -0.00688 D90 3.13621 -0.00000 -0.00000 -0.00001 -0.00001 3.13620 D91 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D92 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D93 3.12398 -0.00000 -0.00000 -0.00002 -0.00002 3.12395 D94 -0.01226 -0.00000 -0.00000 -0.00001 -0.00001 -0.01228 D95 -0.00275 -0.00000 -0.00000 -0.00001 -0.00001 -0.00276 D96 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D97 3.13353 -0.00000 -0.00000 -0.00001 -0.00001 3.13351 D98 -0.00547 -0.00000 -0.00000 -0.00001 -0.00001 -0.00548 D99 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D100 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00167 0.00000 0.00000 0.00000 0.00000 0.00168 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13830 0.00000 0.00000 0.00001 0.00001 -3.13830 D106 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001200 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-1.136751D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191235 5.320704 7.767767 2 9 0 -0.084345 7.408199 1.302179 3 9 0 3.023942 10.138948 4.855512 4 8 0 2.706531 5.902348 5.080548 5 1 0 1.753637 5.743868 5.047749 6 7 0 4.790319 6.209446 1.518635 7 7 0 4.789791 8.214569 2.570345 8 7 0 4.681941 7.206587 3.464094 9 7 0 1.891568 7.702417 8.786301 10 7 0 -0.112851 9.178292 15.967430 11 6 0 4.855421 7.564141 1.423716 12 6 0 4.671177 6.023159 2.818107 13 6 0 4.425692 7.483325 4.851102 14 6 0 2.925823 7.294759 5.180964 15 6 0 2.069858 8.089462 4.135778 16 6 0 1.313720 7.388908 3.192355 17 6 0 0.638295 8.094171 2.204286 18 6 0 0.638369 9.494849 2.177580 19 6 0 1.426826 10.145115 3.095876 20 6 0 2.152963 9.479233 4.039786 21 6 0 2.572741 7.821340 6.510729 22 6 0 2.210606 7.097022 7.635782 23 6 0 1.754998 5.480890 9.399395 24 6 0 1.647038 6.822372 9.771840 25 6 0 1.276967 7.306389 11.109417 26 6 0 1.214111 6.443496 12.212379 27 6 0 0.856396 6.920952 13.463995 28 6 0 0.557458 8.280498 13.629323 29 6 0 0.623399 9.153406 12.534077 30 6 0 0.981577 8.665761 11.287028 31 6 0 0.187928 8.776515 14.918724 32 1 0 4.961549 8.086936 0.483352 33 1 0 4.575225 5.079926 3.334717 34 1 0 1.295489 6.306115 3.160002 35 1 0 -0.023936 10.010229 1.483276 36 1 0 2.585714 8.897947 6.640274 37 1 0 1.578195 4.605232 10.009619 38 1 0 1.458662 5.391488 12.104378 39 1 0 0.810925 6.251717 14.316909 40 1 0 0.392217 10.205080 12.668913 41 1 0 1.036567 9.330342 10.431442 42 1 0 4.729753 8.509937 5.044703 43 1 0 5.001508 6.799909 5.480615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165175 0.000000 3 F 5.691231 5.453863 0.000000 4 O 2.797318 4.932814 4.254430 0.000000 5 H 2.787303 4.491934 4.579013 0.966540 0.000000 6 N 6.826182 5.024561 5.449387 4.138080 4.678979 7 N 6.491545 5.100557 3.470367 3.998432 4.632508 8 N 5.318061 5.237557 3.644688 2.866393 3.636272 9 N 2.607637 7.746153 4.761308 4.199645 4.222761 10 N 9.350095 14.771718 11.586072 11.713452 11.598211 11 C 7.237257 4.943721 4.664887 4.555404 5.105690 12 C 5.580564 5.179900 4.878947 2.998845 3.682574 13 C 4.263410 5.739420 3.002874 2.346838 3.194411 14 C 3.335875 4.911106 2.864430 1.413147 1.948597 15 C 4.568599 3.624085 2.372486 2.466052 2.536434 16 C 5.097244 2.351112 3.640559 2.777599 2.518367 17 C 6.407501 1.344085 4.111135 4.165882 3.853984 18 C 7.147382 2.375448 3.643781 5.060690 4.852994 19 C 6.759129 3.604400 2.376371 4.855681 4.825721 20 C 5.585040 4.097466 1.363539 3.766129 3.889525 21 C 2.824690 5.861722 2.883511 2.397050 2.669669 22 C 1.781320 6.743750 4.200563 2.863985 2.955970 23 C 1.696518 8.524238 6.629827 4.442464 4.359586 24 C 2.562707 8.664644 6.088171 4.896652 4.846811 25 C 3.993176 9.901791 7.084253 6.353129 6.277938 26 C 4.687217 11.029466 8.429433 7.306379 7.218898 27 C 6.065443 12.207873 9.442443 8.645388 8.545394 28 C 6.766642 12.374623 9.301459 9.129932 9.028219 29 C 6.313907 11.388687 8.105200 8.394279 8.303463 30 C 5.003786 10.120023 6.906948 7.009445 6.932686 31 C 8.190974 13.687831 10.543596 10.554331 10.444354 32 H 8.269788 5.156763 5.203927 5.567023 6.050982 33 H 5.039179 5.591392 5.505725 2.686321 3.366995 34 H 4.796342 2.563209 4.533532 2.417140 2.022278 35 H 8.148218 2.609024 4.547318 6.104957 5.836700 36 H 3.771409 6.151734 2.217544 3.379491 3.629973 37 H 2.431793 9.297321 7.699157 5.220287 5.093861 38 H 4.398621 11.096644 8.805370 7.152087 7.071577 39 H 6.757463 13.096648 10.465469 9.435346 9.330807 40 H 7.149464 11.715473 8.244974 9.025123 8.935213 41 H 4.950316 9.396517 5.974487 6.570540 6.508544 42 H 4.902077 6.196439 2.366276 3.300641 4.063055 43 H 3.913662 6.610238 3.930738 2.496515 3.442566 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188800 1.351461 0.000000 9 N 7.965594 6.877507 6.029752 0.000000 10 N 15.544221 14.298482 13.535549 7.600298 0.000000 11 C 1.359575 1.319894 2.078721 7.937959 15.453441 12 C 1.318152 2.208559 1.348301 6.794518 14.343867 13 C 3.586232 2.422631 1.437373 4.685677 12.126172 14 C 4.250518 3.337029 2.457513 3.772839 11.363498 15 C 4.217204 3.140744 2.837888 4.670005 12.080471 16 C 4.034750 3.626525 3.384079 5.632444 12.978427 17 C 4.611032 4.169343 4.327355 6.711712 13.826196 18 C 5.335426 4.362073 4.820968 6.961214 13.813925 19 C 5.412048 3.913147 4.400716 6.209967 12.999318 20 C 4.899322 3.272842 3.448488 5.074919 12.144677 21 C 5.695336 4.538344 3.756146 2.378312 9.923857 22 C 6.697925 5.793079 4.849998 1.338649 8.896432 23 C 8.476459 7.957318 6.839066 2.308619 7.765226 24 C 8.852756 7.979765 7.010416 1.343713 6.858054 25 C 10.272781 9.277957 8.369873 2.435455 5.388498 26 C 11.278307 10.435086 9.441432 3.712391 4.831186 27 C 12.596571 11.654040 10.710481 4.854183 3.507451 28 C 12.995196 11.841368 11.022546 5.056569 2.592701 29 C 12.139608 10.840489 10.125536 4.214197 3.511495 30 C 10.768542 9.522953 8.776114 2.830151 4.833904 31 C 14.399105 13.189973 12.404409 6.454664 1.162617 32 H 2.150837 2.097935 3.120580 8.860677 16.330869 33 H 2.149473 3.233619 2.133263 6.618100 14.084038 34 H 3.862288 4.024927 3.517297 5.827538 13.200873 35 H 6.133861 5.251483 5.824888 7.894892 14.508299 36 H 6.190275 4.678599 4.164491 2.552755 9.713737 37 H 9.218896 8.870426 7.697024 3.344737 7.698574 38 H 11.127756 10.486372 9.398863 4.066625 5.633179 39 H 13.402731 12.556510 11.562013 5.818931 3.484598 40 H 12.634757 11.192939 10.588739 4.856548 3.491361 41 H 10.162125 8.782283 8.145123 2.467318 5.656098 42 H 4.210591 2.492648 2.049227 4.765179 11.966766 43 H 4.011300 3.242801 2.081794 4.627505 11.907421 11 12 13 14 15 11 C 0.000000 12 C 2.086359 0.000000 13 C 3.455166 2.515039 0.000000 14 C 4.232355 3.200988 1.547247 0.000000 15 C 3.923086 3.573896 2.535556 1.567368 0.000000 16 C 3.962630 3.643879 3.527708 2.561700 1.397343 17 C 4.321386 4.574933 4.660810 3.838289 2.404175 18 C 4.698880 5.359706 5.053490 4.369572 2.803357 19 C 4.605737 5.252951 4.377115 3.836549 2.391776 20 C 4.220744 4.447286 3.131641 2.582929 1.395559 21 C 5.581620 4.612195 2.510386 1.473169 2.442370 22 C 6.767792 5.515214 3.579145 2.564520 3.640711 23 C 8.807043 7.218831 5.641748 4.738788 5.882980 24 C 8.974136 7.624866 5.689591 4.789007 5.792192 25 C 10.328822 9.050589 7.008015 6.153488 7.062118 26 C 11.441601 10.018999 8.098388 7.286659 8.286917 27 C 12.703315 11.344317 9.340131 8.545809 9.479110 28 C 12.960034 11.785612 9.625792 8.829246 9.615157 29 C 11.994828 10.981031 8.733539 7.926159 8.588111 30 C 10.653880 9.608284 7.394675 6.553148 7.256504 31 C 14.330756 13.194902 10.999454 10.223288 10.967480 32 H 1.081140 3.129628 4.441704 5.180665 4.658551 33 H 3.146705 1.079713 2.845719 3.321844 3.996983 34 H 4.155771 3.404737 3.747508 2.778434 2.175342 35 H 5.458482 6.302586 6.125902 5.454150 3.887040 36 H 5.843209 5.217521 2.930496 2.194418 2.681838 37 H 9.654692 7.955809 6.557587 5.689074 6.847160 38 H 11.416433 9.846527 8.111045 7.328619 8.435118 39 H 13.576260 12.131622 10.207101 9.435371 10.421979 40 H 12.383425 11.525466 9.208422 8.423687 8.950124 41 H 9.941944 9.061497 6.785118 5.939731 6.499451 42 H 3.744579 3.338447 1.088056 2.179309 2.842180 43 H 4.130838 2.793100 1.093119 2.154794 3.473630 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433281 1.400933 0.000000 19 C 2.760213 2.371304 1.373964 0.000000 20 C 2.406642 2.753485 2.400427 1.364419 0.000000 21 C 3.575435 4.728844 5.031760 4.286522 3.005059 22 C 4.542427 5.741743 6.165507 5.524122 4.313866 23 C 6.508657 7.736011 8.337466 7.848378 6.698547 24 C 6.612238 7.739697 8.113713 7.460403 6.338085 25 C 7.917577 8.962693 9.218182 8.502803 7.447704 26 C 9.069981 10.159637 10.504257 9.841639 8.768604 27 C 10.292459 11.322767 11.578240 10.872833 9.850969 28 C 10.502245 11.426842 11.516232 10.732478 9.794989 29 C 9.531934 10.383968 10.362135 9.524107 8.637054 30 C 8.201488 9.107182 9.153536 8.335568 7.386230 31 C 11.861728 12.740696 12.769324 11.966104 11.077294 32 H 4.597020 4.653192 4.852063 4.853416 4.740767 33 H 3.998635 5.085565 6.027383 5.968718 5.071329 34 H 1.083430 2.131300 3.400733 3.841781 3.402640 35 H 3.403174 2.151670 1.089184 2.173334 3.399498 36 H 3.972822 4.910854 4.905515 3.932074 2.699575 37 H 7.368439 8.601124 9.280757 8.860759 7.728204 38 H 9.134268 10.295111 10.772733 10.185828 9.068040 39 H 11.193825 12.253166 12.566264 11.893253 10.855284 40 H 9.929006 10.678245 10.518227 9.628969 8.836793 41 H 7.500024 8.329036 8.265099 7.390986 6.490129 42 H 4.044401 4.998086 5.092138 4.169060 2.930740 43 H 4.379821 5.607769 6.099977 5.445707 4.167610 21 22 23 24 25 21 C 0.000000 22 C 1.386190 0.000000 23 C 3.806679 2.435117 0.000000 24 C 3.534079 2.226160 1.396404 0.000000 25 C 4.805428 3.603007 2.546593 1.469808 0.000000 26 C 6.021058 4.729201 3.021927 2.507429 1.401806 27 C 7.218341 5.986063 4.404797 3.777146 2.422701 28 C 7.412595 6.328985 5.211928 4.265382 2.795801 29 C 6.469549 5.544478 4.959246 3.756529 2.422453 30 C 5.104692 4.159694 3.782161 2.477239 1.402388 31 C 8.791705 7.742943 6.616634 5.695444 4.225884 32 H 6.488930 7.726893 9.826967 9.942893 11.273804 33 H 4.648908 5.306530 6.700357 7.283335 8.733934 34 H 3.892897 4.636332 6.310481 6.641274 8.012121 35 H 6.067062 7.164725 9.292172 9.036309 10.082940 36 H 1.084451 2.091668 4.469801 3.872445 4.921292 37 H 4.855379 3.499152 1.081854 2.230916 2.931986 38 H 6.199537 4.841758 2.722635 2.742926 2.165596 39 H 8.155009 6.878307 5.066300 4.656435 3.408451 40 H 6.954146 6.188617 5.904650 4.627129 3.408404 41 H 4.473132 3.765874 4.049636 2.664144 2.147982 42 H 2.697424 3.880222 6.081746 5.890402 7.081738 43 H 2.829022 3.538666 5.257041 5.446796 6.768467 26 27 28 29 30 26 C 0.000000 27 C 1.386531 0.000000 28 C 2.411120 1.401806 0.000000 29 C 2.792140 2.429585 1.402098 0.000000 30 C 2.418431 2.792707 2.411358 1.386081 0.000000 31 C 3.717571 2.450755 1.430084 2.453206 3.719053 32 H 12.422329 13.664146 13.865426 12.852116 11.527993 33 H 9.590062 10.946294 11.505000 10.809182 9.434605 34 H 9.053785 10.331655 10.679398 9.819982 8.468472 35 H 11.374005 12.403879 12.282362 11.102855 9.946467 36 H 6.241312 7.311786 7.303552 6.217142 4.921330 37 H 2.892045 4.220932 5.258492 5.288706 4.298328 38 H 1.085444 2.133200 3.388805 3.877413 3.408304 39 H 2.151369 1.085084 2.157075 3.410785 3.877746 40 H 3.877299 3.410735 2.157245 1.085193 2.150920 41 H 3.396637 3.877370 3.399729 2.150137 1.084767 42 H 8.246544 9.402778 9.547585 8.565450 7.282838 43 H 7.732274 8.996164 9.399104 8.628912 7.304497 31 32 33 34 35 31 C 0.000000 32 H 15.219821 0.000000 33 H 12.926808 4.161927 0.000000 34 H 12.066362 4.876041 3.505815 0.000000 35 H 13.493635 5.436356 6.991995 4.274664 0.000000 36 H 8.619562 6.649062 5.427905 4.527093 5.885751 37 H 6.590278 10.692011 7.332247 7.063298 10.221513 38 H 4.581890 12.433178 9.312196 8.992499 11.676415 39 H 2.669253 14.558950 11.668402 11.167558 13.398714 40 H 2.672859 13.185342 11.440804 10.316841 11.195071 41 H 4.600284 10.766431 8.997314 7.879519 9.036403 42 H 10.871776 4.586784 3.835741 4.494786 6.126352 43 H 10.777543 5.160492 2.782973 4.400415 7.179133 36 37 38 39 40 36 H 0.000000 37 H 5.549323 0.000000 38 H 6.589532 2.240648 0.000000 39 H 8.311627 4.674652 2.460661 0.000000 40 H 6.547100 6.311631 4.962526 4.303520 0.000000 41 H 4.118225 4.774721 4.300169 4.962429 2.487294 42 H 2.700611 7.058996 8.382349 10.316520 8.933997 43 H 3.403327 6.086670 7.642620 9.794978 9.193062 41 42 43 41 H 0.000000 42 H 6.582526 0.000000 43 H 6.828949 1.785515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410179 0.0578773 0.0550357 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7238068817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6788410438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000245 0.000150 -0.000088 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 788. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 788. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 0.000001097 0.000002234 2 9 -0.000000902 -0.000001131 -0.000001092 3 9 -0.000003224 0.000000329 -0.000001937 4 8 0.000001791 0.000000494 -0.000001227 5 1 -0.000001865 -0.000000382 -0.000000283 6 7 -0.000001856 0.000001179 -0.000003342 7 7 -0.000002849 0.000000900 -0.000000091 8 7 -0.000000637 -0.000001110 -0.000003252 9 7 0.000001028 0.000001444 0.000000656 10 7 0.000001121 -0.000000468 0.000000119 11 6 0.000002863 0.000001669 0.000000607 12 6 -0.000000017 0.000001325 0.000004620 13 6 0.000000995 -0.000001688 0.000001487 14 6 -0.000002410 0.000006346 0.000000057 15 6 0.000000367 -0.000006850 -0.000001901 16 6 0.000000408 0.000001311 -0.000000954 17 6 0.000000058 0.000002403 0.000002555 18 6 -0.000001081 -0.000000981 0.000000927 19 6 -0.000001304 -0.000001861 -0.000000581 20 6 0.000002652 0.000004021 0.000002059 21 6 -0.000001062 -0.000004232 0.000000902 22 6 0.000001979 -0.000000134 0.000000015 23 6 0.000000343 0.000000375 -0.000003266 24 6 0.000000176 -0.000000712 0.000002717 25 6 0.000000630 0.000001114 -0.000000527 26 6 0.000001526 -0.000000410 -0.000001986 27 6 -0.000000048 0.000001976 0.000001582 28 6 0.000001919 -0.000001975 -0.000002058 29 6 -0.000000356 0.000000389 0.000002230 30 6 0.000000478 -0.000003465 -0.000001483 31 6 -0.000001028 0.000000015 0.000001577 32 1 -0.000000690 0.000000750 -0.000001112 33 1 -0.000000437 0.000000081 0.000000988 34 1 -0.000000330 -0.000000615 0.000000879 35 1 -0.000000950 -0.000000683 -0.000000049 36 1 -0.000000917 0.000000187 -0.000000596 37 1 0.000000449 -0.000000965 0.000000551 38 1 0.000001292 -0.000000676 -0.000000235 39 1 0.000000971 -0.000000402 0.000000344 40 1 -0.000000018 -0.000000314 0.000000329 41 1 0.000000063 0.000000194 -0.000000507 42 1 -0.000000012 0.000000859 -0.000000978 43 1 0.000000772 0.000000598 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006850 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003611 RMS 0.000000909 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.34D-09 DEPred=-1.14D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.90D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00076 0.00331 0.00555 0.00771 0.00980 Eigenvalues --- 0.01381 0.01546 0.01567 0.01676 0.01791 Eigenvalues --- 0.01827 0.01849 0.02019 0.02054 0.02062 Eigenvalues --- 0.02114 0.02124 0.02130 0.02165 0.02167 Eigenvalues --- 0.02174 0.02190 0.02195 0.02200 0.02220 Eigenvalues --- 0.02268 0.02321 0.02338 0.02449 0.02465 Eigenvalues --- 0.02500 0.02550 0.03407 0.04420 0.05306 Eigenvalues --- 0.05571 0.05880 0.06407 0.06826 0.07779 Eigenvalues --- 0.08163 0.08261 0.09350 0.12693 0.14183 Eigenvalues --- 0.15700 0.15851 0.15941 0.15972 0.15993 Eigenvalues --- 0.16000 0.16009 0.16019 0.16037 0.16198 Eigenvalues --- 0.16333 0.17730 0.20813 0.22047 0.22465 Eigenvalues --- 0.22913 0.23205 0.23530 0.23612 0.23829 Eigenvalues --- 0.24032 0.24494 0.24889 0.24923 0.24931 Eigenvalues --- 0.25058 0.25158 0.25715 0.25907 0.27153 Eigenvalues --- 0.27403 0.30082 0.33036 0.34215 0.34439 Eigenvalues --- 0.34554 0.34899 0.35061 0.35223 0.35278 Eigenvalues --- 0.35308 0.35363 0.35470 0.35528 0.35770 Eigenvalues --- 0.35909 0.36235 0.36677 0.37208 0.40728 Eigenvalues --- 0.41077 0.41511 0.41622 0.42159 0.42331 Eigenvalues --- 0.43956 0.44253 0.44791 0.45398 0.45884 Eigenvalues --- 0.46147 0.46512 0.47185 0.48191 0.48423 Eigenvalues --- 0.49884 0.51251 0.51602 0.52250 0.53394 Eigenvalues --- 0.53933 0.54888 0.56043 0.56555 0.59863 Eigenvalues --- 0.64908 0.70213 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.55280250D-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= 7.62298808D-04 Quartic linear search produced a step of 0.16170. Iteration 1 RMS(Cart)= 0.00025235 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00001 0.00002 3.36622 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53995 0.00000 -0.00000 -0.00000 -0.00001 2.53995 R4 2.57671 -0.00000 0.00000 0.00001 0.00001 2.57672 R5 1.82650 0.00000 -0.00000 -0.00001 -0.00001 1.82649 R6 2.67046 0.00000 0.00000 0.00001 0.00002 2.67048 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 -0.00000 -0.00000 -0.00000 2.49094 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54792 -0.00000 0.00000 -0.00000 -0.00000 2.54792 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52968 0.00000 0.00000 0.00000 0.00000 2.52968 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92387 0.00000 -0.00000 -0.00000 -0.00000 2.92387 R19 2.05613 0.00000 -0.00000 -0.00000 -0.00000 2.05612 R20 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R21 2.96190 -0.00000 -0.00000 -0.00002 -0.00002 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00001 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63722 0.00000 0.00000 0.00001 0.00001 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64738 -0.00000 0.00000 0.00001 0.00001 2.64739 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00001 2.57837 R31 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R32 2.04932 0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77753 -0.00000 0.00000 -0.00000 -0.00000 2.77753 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65013 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R38 2.62016 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05119 0.00000 -0.00000 -0.00000 -0.00000 2.05119 R40 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 -0.00000 -0.00000 2.70247 R44 2.61931 0.00000 -0.00000 0.00000 -0.00000 2.61931 R45 2.05072 0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 A1 1.55070 0.00000 -0.00000 -0.00000 -0.00000 1.55069 A2 1.89332 -0.00000 -0.00000 -0.00001 -0.00001 1.89331 A3 1.78644 -0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00001 2.25221 A8 1.95794 -0.00000 -0.00000 -0.00000 -0.00000 1.95794 A9 2.01306 -0.00000 -0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12022 0.00000 -0.00000 -0.00000 -0.00000 2.12022 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21828 0.00000 0.00000 0.00001 0.00001 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00001 2.13914 A15 1.93379 -0.00000 0.00000 -0.00001 -0.00000 1.93379 A16 1.87920 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91923 0.00000 0.00000 0.00001 0.00001 1.91924 A18 1.92618 0.00000 -0.00000 0.00000 0.00000 1.92618 A19 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A20 1.91794 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A21 1.82902 0.00000 -0.00000 -0.00002 -0.00002 1.82900 A22 1.94707 -0.00000 0.00000 -0.00001 -0.00001 1.94706 A23 1.95968 0.00000 -0.00000 -0.00000 -0.00000 1.95967 A24 1.90227 0.00000 0.00000 0.00001 0.00002 1.90228 A25 1.96190 -0.00000 0.00000 0.00001 0.00001 1.96191 A26 1.86482 0.00000 -0.00000 0.00001 0.00001 1.86482 A27 2.08465 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 -0.00000 0.00001 0.00001 2.11563 A29 2.07722 -0.00000 -0.00000 -0.00001 -0.00001 2.07721 A30 2.08148 0.00000 0.00000 0.00001 0.00001 2.08149 A31 2.12977 -0.00000 -0.00000 -0.00001 -0.00001 2.12976 A32 2.06912 0.00000 0.00000 0.00001 0.00001 2.06913 A33 2.07108 -0.00000 0.00000 0.00000 0.00000 2.07108 A34 2.09152 -0.00000 0.00000 0.00000 0.00000 2.09152 A35 2.11895 0.00000 -0.00000 -0.00000 -0.00000 2.11895 A36 2.04933 -0.00000 -0.00000 -0.00000 -0.00000 2.04933 A37 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 A38 2.15441 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13743 0.00000 -0.00000 0.00000 0.00000 2.13744 A40 2.06998 0.00000 -0.00000 0.00000 -0.00000 2.06998 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09660 A43 2.22490 0.00000 -0.00000 0.00000 -0.00000 2.22490 A44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 -0.00000 -0.00000 -0.00000 2.00966 A46 1.96568 0.00000 -0.00000 -0.00000 -0.00000 1.96568 A47 2.19449 -0.00000 -0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10375 -0.00000 0.00000 0.00001 0.00001 2.10376 A51 2.23254 -0.00000 -0.00000 -0.00001 -0.00001 2.23253 A52 2.00367 0.00000 0.00000 0.00000 0.00000 2.00368 A53 2.09163 -0.00000 0.00000 0.00001 0.00001 2.09164 A54 2.18774 0.00000 -0.00000 -0.00001 -0.00001 2.18772 A55 2.12305 -0.00000 -0.00000 -0.00001 -0.00001 2.12305 A56 2.08001 -0.00000 0.00000 0.00000 0.00000 2.08001 A57 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A58 2.10581 -0.00000 -0.00000 -0.00000 -0.00000 2.10581 A59 2.10390 -0.00000 -0.00000 -0.00001 -0.00001 2.10389 A60 2.07338 0.00000 0.00000 0.00001 0.00001 2.07339 A61 2.08915 0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10363 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A65 2.09189 -0.00000 -0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08969 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 -0.00000 -0.00000 -0.00000 2.10528 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14103 0.00000 -0.00000 -0.00000 -0.00000 3.14102 D1 -0.00551 0.00000 -0.00000 0.00002 0.00001 -0.00550 D2 3.08251 0.00000 -0.00001 0.00000 -0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00002 -0.00002 -0.00242 D4 3.11880 -0.00000 -0.00000 -0.00004 -0.00004 3.11876 D5 -2.88729 -0.00000 -0.00001 -0.00005 -0.00007 -2.88736 D6 -0.83143 -0.00000 -0.00001 -0.00005 -0.00006 -0.83149 D7 1.26139 0.00000 -0.00001 -0.00005 -0.00006 1.26133 D8 0.00437 -0.00000 0.00001 -0.00004 -0.00003 0.00433 D9 3.13764 0.00000 -0.00000 0.00000 0.00000 3.13764 D10 -0.01286 0.00000 -0.00000 0.00002 0.00002 -0.01283 D11 3.12768 0.00000 -0.00000 -0.00000 -0.00001 3.12768 D12 -0.01348 -0.00000 0.00001 -0.00002 -0.00002 -0.01349 D13 -3.01423 -0.00000 -0.00000 -0.00007 -0.00007 -3.01430 D14 0.00564 0.00000 -0.00001 0.00004 0.00003 0.00567 D15 -3.12779 0.00000 -0.00000 -0.00000 -0.00001 -3.12779 D16 0.01749 0.00000 -0.00001 0.00000 -0.00000 0.01749 D17 -3.12310 0.00000 -0.00000 0.00002 0.00002 -3.12308 D18 3.00285 0.00000 0.00001 0.00005 0.00006 3.00291 D19 -0.13774 0.00000 0.00001 0.00007 0.00008 -0.13766 D20 1.73126 0.00000 0.00001 0.00005 0.00005 1.73132 D21 -0.37662 0.00000 0.00001 0.00005 0.00006 -0.37656 D22 -2.46596 0.00000 0.00001 0.00005 0.00006 -2.46590 D23 -1.23942 0.00000 -0.00001 -0.00001 -0.00002 -1.23944 D24 2.93588 0.00000 -0.00001 -0.00000 -0.00001 2.93587 D25 0.84654 0.00000 -0.00001 -0.00000 -0.00001 0.84653 D26 0.01218 -0.00000 0.00000 -0.00001 -0.00000 0.01217 D27 -3.07838 -0.00000 0.00000 0.00001 0.00002 -3.07837 D28 -0.01438 -0.00000 -0.00000 -0.00001 -0.00001 -0.01440 D29 -3.13880 -0.00000 0.00000 0.00002 0.00002 -3.13878 D30 1.20739 -0.00000 0.00000 -0.00001 -0.00000 1.20738 D31 -0.87876 0.00000 0.00000 0.00001 0.00001 -0.87875 D32 -2.94275 -0.00000 0.00000 -0.00002 -0.00001 -2.94276 D33 -2.99600 -0.00000 0.00000 -0.00001 -0.00001 -2.99601 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86295 -0.00000 0.00000 -0.00002 -0.00002 -0.86297 D36 -0.89738 -0.00000 0.00000 -0.00001 -0.00001 -0.89739 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23567 -0.00000 0.00000 -0.00002 -0.00002 1.23565 D39 -0.09125 0.00000 0.00000 0.00000 0.00000 -0.09125 D40 -3.11733 0.00000 0.00000 -0.00001 -0.00001 -3.11734 D41 1.92001 -0.00000 -0.00000 -0.00002 -0.00002 1.92000 D42 -1.10607 -0.00000 0.00000 -0.00002 -0.00002 -1.10610 D43 -2.23913 -0.00000 0.00000 0.00000 0.00001 -2.23913 D44 1.01797 -0.00000 0.00000 -0.00000 -0.00000 1.01796 D45 0.12707 0.00000 0.00001 0.00009 0.00010 0.12717 D46 -3.00634 0.00000 0.00001 0.00007 0.00008 -3.00626 D47 -1.93015 0.00000 0.00001 0.00011 0.00012 -1.93003 D48 1.21962 0.00000 0.00001 0.00009 0.00010 1.21972 D49 2.26710 0.00000 0.00001 0.00008 0.00009 2.26719 D50 -0.86632 -0.00000 0.00001 0.00006 0.00007 -0.86625 D51 -3.05608 -0.00000 0.00000 -0.00000 -0.00000 -3.05608 D52 0.00390 -0.00000 0.00000 0.00001 0.00001 0.00392 D53 -0.02743 -0.00000 0.00000 0.00000 0.00000 -0.02743 D54 3.03254 0.00000 0.00000 0.00002 0.00002 3.03257 D55 0.02811 -0.00000 -0.00000 -0.00001 -0.00001 0.02810 D56 3.10839 0.00000 -0.00000 0.00000 0.00000 3.10839 D57 -2.99846 -0.00000 -0.00000 -0.00002 -0.00002 -2.99847 D58 0.08182 0.00000 -0.00000 -0.00000 -0.00001 0.08182 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06274 0.00000 -0.00000 -0.00000 -0.00000 -0.06274 D61 0.07762 -0.00000 -0.00000 -0.00002 -0.00002 0.07760 D62 -3.12557 -0.00000 -0.00000 -0.00002 -0.00002 -3.12559 D63 -3.10711 0.00000 -0.00000 0.00000 0.00000 -3.10711 D64 0.10061 0.00000 0.00000 0.00000 0.00001 0.10062 D65 0.09678 0.00000 0.00000 0.00000 0.00000 0.09679 D66 -2.97868 -0.00000 0.00000 0.00001 0.00001 -2.97867 D67 -0.04156 0.00000 -0.00000 -0.00000 -0.00001 -0.04157 D68 3.03073 0.00000 -0.00000 -0.00001 -0.00001 3.03072 D69 3.03154 0.00000 0.00000 0.00002 0.00002 3.03156 D70 -0.04713 -0.00000 0.00000 0.00000 0.00001 -0.04713 D71 0.07628 -0.00000 0.00000 -0.00001 -0.00000 0.07627 D72 -3.12335 -0.00000 -0.00000 -0.00003 -0.00003 -3.12338 D73 -3.07334 -0.00000 0.00000 0.00001 0.00001 -3.07333 D74 0.01022 -0.00000 -0.00000 -0.00001 -0.00001 0.01021 D75 0.01005 0.00000 -0.00000 0.00003 0.00002 0.01008 D76 3.13338 0.00000 -0.00000 -0.00001 -0.00001 3.13337 D77 -3.10928 0.00000 0.00000 0.00004 0.00005 -3.10923 D78 0.01405 0.00000 0.00000 0.00001 0.00001 0.01406 D79 -2.96791 0.00000 0.00004 0.00029 0.00033 -2.96759 D80 0.17179 0.00000 0.00004 0.00028 0.00032 0.17211 D81 0.19279 0.00000 0.00004 0.00032 0.00036 0.19315 D82 -2.95069 0.00000 0.00004 0.00032 0.00036 -2.95033 D83 -3.13618 0.00000 0.00000 0.00001 0.00001 -3.13616 D84 0.02079 0.00000 0.00000 0.00003 0.00004 0.02082 D85 0.00731 0.00000 0.00000 0.00001 0.00001 0.00732 D86 -3.11891 0.00000 0.00001 0.00003 0.00004 -3.11887 D87 3.13656 -0.00000 -0.00000 -0.00001 -0.00001 3.13655 D88 -0.00355 -0.00000 -0.00000 -0.00001 -0.00001 -0.00356 D89 -0.00688 -0.00000 -0.00000 -0.00001 -0.00002 -0.00689 D90 3.13620 -0.00000 -0.00000 -0.00001 -0.00001 3.13619 D91 -0.00253 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13877 0.00000 0.00000 0.00001 0.00001 -3.13876 D93 3.12395 -0.00000 -0.00000 -0.00002 -0.00003 3.12393 D94 -0.01228 -0.00000 -0.00000 -0.00002 -0.00002 -0.01230 D95 -0.00276 -0.00000 -0.00000 -0.00001 -0.00001 -0.00277 D96 3.14143 -0.00000 -0.00000 -0.00000 -0.00001 3.14142 D97 3.13351 -0.00000 -0.00000 -0.00001 -0.00002 3.13350 D98 -0.00548 -0.00000 -0.00000 -0.00001 -0.00001 -0.00550 D99 0.00319 0.00000 0.00000 0.00001 0.00001 0.00319 D100 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00168 -0.00000 0.00000 0.00000 0.00001 0.00168 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13830 0.00000 0.00000 0.00001 0.00001 -3.13829 D106 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001536 0.000006 NO RMS Displacement 0.000252 0.000004 NO Predicted change in Energy=-9.797456D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191214 5.320720 7.767770 2 9 0 -0.084321 7.408405 1.302097 3 9 0 3.024031 10.138965 4.855524 4 8 0 2.706357 5.902370 5.080507 5 1 0 1.753454 5.743960 5.047740 6 7 0 4.790308 6.209316 1.518664 7 7 0 4.789908 8.214434 2.570386 8 7 0 4.681890 7.206455 3.464119 9 7 0 1.891543 7.702443 8.786299 10 7 0 -0.112890 9.178214 15.967456 11 6 0 4.855579 7.564005 1.423761 12 6 0 4.671056 6.023033 2.818125 13 6 0 4.425635 7.483212 4.851123 14 6 0 2.925743 7.294775 5.180943 15 6 0 2.069860 8.089528 4.135747 16 6 0 1.313700 7.389027 3.192302 17 6 0 0.638338 8.094330 2.204220 18 6 0 0.638494 9.495013 2.177522 19 6 0 1.426971 10.145224 3.095838 20 6 0 2.153045 9.479298 4.039761 21 6 0 2.572663 7.821361 6.510708 22 6 0 2.210554 7.097046 7.635772 23 6 0 1.755004 5.480914 9.399405 24 6 0 1.647054 6.822396 9.771849 25 6 0 1.276993 7.306401 11.109431 26 6 0 1.214559 6.443570 12.212466 27 6 0 0.856831 6.921004 13.464088 28 6 0 0.557460 8.280463 13.629344 29 6 0 0.622989 9.153312 12.534025 30 6 0 0.981185 8.665690 11.286972 31 6 0 0.187909 8.776455 14.918748 32 1 0 4.961830 8.086796 0.483408 33 1 0 4.574951 5.079811 3.334726 34 1 0 1.295398 6.306235 3.159963 35 1 0 -0.023771 10.010432 1.483210 36 1 0 2.585630 8.897969 6.640252 37 1 0 1.578187 4.605264 10.009637 38 1 0 1.459475 5.391643 12.104514 39 1 0 0.811691 6.251822 14.317061 40 1 0 0.391477 10.204919 12.668809 41 1 0 1.035861 9.330224 10.431329 42 1 0 4.729777 8.509797 5.044728 43 1 0 5.001378 6.799751 5.480652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165293 0.000000 3 F 5.691243 5.453866 0.000000 4 O 2.797334 4.932789 4.254441 0.000000 5 H 2.787352 4.491952 4.579015 0.966536 0.000000 6 N 6.826143 5.024612 5.449450 4.138090 4.679040 7 N 6.491502 5.100623 3.470446 3.998441 4.632556 8 N 5.317977 5.237547 3.644738 2.866370 3.636274 9 N 2.607644 7.746211 4.761319 4.199652 4.222742 10 N 9.350080 14.771791 11.586128 11.713453 11.598170 11 C 7.237239 4.943848 4.664974 4.555434 5.105778 12 C 5.580488 5.179886 4.878994 2.998829 3.682590 13 C 4.263313 5.739415 3.002921 2.346826 3.194403 14 C 3.335881 4.911094 2.864433 1.413155 1.948597 15 C 4.568656 3.624086 2.372491 2.466040 2.536441 16 C 5.097336 2.351110 3.640562 2.777581 2.518388 17 C 6.407607 1.344082 4.111140 4.165863 3.854002 18 C 7.147485 2.375450 3.643783 5.060677 4.853008 19 C 6.759205 3.604399 2.376370 4.855671 4.825726 20 C 5.585094 4.097464 1.363542 3.766127 3.889530 21 C 2.824697 5.861717 2.883514 2.397056 2.669640 22 C 1.781329 6.743800 4.200571 2.863993 2.955959 23 C 1.696518 8.524362 6.629836 4.442475 4.359609 24 C 2.562708 8.664743 6.088181 4.896658 4.846809 25 C 3.993172 9.901888 7.084273 6.353134 6.277925 26 C 4.687213 11.029694 8.429397 7.306381 7.218945 27 C 6.065437 12.208086 9.442426 8.645391 8.545425 28 C 6.766630 12.374708 9.301501 9.129934 9.028188 29 C 6.313895 11.388644 8.105301 8.394283 8.303379 30 C 5.003776 10.119971 6.907046 7.009448 6.932599 31 C 8.190959 13.687909 10.543647 10.554332 10.444317 32 H 8.269789 5.156947 5.204023 5.567063 6.051089 33 H 5.039060 5.591311 5.505744 2.686261 3.366951 34 H 4.796416 2.563215 4.533532 2.417105 2.022293 35 H 8.148328 2.609026 4.547320 6.104941 5.836710 36 H 3.771415 6.151694 2.217548 3.379496 3.629929 37 H 2.431799 9.297461 7.699168 5.220304 5.093895 38 H 4.398615 11.096975 8.805269 7.152079 7.071677 39 H 6.757459 13.096939 10.465420 9.435349 9.330871 40 H 7.149450 11.715333 8.245127 9.025128 8.935090 41 H 4.950304 9.396334 5.974654 6.570543 6.508400 42 H 4.901987 6.196442 2.366338 3.300634 4.063049 43 H 3.913497 6.610229 3.930780 2.496504 3.442546 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188798 1.351461 0.000000 9 N 7.965600 6.877517 6.029730 0.000000 10 N 15.544237 14.298525 13.535553 7.600307 0.000000 11 C 1.359577 1.319894 2.078719 7.937988 15.453493 12 C 1.318151 2.208560 1.348300 6.794499 14.343856 13 C 3.586235 2.422631 1.437373 4.685648 12.126174 14 C 4.250543 3.337049 2.457507 3.772844 11.363516 15 C 4.217245 3.140799 2.837887 4.670039 12.080521 16 C 4.034797 3.626582 3.384069 5.632489 12.978479 17 C 4.611087 4.169418 4.327353 6.711771 13.826273 18 C 5.335490 4.362163 4.820984 6.961277 13.814023 19 C 5.412105 3.913234 4.400738 6.210020 12.999417 20 C 4.899374 3.272918 3.448512 5.074960 12.144753 21 C 5.695362 4.538373 3.756149 2.378314 9.923877 22 C 6.697926 5.793079 4.849966 1.338650 8.896438 23 C 8.476422 7.957279 6.838989 2.308622 7.765201 24 C 8.852738 7.979748 7.010363 1.343713 6.858048 25 C 10.272770 9.277952 8.369833 2.435460 5.388494 26 C 11.278220 10.434979 9.441290 3.712370 4.831185 27 C 12.596503 11.653961 10.710366 4.854172 3.507450 28 C 12.995200 11.841391 11.022532 5.056577 2.592700 29 C 12.139680 10.840610 10.125617 4.214226 3.511494 30 C 10.768613 9.523071 8.776196 2.830187 4.833903 31 C 14.399115 13.190008 12.404406 6.454672 1.162618 32 H 2.150838 2.097933 3.120577 8.860721 16.330944 33 H 2.149475 3.233618 2.133259 6.618046 14.083985 34 H 3.862338 4.024975 3.517277 5.827559 13.200887 35 H 6.133930 5.251578 5.824906 7.894957 14.508409 36 H 6.190325 4.678662 4.164535 2.552755 9.713768 37 H 9.218857 8.870384 7.696945 3.344737 7.698521 38 H 11.127590 10.486159 9.398613 4.066575 5.633185 39 H 13.402618 12.556370 11.561839 5.818910 3.484598 40 H 12.634884 11.193141 10.588898 4.856590 3.491358 41 H 10.162261 8.782499 8.145302 2.467385 5.656098 42 H 4.210582 2.492634 2.049223 4.765160 11.966796 43 H 4.011299 3.242792 2.081799 4.627443 11.907387 11 12 13 14 15 11 C 0.000000 12 C 2.086360 0.000000 13 C 3.455169 2.515042 0.000000 14 C 4.232396 3.200993 1.547245 0.000000 15 C 3.923172 3.573899 2.535558 1.567355 0.000000 16 C 3.962734 3.643870 3.527704 2.561690 1.397342 17 C 4.321515 4.574929 4.660813 3.838280 2.404179 18 C 4.699016 5.359718 5.053505 4.369565 2.803363 19 C 4.605853 5.252968 4.377135 3.836540 2.391778 20 C 4.220841 4.447307 3.131666 2.582925 1.395562 21 C 5.581664 4.612202 2.510393 1.473172 2.442369 22 C 6.767814 5.515188 3.579104 2.564523 3.640741 23 C 8.807028 7.218760 5.641661 4.738791 5.883035 24 C 8.974140 7.624818 5.689528 4.789008 5.792239 25 C 10.328836 9.050550 7.007969 6.153494 7.062167 26 C 11.441528 10.018875 8.098224 7.286632 8.286984 27 C 12.703264 11.344214 9.340000 8.545793 9.479179 28 C 12.960070 11.785589 9.625775 8.829259 9.615206 29 C 11.994945 10.981084 8.733632 7.926200 8.588140 30 C 10.653993 9.608337 7.394771 6.553190 7.256528 31 C 14.330801 13.194885 10.999448 10.223304 10.967530 32 H 1.081139 3.129628 4.441706 5.180712 4.658656 33 H 3.146706 1.079713 2.845715 3.321818 3.996938 34 H 4.155872 3.404721 3.747489 2.778416 2.175334 35 H 5.458626 6.302599 6.125919 5.454141 3.887045 36 H 5.843279 5.217558 2.930553 2.194423 2.681817 37 H 9.654673 7.955737 6.557500 5.689082 6.847220 38 H 11.416268 9.846315 8.110761 7.328553 8.435188 39 H 13.576157 12.131470 10.206905 9.435339 10.422059 40 H 12.383609 11.525578 9.208602 8.423751 8.950140 41 H 9.942136 9.061624 6.785331 5.939803 6.499449 42 H 3.744563 3.338443 1.088054 2.179306 2.842188 43 H 4.130825 2.793108 1.093118 2.154793 3.473628 16 17 18 19 20 16 C 0.000000 17 C 1.389199 0.000000 18 C 2.433281 1.400937 0.000000 19 C 2.760209 2.371305 1.373963 0.000000 20 C 2.406640 2.753485 2.400426 1.364416 0.000000 21 C 3.575432 4.728844 5.031761 4.286524 3.005064 22 C 4.542469 5.741794 6.165559 5.524165 4.313899 23 C 6.508746 7.736122 8.337577 7.848462 6.698604 24 C 6.612309 7.739789 8.113808 7.460479 6.338137 25 C 7.917645 8.962784 9.218282 8.502887 7.447764 26 C 9.070119 10.159824 10.504440 9.841761 8.768666 27 C 10.292587 11.322944 11.578418 10.872960 9.851039 28 C 10.502304 11.426926 11.516333 10.732574 9.795060 29 C 9.531924 10.383957 10.362151 9.524162 8.637121 30 C 8.201470 9.107161 9.153540 8.335612 7.386290 31 C 11.861782 12.740777 12.769424 11.966203 11.077369 32 H 4.597155 4.653368 4.852250 4.853570 4.740884 33 H 3.998566 5.085499 6.027340 5.968690 5.071311 34 H 1.083430 2.131304 3.400738 3.841778 3.402635 35 H 3.403173 2.151671 1.089183 2.173336 3.399497 36 H 3.972791 4.910821 4.905483 3.932049 2.699560 37 H 7.368537 8.601246 9.280878 8.860849 7.728265 38 H 9.134457 10.295368 10.772968 10.185963 9.068087 39 H 11.193994 12.253400 12.566491 11.893402 10.855355 40 H 9.928944 10.678163 10.518180 9.628998 8.836862 41 H 7.499930 8.328913 8.265010 7.390983 6.490182 42 H 4.044402 4.998097 5.092162 4.169091 2.930775 43 H 4.379813 5.607768 6.099989 5.445724 4.167630 21 22 23 24 25 21 C 0.000000 22 C 1.386191 0.000000 23 C 3.806683 2.435120 0.000000 24 C 3.534080 2.226160 1.396404 0.000000 25 C 4.805434 3.603009 2.546583 1.469807 0.000000 26 C 6.021029 4.729182 3.021936 2.507423 1.401806 27 C 7.218325 5.986052 4.404795 3.777142 2.422700 28 C 7.412610 6.328988 5.211907 4.265377 2.795798 29 C 6.469595 5.544499 4.959214 3.756527 2.422451 30 C 5.104742 4.159717 3.782130 2.477239 1.402388 31 C 8.791722 7.742947 6.616609 5.695438 4.225879 32 H 6.488985 7.726929 9.826971 9.942916 11.273837 33 H 4.648884 5.306469 6.700248 7.283251 8.733858 34 H 3.892879 4.636352 6.310549 6.641319 8.012160 35 H 6.067061 7.164778 9.292294 9.036413 10.083051 36 H 1.084451 2.091666 4.469803 3.872444 4.921299 37 H 4.855385 3.499157 1.081855 2.230911 2.931963 38 H 6.199466 4.841712 2.722668 2.742912 2.165591 39 H 8.154975 6.878288 5.066308 4.656430 3.408450 40 H 6.954217 6.188649 5.904611 4.627128 3.408403 41 H 4.473220 3.765916 4.049596 2.664146 2.147983 42 H 2.697441 3.880189 6.081663 5.890346 7.081703 43 H 2.829021 3.538591 5.256891 5.446684 6.768374 26 27 28 29 30 26 C 0.000000 27 C 1.386532 0.000000 28 C 2.411120 1.401807 0.000000 29 C 2.792142 2.429588 1.402099 0.000000 30 C 2.418433 2.792710 2.411358 1.386081 0.000000 31 C 3.717570 2.450753 1.430083 2.453205 3.719052 32 H 12.422279 13.664118 13.865483 12.852251 11.528124 33 H 9.589908 10.946158 11.504937 10.809187 9.434612 34 H 9.053905 10.331760 10.679422 9.819929 8.468413 35 H 11.374221 12.404090 12.282475 11.102859 9.946457 36 H 6.241272 7.311762 7.303574 6.217212 4.921402 37 H 2.892067 4.220929 5.258446 5.288637 4.298262 38 H 1.085444 2.133206 3.388808 3.877414 3.408302 39 H 2.151370 1.085083 2.157075 3.410787 3.877748 40 H 3.877301 3.410736 2.157245 1.085192 2.150920 41 H 3.396639 3.877373 3.399730 2.150138 1.084767 42 H 8.246364 9.402638 9.547589 8.565594 7.282984 43 H 7.732023 8.995955 9.399047 8.628998 7.304589 31 32 33 34 35 31 C 0.000000 32 H 15.219887 0.000000 33 H 12.926750 4.161928 0.000000 34 H 12.066380 4.876173 3.505728 0.000000 35 H 13.493746 5.436561 6.991952 4.274668 0.000000 36 H 8.619589 6.649139 5.427913 4.527051 5.885714 37 H 6.590226 10.692013 7.332136 7.063377 10.221647 38 H 4.581893 12.433038 9.311961 8.992685 11.676700 39 H 2.669251 14.558871 11.668223 11.167711 13.398988 40 H 2.672858 13.185544 11.440861 10.316732 11.194994 41 H 4.600283 10.766637 8.997386 7.879380 9.036279 42 H 10.871796 4.586765 3.835738 4.494773 6.126380 43 H 10.777499 5.160474 2.782990 4.400391 7.179146 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589439 2.240758 0.000000 39 H 8.311579 4.674674 2.460670 0.000000 40 H 6.547208 6.311546 4.962527 4.303520 0.000000 41 H 4.118361 4.774641 4.300165 4.962431 2.487296 42 H 2.700693 7.058911 8.382025 10.316299 8.934255 43 H 3.403385 6.086519 7.642211 9.794683 9.193256 41 42 43 41 H 0.000000 42 H 6.582826 0.000000 43 H 6.829189 1.785512 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410165 0.0578773 0.0550351 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7184463983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6734806968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000277 0.000176 -0.000103 Rot= 1.000000 -0.000003 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2087 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1985. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 1996. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001694 0.000003491 0.000000937 2 9 -0.000002090 -0.000001866 -0.000002248 3 9 -0.000003770 -0.000001621 -0.000003579 4 8 0.000005643 0.000003498 0.000001120 5 1 -0.000005681 -0.000001346 0.000000014 6 7 0.000001930 0.000002386 -0.000003778 7 7 0.000001353 0.000000048 0.000001002 8 7 0.000000505 -0.000000143 -0.000002599 9 7 0.000000294 0.000001201 0.000001284 10 7 0.000001455 -0.000000897 -0.000000719 11 6 -0.000002995 0.000000327 -0.000000432 12 6 -0.000002071 0.000001606 0.000005076 13 6 -0.000000569 0.000000523 0.000000445 14 6 -0.000003495 -0.000000371 0.000001721 15 6 -0.000000863 -0.000002531 -0.000004185 16 6 0.000000720 0.000000108 -0.000000534 17 6 0.000001173 0.000006355 0.000004081 18 6 -0.000001160 -0.000004668 0.000000697 19 6 -0.000002398 -0.000000536 -0.000001811 20 6 0.000005045 0.000002829 0.000005767 21 6 -0.000000525 -0.000004438 0.000002226 22 6 0.000003248 -0.000002374 0.000000130 23 6 0.000002327 0.000000393 -0.000002933 24 6 -0.000000858 -0.000000557 0.000001201 25 6 0.000000832 0.000001566 -0.000000687 26 6 0.000001152 0.000000304 -0.000001495 27 6 0.000000172 0.000002253 0.000000427 28 6 0.000002168 -0.000002265 -0.000002919 29 6 -0.000000168 -0.000000374 0.000002611 30 6 0.000000470 -0.000003489 -0.000001288 31 6 -0.000001632 0.000000919 0.000003050 32 1 -0.000000529 0.000000770 -0.000001496 33 1 0.000000154 -0.000000300 0.000000648 34 1 -0.000000422 -0.000000447 -0.000000346 35 1 -0.000000899 -0.000000231 -0.000000425 36 1 -0.000000453 0.000000247 -0.000000929 37 1 0.000000614 -0.000001196 0.000000749 38 1 0.000001341 -0.000001332 -0.000000403 39 1 0.000000912 -0.000000670 0.000000722 40 1 -0.000000139 0.000000135 0.000000404 41 1 0.000000052 0.000000352 -0.000000688 42 1 0.000000100 0.000002274 -0.000000729 43 1 0.000000751 0.000000066 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000002090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006008 RMS 0.000001120 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.96D-10 DEPred=-9.80D-10 R= 9.15D-01 Trust test= 9.15D-01 RLast= 7.65D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00071 0.00287 0.00552 0.00683 0.00981 Eigenvalues --- 0.01385 0.01549 0.01563 0.01696 0.01792 Eigenvalues --- 0.01830 0.01845 0.02019 0.02055 0.02062 Eigenvalues --- 0.02117 0.02124 0.02130 0.02160 0.02165 Eigenvalues --- 0.02167 0.02191 0.02195 0.02200 0.02215 Eigenvalues --- 0.02243 0.02318 0.02349 0.02440 0.02470 Eigenvalues --- 0.02498 0.02612 0.03436 0.04653 0.05304 Eigenvalues --- 0.05604 0.06373 0.06411 0.06594 0.07925 Eigenvalues --- 0.08163 0.08229 0.09320 0.12644 0.14181 Eigenvalues --- 0.15652 0.15879 0.15924 0.15980 0.15991 Eigenvalues --- 0.16001 0.16009 0.16024 0.16034 0.16207 Eigenvalues --- 0.16365 0.17579 0.21247 0.22047 0.22784 Eigenvalues --- 0.22898 0.23385 0.23563 0.23768 0.23910 Eigenvalues --- 0.24044 0.24604 0.24892 0.24906 0.24973 Eigenvalues --- 0.25062 0.25145 0.25901 0.25937 0.27157 Eigenvalues --- 0.27618 0.30199 0.33082 0.34142 0.34443 Eigenvalues --- 0.34555 0.34900 0.35108 0.35252 0.35284 Eigenvalues --- 0.35310 0.35380 0.35517 0.35553 0.35769 Eigenvalues --- 0.35926 0.36247 0.36920 0.37245 0.40730 Eigenvalues --- 0.41095 0.41540 0.41959 0.42214 0.42334 Eigenvalues --- 0.43956 0.44531 0.44789 0.45394 0.45963 Eigenvalues --- 0.46420 0.46572 0.47157 0.47998 0.48421 Eigenvalues --- 0.49152 0.51327 0.52057 0.52250 0.53384 Eigenvalues --- 0.54028 0.54931 0.56092 0.56394 0.60644 Eigenvalues --- 0.67561 0.74856 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.59449478D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40562 -0.40562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013572 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 3.36622 -0.00000 0.00001 -0.00001 0.00000 3.36622 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53995 0.00000 -0.00000 0.00000 0.00000 2.53995 R4 2.57672 -0.00000 0.00000 -0.00001 -0.00000 2.57672 R5 1.82649 0.00001 -0.00000 0.00000 0.00000 1.82649 R6 2.67048 -0.00000 0.00001 0.00000 0.00001 2.67048 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49094 0.00000 -0.00000 0.00001 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54792 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 0.00000 2.71624 R13 2.52968 0.00000 0.00000 0.00000 0.00000 2.52968 R14 2.53925 -0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92387 0.00000 -0.00000 0.00001 0.00000 2.92387 R19 2.05612 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R21 2.96187 0.00000 -0.00001 -0.00000 -0.00001 2.96186 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64739 -0.00000 0.00000 -0.00001 -0.00000 2.64738 R28 2.59641 -0.00000 -0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57837 0.00000 -0.00000 0.00000 -0.00000 2.57837 R31 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R32 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77753 -0.00000 -0.00000 -0.00000 -0.00000 2.77753 R36 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65013 -0.00000 -0.00000 -0.00000 -0.00000 2.65013 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05119 0.00000 -0.00000 0.00000 0.00000 2.05119 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61931 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 A1 1.55069 0.00000 -0.00000 0.00000 -0.00000 1.55069 A2 1.89331 0.00000 -0.00000 0.00000 -0.00000 1.89331 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 -0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95794 -0.00000 -0.00000 -0.00000 -0.00000 1.95794 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12022 0.00000 -0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 -0.00000 -0.00000 -0.00000 2.13913 A15 1.93379 -0.00000 -0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00001 -0.00001 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92618 0.00000 0.00000 -0.00000 -0.00000 1.92618 A19 1.88774 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91794 0.00000 -0.00000 0.00000 -0.00000 1.91794 A21 1.82900 0.00000 -0.00001 0.00001 -0.00000 1.82900 A22 1.94706 -0.00000 -0.00000 0.00000 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0.00003 0.00005 -2.46585 D23 -1.23944 0.00000 -0.00001 0.00002 0.00001 -1.23942 D24 2.93587 0.00000 -0.00000 0.00002 0.00002 2.93589 D25 0.84653 0.00000 -0.00000 0.00003 0.00002 0.84655 D26 0.01217 0.00000 -0.00000 0.00001 0.00001 0.01218 D27 -3.07837 -0.00000 0.00001 -0.00000 0.00000 -3.07836 D28 -0.01440 -0.00000 -0.00000 0.00000 -0.00000 -0.01440 D29 -3.13878 -0.00000 0.00001 -0.00001 -0.00000 -3.13879 D30 1.20738 0.00000 -0.00000 0.00000 0.00000 1.20739 D31 -0.87875 0.00000 0.00000 0.00000 0.00001 -0.87875 D32 -2.94276 -0.00000 -0.00001 -0.00001 -0.00002 -2.94278 D33 -2.99601 0.00000 -0.00000 -0.00000 -0.00001 -2.99602 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86297 -0.00000 -0.00001 -0.00002 -0.00003 -0.86300 D36 -0.89739 0.00000 -0.00000 -0.00000 -0.00001 -0.89740 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23565 -0.00000 -0.00001 -0.00002 -0.00003 1.23562 D39 -0.09125 -0.00000 0.00000 -0.00002 -0.00002 -0.09127 D40 -3.11734 -0.00000 -0.00000 -0.00002 -0.00002 -3.11736 D41 1.92000 0.00000 -0.00001 -0.00002 -0.00003 1.91997 D42 -1.10610 0.00000 -0.00001 -0.00002 -0.00003 -1.10612 D43 -2.23913 -0.00000 0.00000 -0.00003 -0.00003 -2.23915 D44 1.01796 -0.00000 -0.00000 -0.00003 -0.00003 1.01794 D45 0.12717 0.00000 0.00004 0.00004 0.00008 0.12725 D46 -3.00626 -0.00000 0.00003 0.00001 0.00004 -3.00622 D47 -1.93003 -0.00000 0.00005 0.00005 0.00010 -1.92994 D48 1.21972 -0.00000 0.00004 0.00002 0.00006 1.21978 D49 2.26719 0.00000 0.00004 0.00006 0.00009 2.26728 D50 -0.86625 0.00000 0.00003 0.00002 0.00005 -0.86619 D51 -3.05608 -0.00000 -0.00000 -0.00001 -0.00001 -3.05609 D52 0.00392 -0.00000 0.00001 0.00000 0.00001 0.00393 D53 -0.02743 -0.00000 0.00000 -0.00001 -0.00001 -0.02744 D54 3.03257 -0.00000 0.00001 0.00000 0.00001 3.03258 D55 0.02810 0.00000 -0.00000 0.00001 0.00001 0.02811 D56 3.10839 0.00000 0.00000 -0.00000 -0.00000 3.10839 D57 -2.99847 0.00000 -0.00001 0.00001 0.00000 -2.99847 D58 0.08182 0.00000 -0.00000 -0.00000 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-0.00001 3.13336 D77 -3.10923 0.00000 0.00002 -0.00000 0.00001 -3.10922 D78 0.01406 0.00000 0.00000 0.00001 0.00001 0.01408 D79 -2.96759 0.00000 0.00013 -0.00001 0.00013 -2.96746 D80 0.17211 0.00000 0.00013 -0.00001 0.00013 0.17224 D81 0.19315 0.00000 0.00015 -0.00002 0.00013 0.19328 D82 -2.95033 0.00000 0.00015 -0.00002 0.00013 -2.95021 D83 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13616 D84 0.02082 0.00000 0.00002 -0.00000 0.00001 0.02084 D85 0.00732 -0.00000 0.00001 -0.00000 0.00000 0.00733 D86 -3.11887 -0.00000 0.00002 -0.00000 0.00001 -3.11886 D87 3.13655 0.00000 -0.00001 0.00000 -0.00000 3.13654 D88 -0.00356 -0.00000 -0.00000 0.00000 -0.00000 -0.00356 D89 -0.00689 0.00000 -0.00001 0.00000 -0.00000 -0.00690 D90 3.13619 0.00000 -0.00000 0.00000 -0.00000 3.13618 D91 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13876 -0.00000 0.00000 -0.00000 0.00000 -3.13876 D93 3.12393 -0.00000 -0.00001 0.00000 -0.00001 3.12392 D94 -0.01230 -0.00000 -0.00001 0.00000 -0.00001 -0.01230 D95 -0.00277 0.00000 -0.00000 0.00000 -0.00000 -0.00277 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13350 0.00000 -0.00001 0.00000 -0.00000 3.13349 D98 -0.00550 -0.00000 -0.00001 0.00000 -0.00000 -0.00550 D99 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D100 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D106 0.00179 0.00000 0.00000 -0.00000 0.00000 0.00179 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000725 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-5.247751D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191128 5.320737 7.767759 2 9 0 -0.084202 7.408471 1.301905 3 9 0 3.023975 10.138974 4.855530 4 8 0 2.706215 5.902387 5.080497 5 1 0 1.753308 5.743996 5.047721 6 7 0 4.790376 6.209266 1.518741 7 7 0 4.789988 8.214386 2.570457 8 7 0 4.681855 7.206416 3.464186 9 7 0 1.891474 7.702459 8.786301 10 7 0 -0.112766 9.178164 15.967526 11 6 0 4.855701 7.563953 1.423836 12 6 0 4.671007 6.022994 2.818196 13 6 0 4.425543 7.483190 4.851177 14 6 0 2.925629 7.294791 5.180932 15 6 0 2.069821 8.089550 4.135687 16 6 0 1.313710 7.389067 3.192192 17 6 0 0.638410 8.094384 2.204077 18 6 0 0.638588 9.495065 2.177383 19 6 0 1.427022 10.145258 3.095748 20 6 0 2.153029 9.479321 4.039715 21 6 0 2.572524 7.821379 6.510689 22 6 0 2.210457 7.097064 7.635765 23 6 0 1.754982 5.480925 9.399409 24 6 0 1.647028 6.822407 9.771857 25 6 0 1.277006 7.306402 11.109451 26 6 0 1.214764 6.443591 12.212511 27 6 0 0.857064 6.921013 13.464147 28 6 0 0.557530 8.280437 13.629387 29 6 0 0.622869 9.153267 12.534043 30 6 0 0.981039 8.665657 11.286976 31 6 0 0.188006 8.776416 14.918805 32 1 0 4.962046 8.086734 0.483488 33 1 0 4.574814 5.079781 3.334798 34 1 0 1.295392 6.306275 3.159853 35 1 0 -0.023622 10.010496 1.483028 36 1 0 2.585469 8.897988 6.640224 37 1 0 1.578183 4.605274 10.009645 38 1 0 1.459818 5.391695 12.104568 39 1 0 0.812075 6.251849 14.317143 40 1 0 0.391231 10.204848 12.668816 41 1 0 1.035570 9.330176 10.431311 42 1 0 4.729700 8.509771 5.044780 43 1 0 5.001244 6.799726 5.480742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165404 0.000000 3 F 5.691232 5.453866 0.000000 4 O 2.797322 4.932795 4.254439 0.000000 5 H 2.787371 4.491999 4.579013 0.966537 0.000000 6 N 6.826111 5.024602 5.449489 4.138116 4.679097 7 N 6.491474 5.100632 3.470504 3.998468 4.632611 8 N 5.317918 5.237517 3.644763 2.866375 3.636295 9 N 2.607647 7.746348 4.761316 4.199649 4.222753 10 N 9.350072 14.772036 11.586145 11.713444 11.598184 11 C 7.237218 4.943853 4.665027 4.555464 5.105842 12 C 5.580424 5.179836 4.879009 2.998826 3.682606 13 C 4.263246 5.739400 3.002932 2.346830 3.194411 14 C 3.335874 4.911095 2.864426 1.413159 1.948600 15 C 4.568696 3.624087 2.372492 2.466038 2.536456 16 C 5.097417 2.351110 3.640561 2.777586 2.518431 17 C 6.407699 1.344083 4.111140 4.165868 3.854041 18 C 7.147566 2.375449 3.643784 5.060680 4.853036 19 C 6.759256 3.604396 2.376369 4.855668 4.825739 20 C 5.585122 4.097466 1.363540 3.766125 3.889538 21 C 2.824695 5.861750 2.883506 2.397051 2.669627 22 C 1.781329 6.743901 4.200564 2.863987 2.955968 23 C 1.696516 8.524529 6.629826 4.442463 4.359633 24 C 2.562707 8.664913 6.088175 4.896650 4.846827 25 C 3.993168 9.902083 7.084271 6.353124 6.277941 26 C 4.687208 11.029942 8.429370 7.306364 7.218981 27 C 6.065431 12.208346 9.442408 8.645378 8.545458 28 C 6.766621 12.374933 9.301510 9.129924 9.028201 29 C 6.313888 11.388818 8.105337 8.394278 8.303374 30 C 5.003768 10.120123 6.907079 7.009442 6.932590 31 C 8.190952 13.688146 10.543662 10.554323 10.444331 32 H 8.269783 5.156982 5.204090 5.567102 6.051168 33 H 5.038965 5.591233 5.505739 2.686226 3.366925 34 H 4.796501 2.563217 4.533530 2.417110 2.022348 35 H 8.148423 2.609025 4.547321 6.104945 5.836740 36 H 3.771415 6.151703 2.217536 3.379490 3.629906 37 H 2.431799 9.297643 7.699159 5.220294 5.093923 38 H 4.398609 11.097247 8.805214 7.152055 7.071728 39 H 6.757454 13.097232 10.465389 9.435334 9.330917 40 H 7.149443 11.715478 8.245188 9.025127 8.935074 41 H 4.950296 9.396429 5.974717 6.570541 6.508369 42 H 4.901928 6.196421 2.366351 3.300639 4.063056 43 H 3.913389 6.610220 3.930784 2.496512 3.442551 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188799 1.351461 0.000000 9 N 7.965594 6.877512 6.029693 0.000000 10 N 15.544212 14.298508 13.535497 7.600307 0.000000 11 C 1.359577 1.319894 2.078721 7.937992 15.453487 12 C 1.318154 2.208558 1.348298 6.794460 14.343795 13 C 3.586239 2.422633 1.437374 4.685594 12.126104 14 C 4.250563 3.337075 2.457510 3.772845 11.363518 15 C 4.217261 3.140834 2.837880 4.670102 12.080611 16 C 4.034795 3.626598 3.384042 5.632591 12.978631 17 C 4.611092 4.169440 4.327333 6.711889 13.826473 18 C 5.335506 4.362197 4.820973 6.961391 13.814232 19 C 5.412128 3.913277 4.400736 6.210103 12.999572 20 C 4.899405 3.272970 3.448520 5.075010 12.144842 21 C 5.695377 4.538395 3.756147 2.378315 9.923881 22 C 6.697921 5.793077 4.849932 1.338651 8.896437 23 C 8.476380 7.957239 6.838917 2.308624 7.765193 24 C 8.852711 7.979723 7.010304 1.343714 6.858045 25 C 10.272740 9.277926 8.369772 2.435459 5.388492 26 C 11.278148 10.434901 9.441177 3.712358 4.831186 27 C 12.596438 11.653892 10.710262 4.854164 3.507450 28 C 12.995172 11.841369 11.022473 5.056575 2.592701 29 C 12.139692 10.840637 10.125606 4.214234 3.511493 30 C 10.768626 9.523100 8.776187 2.830197 4.833903 31 C 14.399090 13.189990 12.404350 6.454672 1.162618 32 H 2.150838 2.097936 3.120581 8.860744 16.330963 33 H 2.149480 3.233615 2.133255 6.617979 14.083891 34 H 3.862327 4.024982 3.517244 5.827655 13.201028 35 H 6.133938 5.251605 5.824892 7.895089 14.508667 36 H 6.190349 4.678699 4.164549 2.552757 9.713780 37 H 9.218808 8.870339 7.696867 3.344739 7.698504 38 H 11.127478 10.486033 9.398454 4.066553 5.633189 39 H 13.402529 12.556273 11.561707 5.818898 3.484597 40 H 12.634925 11.193206 10.588922 4.856604 3.491357 41 H 10.162310 8.782578 8.145341 2.467406 5.656099 42 H 4.210577 2.492622 2.049220 4.765109 11.966729 43 H 4.011304 3.242785 2.081803 4.627345 11.907254 11 12 13 14 15 11 C 0.000000 12 C 2.086361 0.000000 13 C 3.455173 2.515041 0.000000 14 C 4.232421 3.200989 1.547247 0.000000 15 C 3.923202 3.573878 2.535552 1.567350 0.000000 16 C 3.962747 3.643826 3.527689 2.561690 1.397342 17 C 4.321536 4.574892 4.660801 3.838279 2.404180 18 C 4.699049 5.359694 5.053498 4.369562 2.803365 19 C 4.605894 5.252955 4.377130 3.836532 2.391777 20 C 4.220888 4.447305 3.131666 2.582917 1.395564 21 C 5.581688 4.612193 2.510385 1.473171 2.442387 22 C 6.767818 5.515152 3.579054 2.564522 3.640789 23 C 8.806998 7.218684 5.641576 4.738784 5.883095 24 C 8.974125 7.624757 5.689453 4.789005 5.792307 25 C 10.328820 9.050486 7.007891 6.153490 7.062242 26 C 11.441466 10.018766 8.098093 7.286612 8.287061 27 C 12.703211 11.344112 9.339879 8.545779 9.479263 28 C 12.960058 11.785525 9.625701 8.829258 9.615290 29 C 11.994977 10.981061 8.733608 7.926215 8.588220 30 C 10.654026 9.608317 7.394751 6.553204 7.256602 31 C 14.330793 13.194824 10.999377 10.223306 10.967618 32 H 1.081140 3.129630 4.441711 5.180747 4.658704 33 H 3.146709 1.079713 2.845709 3.321790 3.996890 34 H 4.155876 3.404667 3.747472 2.778416 2.175331 35 H 5.458651 6.302570 6.125910 5.454139 3.887048 36 H 5.843313 5.217562 2.930566 2.194421 2.681821 37 H 9.654637 7.955654 6.557412 5.689076 6.847282 38 H 11.416162 9.846165 8.110583 7.328514 8.435258 39 H 13.576078 12.131344 10.206756 9.435316 10.422145 40 H 12.383675 11.525585 9.208615 8.423777 8.950220 41 H 9.942210 9.061643 6.785365 5.939831 6.499515 42 H 3.744554 3.338440 1.088055 2.179309 2.842181 43 H 4.130824 2.793119 1.093118 2.154798 3.473623 16 17 18 19 20 16 C 0.000000 17 C 1.389199 0.000000 18 C 2.433280 1.400935 0.000000 19 C 2.760204 2.371301 1.373963 0.000000 20 C 2.406639 2.753486 2.400429 1.364416 0.000000 21 C 3.575462 4.728872 5.031786 4.286538 3.005072 22 C 4.542550 5.741882 6.165640 5.524220 4.313933 23 C 6.508861 7.736259 8.337704 7.848547 6.698651 24 C 6.612428 7.739932 8.113945 7.460575 6.338193 25 C 7.917776 8.962947 9.218442 8.503002 7.447830 26 C 9.070274 10.160023 10.504631 9.841888 8.768728 27 C 10.292748 11.323153 11.578624 10.873100 9.851111 28 C 10.502447 11.427112 11.516523 10.732713 9.795140 29 C 9.532043 10.384106 10.362310 9.524291 8.637204 30 C 8.201578 9.107294 9.153681 8.335726 7.386366 31 C 11.861931 12.740971 12.769625 11.966352 11.077454 32 H 4.597191 4.653419 4.852314 4.853639 4.740951 33 H 3.998492 5.085434 6.027289 5.968651 5.071283 34 H 1.083430 2.131306 3.400738 3.841773 3.402634 35 H 3.403173 2.151670 1.089183 2.173337 3.399501 36 H 3.972800 4.910826 4.905486 3.932046 2.699555 37 H 7.368658 8.601393 9.281015 8.860939 7.728315 38 H 9.134620 10.295580 10.773164 10.186082 9.068135 39 H 11.194170 12.253631 12.566715 11.893548 10.855425 40 H 9.929048 10.678293 10.518325 9.629125 8.836951 41 H 7.500007 8.329003 8.265114 7.391081 6.490258 42 H 4.044385 4.998079 5.092148 4.169080 2.930771 43 H 4.379805 5.607762 6.099984 5.445718 4.167628 21 22 23 24 25 21 C 0.000000 22 C 1.386189 0.000000 23 C 3.806679 2.435119 0.000000 24 C 3.534078 2.226158 1.396404 0.000000 25 C 4.805433 3.603006 2.546580 1.469804 0.000000 26 C 6.021012 4.729169 3.021937 2.507418 1.401805 27 C 7.218313 5.986043 4.404794 3.777138 2.422699 28 C 7.412611 6.328985 5.211898 4.265372 2.795795 29 C 6.469611 5.544505 4.959204 3.756525 2.422451 30 C 5.104757 4.159723 3.782118 2.477236 1.402386 31 C 8.791726 7.742946 6.616601 5.695434 4.225878 32 H 6.489019 7.726949 9.826960 9.942920 11.273842 33 H 4.648851 5.306405 6.700141 7.283160 8.733763 34 H 3.892905 4.636429 6.310664 6.641434 8.012284 35 H 6.067090 7.164870 9.292445 9.036575 10.083243 36 H 1.084451 2.091666 4.469802 3.872446 4.921302 37 H 4.855383 3.499156 1.081855 2.230910 2.931957 38 H 6.199432 4.841688 2.722677 2.742904 2.165590 39 H 8.154957 6.878275 5.066311 4.656426 3.408449 40 H 6.954243 6.188660 5.904599 4.627127 3.408402 41 H 4.473251 3.765930 4.049581 2.664145 2.147982 42 H 2.697440 3.880146 6.081583 5.890273 7.081626 43 H 2.829002 3.538507 5.256749 5.446554 6.768238 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411120 1.401806 0.000000 29 C 2.792143 2.429588 1.402099 0.000000 30 C 2.418434 2.792710 2.411358 1.386082 0.000000 31 C 3.717571 2.450753 1.430084 2.453205 3.719053 32 H 12.422239 13.664087 13.865495 12.852307 11.528179 33 H 9.589771 10.946028 11.504841 10.809129 9.434557 34 H 9.054059 10.331917 10.679556 9.820035 8.468508 35 H 11.374455 12.404344 12.282707 11.103050 9.946624 36 H 6.241257 7.311754 7.303582 6.217239 4.921430 37 H 2.892075 4.220929 5.258430 5.288614 4.298240 38 H 1.085444 2.133210 3.388810 3.877416 3.408301 39 H 2.151371 1.085083 2.157074 3.410787 3.877748 40 H 3.877302 3.410736 2.157245 1.085192 2.150922 41 H 3.396639 3.877374 3.399731 2.150139 1.084768 42 H 8.246226 9.402510 9.547517 8.565582 7.282978 43 H 7.731816 8.995760 9.398911 8.628927 7.304526 31 32 33 34 35 31 C 0.000000 32 H 15.219904 0.000000 33 H 12.926656 4.161932 0.000000 34 H 12.066518 4.876198 3.505639 0.000000 35 H 13.493994 5.436618 6.991896 4.274668 0.000000 36 H 8.619601 6.649183 5.427895 4.527058 5.885720 37 H 6.590210 10.691995 7.332022 7.063500 10.221811 38 H 4.581897 12.432953 9.311786 8.992854 11.676945 39 H 2.669250 14.558813 11.668070 11.167886 13.399266 40 H 2.672858 13.185635 11.440830 10.316819 11.195166 41 H 4.600285 10.766732 8.997367 7.879440 9.036398 42 H 10.871727 4.586756 3.835735 4.494754 6.126363 43 H 10.777366 5.160472 2.783007 4.400382 7.179139 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589404 2.240796 0.000000 39 H 8.311562 4.674683 2.460676 0.000000 40 H 6.547251 6.311519 4.962529 4.303520 0.000000 41 H 4.118412 4.774613 4.300164 4.962432 2.487299 42 H 2.700719 7.058827 8.381833 10.316138 8.934289 43 H 3.403392 6.086373 7.641945 9.794452 9.193231 41 42 43 41 H 0.000000 42 H 6.582885 0.000000 43 H 6.829194 1.785512 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410202 0.0578768 0.0550346 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7155894296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6706237977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000148 0.000085 -0.000053 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2319 1446. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000390 0.000003168 0.000000356 2 9 -0.000002020 -0.000001685 -0.000001792 3 9 -0.000003209 -0.000000833 -0.000002644 4 8 0.000005643 0.000004304 0.000000706 5 1 -0.000005075 -0.000000810 -0.000000181 6 7 -0.000002452 0.000002101 -0.000001892 7 7 -0.000000488 0.000001582 0.000000891 8 7 0.000000500 0.000000524 -0.000002625 9 7 -0.000000059 0.000000479 0.000001513 10 7 0.000001210 -0.000000916 -0.000000724 11 6 0.000000604 -0.000000798 0.000000878 12 6 0.000000643 0.000000239 0.000002924 13 6 -0.000000937 0.000001380 -0.000000497 14 6 -0.000003055 -0.000003646 0.000001544 15 6 -0.000001251 0.000000033 -0.000004151 16 6 0.000000603 -0.000001085 0.000000535 17 6 0.000001171 0.000005613 0.000003227 18 6 -0.000001212 -0.000004482 0.000000396 19 6 -0.000002340 0.000000399 -0.000001119 20 6 0.000004218 0.000001117 0.000003856 21 6 -0.000000044 -0.000002237 0.000002445 22 6 0.000002087 -0.000002626 -0.000000669 23 6 0.000001117 -0.000000103 -0.000001417 24 6 0.000000384 -0.000000212 -0.000000053 25 6 0.000000663 0.000000975 -0.000000343 26 6 0.000000779 0.000000410 -0.000000282 27 6 0.000000613 0.000001007 -0.000000409 28 6 0.000001530 -0.000001477 -0.000001907 29 6 0.000000152 -0.000000744 0.000001468 30 6 0.000000156 -0.000001941 -0.000000549 31 6 -0.000001001 0.000000737 0.000002533 32 1 -0.000000694 0.000000754 -0.000000910 33 1 0.000000558 -0.000000375 -0.000000013 34 1 -0.000000247 -0.000000502 -0.000000347 35 1 -0.000000795 -0.000000004 -0.000000381 36 1 -0.000000263 -0.000000027 -0.000000483 37 1 0.000000651 -0.000000640 0.000000515 38 1 0.000001241 -0.000001027 -0.000000292 39 1 0.000000905 -0.000000641 0.000000682 40 1 -0.000000139 0.000000133 0.000000339 41 1 0.000000035 0.000000148 -0.000000348 42 1 -0.000000344 0.000001844 -0.000000402 43 1 0.000000550 -0.000000139 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005329 RMS 0.000000893 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.25D-10 DEPred=-5.25D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.59D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00078 0.00254 0.00546 0.00620 0.00986 Eigenvalues --- 0.01385 0.01517 0.01557 0.01654 0.01792 Eigenvalues --- 0.01828 0.01837 0.02018 0.02053 0.02062 Eigenvalues --- 0.02090 0.02124 0.02129 0.02163 0.02165 Eigenvalues --- 0.02167 0.02191 0.02195 0.02196 0.02201 Eigenvalues --- 0.02226 0.02313 0.02341 0.02465 0.02487 Eigenvalues --- 0.02508 0.03228 0.03667 0.04663 0.05348 Eigenvalues --- 0.05621 0.06339 0.06428 0.06742 0.07920 Eigenvalues --- 0.08164 0.08235 0.09349 0.12677 0.14203 Eigenvalues --- 0.15635 0.15848 0.15901 0.15981 0.15989 Eigenvalues --- 0.16002 0.16010 0.16019 0.16075 0.16209 Eigenvalues --- 0.16308 0.17250 0.20789 0.22025 0.22638 Eigenvalues --- 0.22845 0.23131 0.23583 0.23697 0.23972 Eigenvalues --- 0.24065 0.24561 0.24892 0.24919 0.25006 Eigenvalues --- 0.25105 0.25207 0.25904 0.26218 0.26770 Eigenvalues --- 0.27377 0.30432 0.33120 0.34013 0.34423 Eigenvalues --- 0.34609 0.34904 0.35191 0.35267 0.35294 Eigenvalues --- 0.35315 0.35388 0.35503 0.35631 0.35770 Eigenvalues --- 0.35924 0.36295 0.36765 0.37448 0.40727 Eigenvalues --- 0.41046 0.41553 0.42236 0.42333 0.42841 Eigenvalues --- 0.43835 0.44611 0.44902 0.45415 0.45754 Eigenvalues --- 0.46386 0.46549 0.47194 0.47555 0.48422 Eigenvalues --- 0.49114 0.51253 0.52063 0.52258 0.53351 Eigenvalues --- 0.54016 0.54973 0.55973 0.56134 0.60858 Eigenvalues --- 0.62610 0.72001 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.60112075D-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= 7.79212088D-04 Quartic linear search produced a step of 0.60267. Iteration 1 RMS(Cart)= 0.00018229 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 3.36622 -0.00000 0.00000 -0.00000 -0.00000 3.36622 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00001 3.20595 R3 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R4 2.57672 -0.00000 -0.00000 -0.00001 -0.00001 2.57671 R5 1.82649 0.00001 0.00000 0.00000 0.00001 1.82650 R6 2.67048 -0.00000 0.00000 -0.00000 0.00000 2.67049 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00001 2.49096 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52968 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92387 0.00000 0.00000 0.00000 0.00001 2.92388 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06569 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96186 0.00000 -0.00001 -0.00000 -0.00001 2.96185 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63724 R25 2.62521 0.00000 -0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R27 2.64738 -0.00000 -0.00000 -0.00001 -0.00001 2.64738 R28 2.59641 -0.00000 -0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57837 0.00000 -0.00000 0.00000 0.00000 2.57837 R31 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77753 -0.00000 -0.00000 -0.00000 -0.00001 2.77752 R36 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65013 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R40 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04991 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55069 0.00000 -0.00000 0.00000 0.00000 1.55069 A2 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95794 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00001 2.21830 A14 2.13913 0.00000 -0.00000 -0.00000 -0.00000 2.13913 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 -0.00000 -0.00000 -0.00001 1.87918 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91925 A18 1.92618 0.00000 -0.00000 -0.00000 -0.00000 1.92618 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91794 0.00000 -0.00000 0.00000 0.00000 1.91794 A21 1.82900 0.00000 -0.00000 0.00000 -0.00000 1.82900 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A23 1.95966 -0.00000 -0.00001 -0.00000 -0.00001 1.95965 A24 1.90228 -0.00000 -0.00000 -0.00001 -0.00001 1.90227 A25 1.96190 -0.00000 -0.00001 -0.00001 -0.00002 1.96188 A26 1.86485 0.00000 0.00002 0.00002 0.00004 1.86489 A27 2.08466 -0.00000 0.00000 0.00000 0.00001 2.08467 A28 2.11563 0.00000 -0.00000 -0.00000 -0.00001 2.11562 A29 2.07721 0.00000 -0.00000 0.00000 0.00000 2.07721 A30 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A31 2.12976 0.00000 -0.00000 0.00000 -0.00000 2.12975 A32 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07108 -0.00000 -0.00000 -0.00000 -0.00000 2.07108 A34 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09152 A35 2.11895 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04933 0.00000 -0.00000 -0.00000 -0.00000 2.04932 A37 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 A38 2.15442 -0.00000 0.00000 0.00000 0.00000 2.15443 A39 2.13744 0.00000 0.00000 0.00000 0.00001 2.13745 A40 2.06998 0.00000 0.00000 0.00000 0.00001 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11495 A42 2.09659 -0.00000 -0.00000 -0.00000 -0.00001 2.09658 A43 2.22490 -0.00000 0.00000 0.00000 0.00000 2.22491 A44 2.04860 -0.00000 -0.00000 -0.00000 -0.00001 2.04859 A45 2.00966 0.00000 0.00000 0.00000 0.00000 2.00966 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 -0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10376 0.00000 0.00000 0.00000 0.00001 2.10376 A51 2.23253 0.00000 -0.00000 -0.00000 -0.00001 2.23252 A52 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18772 0.00000 -0.00000 -0.00000 -0.00000 2.18772 A55 2.12305 -0.00000 -0.00000 -0.00000 -0.00001 2.12304 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08012 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10581 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A59 2.10389 -0.00000 -0.00000 -0.00000 -0.00000 2.10388 A60 2.07339 0.00000 0.00000 0.00000 0.00001 2.07340 A61 2.08915 0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09630 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 -0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 -0.00000 -0.00000 -0.00000 2.10528 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14103 0.00000 0.00000 0.00001 0.00001 3.14104 D1 -0.00551 -0.00000 -0.00001 0.00001 -0.00000 -0.00551 D2 3.08250 0.00000 -0.00000 0.00001 0.00001 3.08251 D3 -0.00241 0.00000 0.00001 -0.00001 -0.00000 -0.00241 D4 3.11875 0.00000 -0.00001 -0.00002 -0.00002 3.11873 D5 -2.88739 0.00000 -0.00002 -0.00000 -0.00002 -2.88742 D6 -0.83153 -0.00000 -0.00003 -0.00001 -0.00004 -0.83157 D7 1.26132 0.00000 -0.00001 0.00001 0.00000 1.26132 D8 0.00436 -0.00000 0.00002 -0.00004 -0.00002 0.00434 D9 3.13765 -0.00000 0.00000 -0.00001 -0.00001 3.13764 D10 -0.01286 0.00000 -0.00001 0.00005 0.00004 -0.01282 D11 3.12766 0.00000 -0.00001 0.00000 -0.00000 3.12766 D12 -0.01349 0.00000 0.00000 0.00002 0.00002 -0.01347 D13 -3.01432 0.00000 -0.00001 0.00001 0.00000 -3.01432 D14 0.00565 0.00000 -0.00001 0.00001 -0.00000 0.00565 D15 -3.12779 -0.00000 0.00000 -0.00001 -0.00001 -3.12780 D16 0.01750 -0.00000 0.00001 -0.00005 -0.00004 0.01746 D17 -3.12308 -0.00000 0.00000 -0.00000 -0.00000 -3.12308 D18 3.00295 -0.00000 0.00002 -0.00004 -0.00001 3.00293 D19 -0.13763 -0.00000 0.00002 0.00001 0.00002 -0.13761 D20 1.73136 0.00000 0.00003 0.00003 0.00005 1.73141 D21 -0.37652 0.00000 0.00003 0.00003 0.00006 -0.37646 D22 -2.46585 -0.00000 0.00003 0.00003 0.00006 -2.46579 D23 -1.23942 0.00000 0.00001 0.00001 0.00002 -1.23940 D24 2.93589 0.00000 0.00001 0.00002 0.00003 2.93592 D25 0.84655 0.00000 0.00001 0.00002 0.00003 0.84658 D26 0.01218 0.00000 0.00001 -0.00000 0.00001 0.01219 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00000 -3.07837 D28 -0.01440 -0.00000 -0.00000 -0.00001 -0.00001 -0.01441 D29 -3.13879 -0.00000 -0.00000 0.00000 0.00000 -3.13878 D30 1.20739 -0.00000 0.00000 0.00000 0.00000 1.20739 D31 -0.87875 0.00000 0.00000 0.00001 0.00001 -0.87873 D32 -2.94278 -0.00000 -0.00001 -0.00001 -0.00002 -2.94280 D33 -2.99602 -0.00000 -0.00000 -0.00000 -0.00001 -2.99602 D34 1.20104 0.00000 -0.00000 0.00000 0.00000 1.20104 D35 -0.86300 -0.00000 -0.00002 -0.00001 -0.00003 -0.86303 D36 -0.89740 0.00000 -0.00000 -0.00000 -0.00001 -0.89740 D37 -2.98353 0.00000 -0.00000 0.00001 0.00000 -2.98353 D38 1.23562 -0.00000 -0.00002 -0.00001 -0.00003 1.23559 D39 -0.09127 0.00000 -0.00001 -0.00001 -0.00002 -0.09129 D40 -3.11736 0.00000 -0.00001 -0.00001 -0.00002 -3.11739 D41 1.91997 0.00000 -0.00002 -0.00001 -0.00003 1.91994 D42 -1.10612 0.00000 -0.00002 -0.00002 -0.00003 -1.10616 D43 -2.23915 -0.00000 -0.00002 -0.00002 -0.00003 -2.23919 D44 1.01794 -0.00000 -0.00002 -0.00002 -0.00004 1.01790 D45 0.12725 0.00000 0.00005 0.00004 0.00009 0.12734 D46 -3.00622 -0.00000 0.00003 0.00001 0.00004 -3.00618 D47 -1.92994 -0.00000 0.00006 0.00005 0.00011 -1.92983 D48 1.21978 -0.00000 0.00004 0.00002 0.00006 1.21984 D49 2.26728 0.00000 0.00006 0.00005 0.00011 2.26739 D50 -0.86619 0.00000 0.00003 0.00002 0.00006 -0.86614 D51 -3.05609 -0.00000 -0.00000 -0.00001 -0.00001 -3.05610 D52 0.00393 -0.00000 0.00001 0.00000 0.00001 0.00393 D53 -0.02744 -0.00000 -0.00000 -0.00001 -0.00001 -0.02745 D54 3.03258 -0.00000 0.00001 0.00000 0.00001 3.03259 D55 0.02811 0.00000 0.00000 -0.00000 0.00000 0.02811 D56 3.10839 0.00000 -0.00000 0.00001 0.00001 3.10840 D57 -2.99847 0.00000 0.00000 -0.00001 -0.00000 -2.99847 D58 0.08181 0.00000 -0.00000 0.00000 0.00000 0.08181 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06273 0.00000 0.00001 0.00001 0.00001 -0.06272 D61 0.07759 -0.00000 -0.00001 -0.00001 -0.00002 0.07757 D62 -3.12559 0.00000 -0.00000 -0.00000 -0.00000 -3.12560 D63 -3.10711 0.00000 0.00000 0.00000 0.00000 -3.10710 D64 0.10061 -0.00000 -0.00000 -0.00001 -0.00001 0.10060 D65 0.09678 -0.00000 -0.00000 -0.00001 -0.00001 0.09677 D66 -2.97868 -0.00000 -0.00001 -0.00001 -0.00002 -2.97871 D67 -0.04157 0.00000 -0.00000 0.00000 0.00000 -0.04157 D68 3.03073 0.00000 0.00000 0.00001 0.00002 3.03075 D69 3.03156 -0.00000 0.00000 0.00001 0.00001 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07621 -0.00000 -0.00004 -0.00005 -0.00008 0.07612 D72 -3.12343 -0.00000 -0.00003 -0.00004 -0.00007 -3.12351 D73 -3.07335 -0.00000 -0.00002 -0.00002 -0.00003 -3.07339 D74 0.01019 -0.00000 -0.00001 -0.00001 -0.00002 0.01017 D75 0.01007 -0.00000 -0.00000 0.00001 0.00001 0.01007 D76 3.13336 -0.00000 -0.00000 -0.00000 -0.00001 3.13336 D77 -3.10922 0.00000 0.00001 0.00002 0.00003 -3.10919 D78 0.01408 0.00000 0.00001 0.00001 0.00002 0.01409 D79 -2.96746 0.00000 0.00008 0.00013 0.00021 -2.96725 D80 0.17224 0.00000 0.00008 0.00013 0.00021 0.17244 D81 0.19328 0.00000 0.00008 0.00014 0.00022 0.19350 D82 -2.95021 0.00000 0.00008 0.00014 0.00022 -2.94999 D83 -3.13616 0.00000 0.00000 0.00000 0.00001 -3.13615 D84 0.02084 0.00000 0.00001 0.00001 0.00002 0.02086 D85 0.00733 -0.00000 0.00000 0.00000 0.00001 0.00733 D86 -3.11886 -0.00000 0.00001 0.00001 0.00002 -3.11884 D87 3.13654 0.00000 -0.00000 -0.00000 -0.00001 3.13654 D88 -0.00356 -0.00000 -0.00000 -0.00000 -0.00001 -0.00357 D89 -0.00690 0.00000 -0.00000 -0.00000 -0.00001 -0.00690 D90 3.13618 0.00000 -0.00000 -0.00000 -0.00001 3.13618 D91 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D93 3.12392 -0.00000 -0.00001 -0.00001 -0.00002 3.12390 D94 -0.01230 -0.00000 -0.00000 -0.00001 -0.00001 -0.01231 D95 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13349 0.00000 -0.00000 -0.00001 -0.00001 3.13348 D98 -0.00550 -0.00000 -0.00000 -0.00000 -0.00001 -0.00551 D99 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D106 0.00179 0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001025 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-5.487718D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190990 5.320753 7.767744 2 9 0 -0.084034 7.408555 1.301658 3 9 0 3.023912 10.138981 4.855544 4 8 0 2.706043 5.902404 5.080480 5 1 0 1.753129 5.744044 5.047673 6 7 0 4.790388 6.209220 1.518830 7 7 0 4.790092 8.214334 2.570554 8 7 0 4.681818 7.206370 3.464272 9 7 0 1.891404 7.702475 8.786310 10 7 0 -0.112604 9.178106 15.967616 11 6 0 4.855828 7.563901 1.423935 12 6 0 4.670946 6.022950 2.818283 13 6 0 4.425435 7.483154 4.851248 14 6 0 2.925493 7.294803 5.180920 15 6 0 2.069785 8.089576 4.135611 16 6 0 1.313738 7.389114 3.192050 17 6 0 0.638519 8.094451 2.203893 18 6 0 0.638725 9.495128 2.177205 19 6 0 1.427102 10.145298 3.095635 20 6 0 2.153027 9.479347 4.039657 21 6 0 2.572362 7.821391 6.510669 22 6 0 2.210338 7.097078 7.635758 23 6 0 1.754910 5.480937 9.399410 24 6 0 1.646991 6.822418 9.771870 25 6 0 1.277020 7.306405 11.109478 26 6 0 1.215055 6.443626 12.212577 27 6 0 0.857391 6.921033 13.464231 28 6 0 0.557619 8.280407 13.629444 29 6 0 0.622688 9.153207 12.534060 30 6 0 0.980823 8.665612 11.286975 31 6 0 0.188129 8.776370 14.918881 32 1 0 4.962267 8.086676 0.483593 33 1 0 4.574650 5.079745 3.334880 34 1 0 1.295397 6.306323 3.159708 35 1 0 -0.023410 10.010576 1.482791 36 1 0 2.585297 8.898001 6.640196 37 1 0 1.578102 4.605288 10.009648 38 1 0 1.460312 5.391775 12.104648 39 1 0 0.812617 6.251898 14.317261 40 1 0 0.390867 10.204750 12.668816 41 1 0 1.035146 9.330107 10.431277 42 1 0 4.729609 8.509731 5.044857 43 1 0 5.001084 6.799681 5.480851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165537 0.000000 3 F 5.691221 5.453866 0.000000 4 O 2.797318 4.932800 4.254436 0.000000 5 H 2.787415 4.492037 4.579004 0.966540 0.000000 6 N 6.826065 5.024496 5.449506 4.138113 4.679109 7 N 6.491450 5.100635 3.470567 3.998501 4.632666 8 N 5.317862 5.237473 3.644791 2.866382 3.636314 9 N 2.607648 7.746532 4.761308 4.199651 4.222793 10 N 9.350060 14.772355 11.586163 11.713443 11.598228 11 C 7.237195 4.943817 4.665072 4.555488 5.105889 12 C 5.580361 5.179757 4.879023 2.998818 3.682612 13 C 4.263176 5.739378 3.002949 2.346834 3.194418 14 C 3.335870 4.911096 2.864421 1.413160 1.948601 15 C 4.568749 3.624088 2.372493 2.466033 2.536464 16 C 5.097516 2.351112 3.640560 2.777587 2.518464 17 C 6.407808 1.344086 4.111137 4.165870 3.854070 18 C 7.147662 2.375447 3.643784 5.060679 4.853053 19 C 6.759317 3.604392 2.376367 4.855661 4.825742 20 C 5.585158 4.097470 1.363536 3.766121 3.889539 21 C 2.824690 5.861797 2.883498 2.397045 2.669620 22 C 1.781327 6.744033 4.200556 2.863987 2.955998 23 C 1.696513 8.524729 6.629815 4.442459 4.359683 24 C 2.562705 8.665131 6.088166 4.896648 4.846875 25 C 3.993162 9.902335 7.084265 6.353121 6.277988 26 C 4.687199 11.030271 8.429327 7.306353 7.219057 27 C 6.065422 12.208691 9.442378 8.645369 8.545531 28 C 6.766608 12.375223 9.301517 9.129919 9.028243 29 C 6.313877 11.389035 8.105383 8.394281 8.303389 30 C 5.003756 10.120310 6.907122 7.009443 6.932598 31 C 8.190939 13.688453 10.543676 10.554322 10.444375 32 H 8.269774 5.156960 5.204145 5.567132 6.051225 33 H 5.038870 5.591125 5.505732 2.686183 3.366888 34 H 4.796606 2.563220 4.533530 2.417113 2.022397 35 H 8.148537 2.609022 4.547320 6.104945 5.836761 36 H 3.771412 6.151729 2.217521 3.379482 3.629887 37 H 2.431801 9.297854 7.699150 5.220293 5.093976 38 H 4.398598 11.097612 8.805130 7.152030 7.071826 39 H 6.757448 13.097624 10.465339 9.435324 9.331009 40 H 7.149432 11.715653 8.245270 9.025136 8.935070 41 H 4.950283 9.396535 5.974803 6.570546 6.508344 42 H 4.901865 6.196393 2.366368 3.300643 4.063061 43 H 3.913277 6.610205 3.930795 2.496521 3.442561 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188798 1.351461 0.000000 9 N 7.965562 6.877500 6.029645 0.000000 10 N 15.544164 14.298481 13.535430 7.600309 0.000000 11 C 1.359577 1.319895 2.078721 7.937984 15.453467 12 C 1.318157 2.208558 1.348296 6.794410 14.343721 13 C 3.586239 2.422636 1.437375 4.685523 12.126017 14 C 4.250556 3.337106 2.457515 3.772847 11.363524 15 C 4.217221 3.140865 2.837862 4.670190 12.080732 16 C 4.034713 3.626607 3.384001 5.632729 12.978830 17 C 4.611011 4.169456 4.327298 6.712047 13.826734 18 C 5.335443 4.362224 4.820950 6.961543 13.814501 19 C 5.412090 3.913314 4.400724 6.210213 12.999771 20 C 4.899385 3.273015 3.448519 5.075080 12.144960 21 C 5.695365 4.538418 3.756141 2.378316 9.923889 22 C 6.697892 5.793072 4.849893 1.338654 8.896437 23 C 8.476323 7.957201 6.838843 2.308625 7.765179 24 C 8.852662 7.979691 7.010235 1.343714 6.858040 25 C 10.272687 9.277889 8.369698 2.435457 5.388490 26 C 11.278040 10.434793 9.441032 3.712338 4.831188 27 C 12.596338 11.653796 10.710128 4.854151 3.507450 28 C 12.995119 11.841336 11.022400 5.056574 2.592703 29 C 12.139690 10.840672 10.125600 4.214249 3.511493 30 C 10.768626 9.523139 8.776186 2.830215 4.833904 31 C 14.399041 13.189962 12.404282 6.454674 1.162617 32 H 2.150838 2.097939 3.120583 8.860751 16.330968 33 H 2.149486 3.233614 2.133252 6.617901 14.083783 34 H 3.862236 4.024984 3.517199 5.827788 13.201217 35 H 6.133862 5.251620 5.824862 7.895267 14.509001 36 H 6.190344 4.678729 4.164555 2.552758 9.713799 37 H 9.218751 8.870299 7.696794 3.344740 7.698477 38 H 11.127316 10.485858 9.398242 4.066515 5.633196 39 H 13.402399 12.556137 11.561535 5.818881 3.484596 40 H 12.634961 11.193294 10.588965 4.856629 3.491355 41 H 10.162356 8.782683 8.145406 2.467444 5.656101 42 H 4.210571 2.492607 2.049216 4.765033 11.966638 43 H 4.011315 3.242775 2.081807 4.627224 11.907097 11 12 13 14 15 11 C 0.000000 12 C 2.086364 0.000000 13 C 3.455175 2.515039 0.000000 14 C 4.232440 3.200980 1.547251 0.000000 15 C 3.923207 3.573840 2.535541 1.567345 0.000000 16 C 3.962725 3.643755 3.527668 2.561690 1.397340 17 C 4.321518 4.574828 4.660783 3.838277 2.404179 18 C 4.699044 5.359646 5.053485 4.369559 2.803367 19 C 4.605905 5.252923 4.377121 3.836523 2.391774 20 C 4.220909 4.447286 3.131662 2.582910 1.395565 21 C 5.581701 4.612175 2.510370 1.473170 2.442419 22 C 6.767813 5.515108 3.578995 2.564522 3.640857 23 C 8.806965 7.218606 5.641485 4.738779 5.883173 24 C 8.974100 7.624686 5.689363 4.789002 5.792397 25 C 10.328791 9.050410 7.007796 6.153487 7.062341 26 C 11.441375 10.018629 8.097921 7.286584 8.287165 27 C 12.703130 11.343984 9.339721 8.545759 9.479375 28 C 12.960033 11.785448 9.625608 8.829258 9.615401 29 C 11.995010 10.981040 8.733588 7.926238 8.588327 30 C 10.654061 9.608300 7.394737 6.553226 7.256699 31 C 14.330773 13.194750 10.999290 10.223310 10.967736 32 H 1.081141 3.129634 4.441716 5.180771 4.658722 33 H 3.146713 1.079714 2.845701 3.321756 3.996823 34 H 4.155849 3.404585 3.747449 2.778417 2.175328 35 H 5.458631 6.302514 6.125895 5.454138 3.887051 36 H 5.843331 5.217555 2.930569 2.194417 2.681838 37 H 9.654603 7.955576 6.557325 5.689074 6.847359 38 H 11.416011 9.845971 8.110341 7.328457 8.435351 39 H 13.575963 12.131183 10.206558 9.435286 10.422261 40 H 12.383752 11.525604 9.208647 8.423818 8.950326 41 H 9.942299 9.061678 6.785427 5.939876 6.499601 42 H 3.744543 3.338436 1.088056 2.179312 2.842168 43 H 4.130824 2.793130 1.093119 2.154805 3.473617 16 17 18 19 20 16 C 0.000000 17 C 1.389199 0.000000 18 C 2.433279 1.400931 0.000000 19 C 2.760198 2.371294 1.373962 0.000000 20 C 2.406640 2.753488 2.400434 1.364417 0.000000 21 C 3.575504 4.728914 5.031825 4.286563 3.005090 22 C 4.542656 5.741996 6.165745 5.524293 4.313982 23 C 6.509000 7.736423 8.337856 7.848649 6.698711 24 C 6.612582 7.740113 8.114119 7.460697 6.338266 25 C 7.917945 8.963155 9.218646 8.503147 7.447915 26 C 9.070480 10.160284 10.504881 9.842051 8.768810 27 C 10.292962 11.323428 11.578892 10.873281 9.851205 28 C 10.502634 11.427350 11.516767 10.732891 9.795244 29 C 9.532194 10.384294 10.362510 9.524452 8.637314 30 C 8.201713 9.107457 9.153854 8.335868 7.386464 31 C 11.862126 12.741223 12.769885 11.966543 11.077568 32 H 4.597184 4.653417 4.852326 4.853666 4.740986 33 H 3.998392 5.085342 6.027215 5.968595 5.071240 34 H 1.083430 2.131308 3.400737 3.841768 3.402635 35 H 3.403174 2.151668 1.089183 2.173339 3.399506 36 H 3.972822 4.910847 4.905507 3.932058 2.699561 37 H 7.368800 8.601563 9.281171 8.861043 7.728376 38 H 9.134837 10.295860 10.773423 10.186235 9.068197 39 H 11.194405 12.253937 12.567010 11.893739 10.855518 40 H 9.929179 10.678451 10.518503 9.629284 8.837071 41 H 7.500099 8.329106 8.265234 7.391198 6.490358 42 H 4.044360 4.998054 5.092128 4.169064 2.930761 43 H 4.379791 5.607750 6.099975 5.445710 4.167623 21 22 23 24 25 21 C 0.000000 22 C 1.386187 0.000000 23 C 3.806675 2.435116 0.000000 24 C 3.534076 2.226157 1.396404 0.000000 25 C 4.805431 3.603003 2.546575 1.469801 0.000000 26 C 6.020986 4.729150 3.021941 2.507410 1.401804 27 C 7.218296 5.986030 4.404792 3.777131 2.422697 28 C 7.412614 6.328982 5.211883 4.265365 2.795791 29 C 6.469637 5.544516 4.959186 3.756523 2.422449 30 C 5.104783 4.159735 3.782098 2.477234 1.402384 31 C 8.791733 7.742946 6.616588 5.695430 4.225876 32 H 6.489042 7.726958 9.826943 9.942912 11.273833 33 H 4.648808 5.306332 6.700031 7.283059 8.733657 34 H 3.892943 4.636532 6.310807 6.641586 8.012449 35 H 6.067135 7.164992 9.292626 9.036782 10.083490 36 H 1.084452 2.091665 4.469802 3.872447 4.921306 37 H 4.855381 3.499156 1.081857 2.230908 2.931947 38 H 6.199378 4.841650 2.722692 2.742889 2.165587 39 H 8.154930 6.878258 5.066315 4.656420 3.408449 40 H 6.954286 6.188681 5.904578 4.627128 3.408402 41 H 4.473301 3.765955 4.049557 2.664146 2.147982 42 H 2.697431 3.880088 6.081493 5.890180 7.081525 43 H 2.828976 3.538408 5.256599 5.446403 6.768077 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411119 1.401804 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418434 2.792711 2.411357 1.386084 0.000000 31 C 3.717572 2.450753 1.430087 2.453205 3.719054 32 H 12.422169 13.664029 13.865491 12.852361 11.528232 33 H 9.589607 10.945872 11.504731 10.809071 9.434504 34 H 9.054267 10.332130 10.679733 9.820171 8.468629 35 H 11.374763 12.404676 12.283007 11.103291 9.946831 36 H 6.241230 7.311738 7.303594 6.217282 4.921473 37 H 2.892091 4.220930 5.258404 5.288577 4.298202 38 H 1.085445 2.133216 3.388813 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877749 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396640 3.877375 3.399731 2.150142 1.084769 42 H 8.246035 9.402335 9.547420 8.565572 7.282976 43 H 7.731554 8.995514 9.398750 8.628858 7.304470 31 32 33 34 35 31 C 0.000000 32 H 15.219908 0.000000 33 H 12.926549 4.161937 0.000000 34 H 12.066703 4.876185 3.505521 0.000000 35 H 13.494314 5.436614 6.991816 4.274670 0.000000 36 H 8.619618 6.649210 5.427866 4.527078 5.885746 37 H 6.590183 10.691976 7.331912 7.063647 10.222000 38 H 4.581903 12.432823 9.311568 8.993083 11.677269 39 H 2.669250 14.558721 11.667884 11.168125 13.399635 40 H 2.672856 13.185734 11.440808 10.316930 11.195378 41 H 4.600287 10.766839 8.997362 7.879513 9.036536 42 H 10.871636 4.586745 3.835733 4.494731 6.126340 43 H 10.777209 5.160470 2.783024 4.400366 7.179128 36 37 38 39 40 36 H 0.000000 37 H 5.549328 0.000000 38 H 6.589343 2.240862 0.000000 39 H 8.311533 4.674700 2.460686 0.000000 40 H 6.547318 6.311472 4.962532 4.303520 0.000000 41 H 4.118492 4.774567 4.300162 4.962435 2.487303 42 H 2.700728 7.058741 8.381563 10.315915 8.934345 43 H 3.403389 6.086228 7.641593 9.794154 9.193228 41 42 43 41 H 0.000000 42 H 6.582978 0.000000 43 H 6.829234 1.785515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410270 0.0578762 0.0550339 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7133710581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6684053399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000218 0.000121 -0.000072 Rot= 1.000000 -0.000002 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 0.000001771 -0.000001176 2 9 -0.000001414 -0.000000990 -0.000000556 3 9 -0.000001382 0.000000552 -0.000000885 4 8 0.000003258 0.000003382 0.000000651 5 1 -0.000002611 -0.000000331 -0.000000013 6 7 0.000001609 0.000000836 0.000000974 7 7 -0.000002358 0.000002060 0.000000663 8 7 0.000004059 0.000001312 -0.000000623 9 7 -0.000000717 -0.000000253 0.000001267 10 7 0.000000704 -0.000000835 -0.000000498 11 6 -0.000001160 -0.000001540 0.000001166 12 6 -0.000004284 0.000000083 -0.000001314 13 6 0.000000256 0.000002400 -0.000001355 14 6 -0.000001943 -0.000005959 0.000000542 15 6 -0.000001333 0.000003085 -0.000003085 16 6 0.000000384 -0.000001893 0.000001449 17 6 0.000000390 0.000003037 0.000001348 18 6 -0.000001166 -0.000003210 -0.000000164 19 6 -0.000001659 0.000001238 -0.000000117 20 6 0.000000931 -0.000001514 0.000000937 21 6 0.000000797 0.000000746 0.000002411 22 6 0.000001204 -0.000002124 -0.000001008 23 6 0.000000747 -0.000001010 0.000000742 24 6 0.000001131 0.000000825 -0.000002048 25 6 0.000000459 0.000000008 0.000000135 26 6 0.000000359 0.000000253 0.000001336 27 6 0.000001061 -0.000000500 -0.000001062 28 6 0.000000463 -0.000000199 -0.000000042 29 6 0.000000464 -0.000001209 -0.000000004 30 6 -0.000000169 0.000000435 0.000000479 31 6 0.000000312 0.000000082 0.000001006 32 1 -0.000000620 0.000000643 -0.000000113 33 1 0.000000711 -0.000000105 -0.000000831 34 1 0.000000004 -0.000000271 -0.000000376 35 1 -0.000000637 0.000000069 -0.000000162 36 1 -0.000000250 -0.000000410 0.000000117 37 1 0.000000816 -0.000000092 0.000000246 38 1 0.000001077 -0.000000534 -0.000000121 39 1 0.000000927 -0.000000461 0.000000360 40 1 -0.000000080 -0.000000104 0.000000187 41 1 -0.000000004 -0.000000218 0.000000062 42 1 -0.000000681 0.000000959 0.000000046 43 1 0.000000099 -0.000000014 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005959 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003056 RMS 0.000000696 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.47D-10 DEPred=-5.49D-10 R= 9.97D-01 Trust test= 9.97D-01 RLast= 5.20D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00065 0.00256 0.00545 0.00628 0.00993 Eigenvalues --- 0.01388 0.01450 0.01569 0.01617 0.01792 Eigenvalues --- 0.01832 0.01843 0.02018 0.02044 0.02061 Eigenvalues --- 0.02068 0.02123 0.02129 0.02165 0.02167 Eigenvalues --- 0.02185 0.02187 0.02193 0.02196 0.02200 Eigenvalues --- 0.02252 0.02309 0.02338 0.02464 0.02484 Eigenvalues --- 0.02524 0.03452 0.04413 0.04706 0.05351 Eigenvalues --- 0.05618 0.06284 0.06432 0.06809 0.07856 Eigenvalues --- 0.08164 0.08182 0.09398 0.12738 0.14234 Eigenvalues --- 0.15732 0.15788 0.15896 0.15981 0.15992 Eigenvalues --- 0.16005 0.16007 0.16016 0.16120 0.16189 Eigenvalues --- 0.16268 0.16992 0.20361 0.22014 0.22274 Eigenvalues --- 0.22905 0.23061 0.23590 0.23647 0.23942 Eigenvalues --- 0.24081 0.24523 0.24890 0.24916 0.24931 Eigenvalues --- 0.25125 0.25192 0.25904 0.26223 0.26487 Eigenvalues --- 0.27364 0.30387 0.33237 0.34105 0.34419 Eigenvalues --- 0.34673 0.34904 0.35201 0.35274 0.35306 Eigenvalues --- 0.35338 0.35385 0.35463 0.35570 0.35774 Eigenvalues --- 0.35941 0.36258 0.36544 0.38250 0.40695 Eigenvalues --- 0.40973 0.41560 0.42177 0.42333 0.42528 Eigenvalues --- 0.43651 0.44091 0.44794 0.45423 0.45723 Eigenvalues --- 0.46199 0.46505 0.47329 0.47826 0.48430 Eigenvalues --- 0.50144 0.51247 0.51901 0.52235 0.53396 Eigenvalues --- 0.53967 0.54747 0.55378 0.56126 0.58456 Eigenvalues --- 0.61125 0.72155 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.04312827D-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= 6.50699731D-04 Quartic linear search produced a step of -0.00295. Iteration 1 RMS(Cart)= 0.00007914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36622 -0.00000 0.00000 -0.00001 -0.00001 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53995 0.00000 -0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57670 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67049 -0.00000 -0.00000 -0.00001 -0.00001 2.67048 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49096 -0.00000 -0.00000 0.00000 0.00000 2.49096 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92388 0.00000 -0.00000 0.00000 0.00000 2.92388 R19 2.05613 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96185 0.00000 0.00000 0.00001 0.00001 2.96186 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63724 -0.00000 -0.00000 0.00000 0.00000 2.63724 R25 2.62521 0.00000 -0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R27 2.64738 -0.00000 0.00000 -0.00001 -0.00000 2.64737 R28 2.59641 0.00000 0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57837 0.00000 -0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 0.00000 0.00000 2.62017 R39 2.05119 0.00000 -0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 A1 1.55069 -0.00000 -0.00000 0.00000 0.00000 1.55070 A2 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91606 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00001 -0.00001 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21830 -0.00000 -0.00000 -0.00000 -0.00000 2.21830 A14 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A15 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93378 A16 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A17 1.91925 -0.00000 -0.00000 -0.00000 -0.00000 1.91925 A18 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A19 1.88775 0.00000 -0.00000 0.00000 0.00000 1.88775 A20 1.91794 0.00000 -0.00000 0.00000 0.00000 1.91795 A21 1.82900 0.00000 0.00000 0.00000 0.00000 1.82900 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90227 -0.00000 0.00000 -0.00001 -0.00001 1.90226 A25 1.96188 -0.00000 0.00000 -0.00001 -0.00001 1.96187 A26 1.86489 0.00000 -0.00000 0.00002 0.00002 1.86491 A27 2.08467 -0.00000 -0.00000 -0.00000 -0.00000 2.08467 A28 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A29 2.07721 0.00000 -0.00000 0.00000 0.00000 2.07721 A30 2.08149 -0.00000 -0.00000 -0.00000 -0.00000 2.08149 A31 2.12975 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A33 2.07108 -0.00000 0.00000 -0.00000 -0.00000 2.07108 A34 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A35 2.11896 0.00000 -0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07741 A38 2.15443 -0.00000 -0.00000 -0.00000 -0.00000 2.15443 A39 2.13745 -0.00000 -0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 -0.00000 0.00001 0.00001 2.06999 A41 2.11495 -0.00000 -0.00000 -0.00000 -0.00000 2.11495 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22491 -0.00000 -0.00000 -0.00000 -0.00000 2.22490 A44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 A45 2.00966 0.00000 -0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 -0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10376 0.00000 -0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00368 0.00000 -0.00000 0.00000 0.00000 2.00368 A53 2.09164 -0.00000 -0.00000 0.00000 0.00000 2.09164 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 -0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 -0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 -0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 -0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 -0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 -0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 -0.00000 0.00000 0.00000 2.10342 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 -0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 -0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D1 -0.00551 -0.00000 0.00000 -0.00001 -0.00001 -0.00552 D2 3.08251 -0.00000 -0.00000 0.00000 0.00000 3.08251 D3 -0.00241 0.00000 0.00000 0.00001 0.00001 -0.00241 D4 3.11873 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83157 -0.00000 0.00000 -0.00002 -0.00002 -0.83159 D7 1.26132 0.00000 -0.00000 0.00000 0.00000 1.26132 D8 0.00434 0.00000 0.00000 0.00002 0.00002 0.00436 D9 3.13764 0.00000 0.00000 0.00001 0.00001 3.13764 D10 -0.01282 -0.00000 -0.00000 -0.00003 -0.00003 -0.01285 D11 3.12766 0.00000 0.00000 0.00000 0.00000 3.12766 D12 -0.01347 -0.00000 -0.00000 -0.00002 -0.00002 -0.01349 D13 -3.01432 -0.00000 -0.00000 0.00001 0.00001 -3.01431 D14 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D15 -3.12780 0.00000 0.00000 0.00001 0.00001 -3.12779 D16 0.01746 0.00000 0.00000 0.00003 0.00003 0.01749 D17 -3.12308 0.00000 0.00000 0.00000 0.00000 -3.12308 D18 3.00293 0.00000 0.00000 0.00000 0.00000 3.00293 D19 -0.13761 -0.00000 -0.00000 -0.00003 -0.00003 -0.13764 D20 1.73141 -0.00000 -0.00000 -0.00001 -0.00001 1.73140 D21 -0.37646 -0.00000 -0.00000 -0.00001 -0.00001 -0.37647 D22 -2.46579 -0.00000 -0.00000 -0.00001 -0.00001 -2.46580 D23 -1.23940 0.00000 -0.00000 0.00003 0.00003 -1.23937 D24 2.93592 0.00000 -0.00000 0.00003 0.00003 2.93594 D25 0.84658 0.00000 -0.00000 0.00002 0.00002 0.84661 D26 0.01219 0.00000 -0.00000 0.00001 0.00001 0.01220 D27 -3.07837 0.00000 0.00000 0.00000 0.00000 -3.07837 D28 -0.01441 -0.00000 0.00000 -0.00001 -0.00001 -0.01441 D29 -3.13878 -0.00000 -0.00000 0.00000 0.00000 -3.13878 D30 1.20739 -0.00000 -0.00000 -0.00001 -0.00001 1.20738 D31 -0.87873 0.00000 -0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94280 -0.00000 0.00000 -0.00002 -0.00002 -2.94281 D33 -2.99602 0.00000 0.00000 -0.00001 -0.00001 -2.99603 D34 1.20104 0.00000 -0.00000 -0.00000 -0.00000 1.20104 D35 -0.86303 -0.00000 0.00000 -0.00002 -0.00002 -0.86304 D36 -0.89740 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 -0.00000 0.00000 0.00000 -2.98352 D38 1.23559 -0.00000 0.00000 -0.00001 -0.00001 1.23558 D39 -0.09129 -0.00000 0.00000 -0.00001 -0.00001 -0.09129 D40 -3.11739 0.00000 0.00000 -0.00001 -0.00001 -3.11739 D41 1.91994 0.00000 0.00000 -0.00001 -0.00001 1.91993 D42 -1.10616 0.00000 0.00000 -0.00001 -0.00001 -1.10617 D43 -2.23919 -0.00000 0.00000 -0.00001 -0.00001 -2.23920 D44 1.01790 -0.00000 0.00000 -0.00001 -0.00001 1.01788 D45 0.12734 -0.00000 -0.00000 0.00002 0.00002 0.12735 D46 -3.00618 -0.00000 -0.00000 0.00000 0.00000 -3.00618 D47 -1.92983 -0.00000 -0.00000 0.00002 0.00002 -1.92980 D48 1.21984 -0.00000 -0.00000 0.00001 0.00001 1.21984 D49 2.26739 0.00000 -0.00000 0.00002 0.00002 2.26741 D50 -0.86614 0.00000 -0.00000 0.00001 0.00001 -0.86613 D51 -3.05610 -0.00000 0.00000 -0.00000 -0.00000 -3.05610 D52 0.00393 -0.00000 -0.00000 -0.00000 -0.00000 0.00393 D53 -0.02745 -0.00000 0.00000 -0.00000 -0.00000 -0.02745 D54 3.03259 -0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02811 -0.00000 -0.00000 -0.00001 -0.00001 0.02810 D56 3.10840 -0.00000 -0.00000 0.00000 0.00000 3.10840 D57 -2.99847 0.00000 0.00000 -0.00001 -0.00001 -2.99848 D58 0.08181 0.00000 -0.00000 0.00000 0.00000 0.08182 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14044 D60 -0.06272 0.00000 -0.00000 0.00001 0.00001 -0.06271 D61 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D62 -3.12560 0.00000 0.00000 0.00000 0.00000 -3.12559 D63 -3.10710 -0.00000 -0.00000 -0.00000 -0.00000 -3.10710 D64 0.10060 -0.00000 0.00000 -0.00001 -0.00001 0.10059 D65 0.09677 -0.00000 0.00000 -0.00001 -0.00001 0.09677 D66 -2.97871 -0.00000 0.00000 -0.00002 -0.00002 -2.97873 D67 -0.04157 0.00000 -0.00000 0.00001 0.00001 -0.04156 D68 3.03075 0.00000 -0.00000 0.00002 0.00002 3.03076 D69 3.03157 -0.00000 -0.00000 0.00001 0.00001 3.03157 D70 -0.04712 -0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07612 -0.00000 0.00000 -0.00003 -0.00003 0.07610 D72 -3.12351 0.00000 0.00000 -0.00002 -0.00002 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00001 -0.00001 -3.07340 D74 0.01017 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01007 D76 3.13336 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D77 -3.10919 0.00000 -0.00000 0.00001 0.00001 -3.10918 D78 0.01409 0.00000 -0.00000 0.00001 0.00001 0.01410 D79 -2.96725 0.00000 -0.00000 0.00011 0.00011 -2.96715 D80 0.17244 0.00000 -0.00000 0.00011 0.00011 0.17255 D81 0.19350 0.00000 -0.00000 0.00012 0.00012 0.19362 D82 -2.94999 0.00000 -0.00000 0.00012 0.00012 -2.94987 D83 -3.13615 -0.00000 -0.00000 0.00000 0.00000 -3.13615 D84 0.02086 0.00000 -0.00000 0.00001 0.00001 0.02087 D85 0.00733 -0.00000 -0.00000 0.00000 0.00000 0.00734 D86 -3.11884 0.00000 -0.00000 0.00001 0.00001 -3.11883 D87 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13876 0.00000 -0.00000 0.00000 0.00000 -3.13875 D93 3.12390 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01231 -0.00000 0.00000 -0.00001 -0.00001 -0.01232 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 -0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D105 -3.13829 -0.00000 -0.00000 0.00000 0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-2.621412D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190922 5.320771 7.767726 2 9 0 -0.083960 7.408583 1.301575 3 9 0 3.023899 10.139006 4.855539 4 8 0 2.705988 5.902426 5.080480 5 1 0 1.753069 5.744082 5.047668 6 7 0 4.790373 6.209176 1.518875 7 7 0 4.790094 8.214302 2.570578 8 7 0 4.681805 7.206347 3.464304 9 7 0 1.891390 7.702489 8.786317 10 7 0 -0.112556 9.178064 15.967653 11 6 0 4.855830 7.563855 1.423966 12 6 0 4.670897 6.022921 2.818327 13 6 0 4.425407 7.483149 4.851273 14 6 0 2.925457 7.294819 5.180922 15 6 0 2.069785 8.089600 4.135584 16 6 0 1.313760 7.389139 3.192007 17 6 0 0.638573 8.094479 2.203830 18 6 0 0.638793 9.495153 2.177130 19 6 0 1.427147 10.145321 3.095581 20 6 0 2.153042 9.479371 4.039628 21 6 0 2.572326 7.821409 6.510670 22 6 0 2.210304 7.097094 7.635757 23 6 0 1.754869 5.480947 9.399400 24 6 0 1.646977 6.822427 9.771872 25 6 0 1.277024 7.306407 11.109486 26 6 0 1.215186 6.443641 12.212602 27 6 0 0.857533 6.921036 13.464264 28 6 0 0.557646 8.280385 13.629466 29 6 0 0.622591 9.153174 12.534066 30 6 0 0.980715 8.665591 11.286973 31 6 0 0.188166 8.776337 14.918911 32 1 0 4.962290 8.086619 0.483620 33 1 0 4.574580 5.079721 3.334931 34 1 0 1.295412 6.306347 3.159669 35 1 0 -0.023308 10.010604 1.482686 36 1 0 2.585274 8.898018 6.640200 37 1 0 1.578043 4.605297 10.009633 38 1 0 1.460542 5.391811 12.104677 39 1 0 0.812859 6.251911 14.317307 40 1 0 0.390682 10.204698 12.668816 41 1 0 1.034944 9.330076 10.431262 42 1 0 4.729591 8.509724 5.044878 43 1 0 5.001038 6.799671 5.480890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165554 0.000000 3 F 5.691227 5.453866 0.000000 4 O 2.797304 4.932793 4.254441 0.000000 5 H 2.787404 4.492044 4.579004 0.966542 0.000000 6 N 6.826020 5.024433 5.449524 4.138090 4.679093 7 N 6.491422 5.100584 3.470586 3.998484 4.632654 8 N 5.317833 5.237444 3.644815 2.866373 3.636311 9 N 2.607647 7.746596 4.761324 4.199645 4.222793 10 N 9.350054 14.772465 11.586192 11.713433 11.598226 11 C 7.237158 4.943745 4.665090 4.555465 5.105871 12 C 5.580309 5.179698 4.879035 2.998788 3.682586 13 C 4.263156 5.739365 3.002968 2.346833 3.194419 14 C 3.335860 4.911096 2.864431 1.413157 1.948598 15 C 4.568757 3.624088 2.372495 2.466031 2.536466 16 C 5.097526 2.351113 3.640561 2.777579 2.518469 17 C 6.407822 1.344087 4.111135 4.165863 3.854073 18 C 7.147680 2.375446 3.643783 5.060673 4.853054 19 C 6.759332 3.604391 2.376365 4.855657 4.825740 20 C 5.585168 4.097471 1.363533 3.766119 3.889538 21 C 2.824685 5.861822 2.883510 2.397040 2.669614 22 C 1.781324 6.744074 4.200568 2.863979 2.955996 23 C 1.696513 8.524778 6.629828 4.442448 4.359680 24 C 2.562703 8.665198 6.088180 4.896638 4.846873 25 C 3.993159 9.902416 7.084282 6.353111 6.277987 26 C 4.687197 11.030386 8.429327 7.306338 7.219071 27 C 6.065419 12.208813 9.442384 8.645356 8.545542 28 C 6.766602 12.375322 9.301541 9.129908 9.028240 29 C 6.313871 11.389103 8.105425 8.394274 8.303375 30 C 5.003750 10.120365 6.907163 7.009436 6.932580 31 C 8.190934 13.688559 10.543704 10.554312 10.444372 32 H 8.269740 5.156881 5.204164 5.567110 6.051208 33 H 5.038810 5.591076 5.505744 2.686154 3.366863 34 H 4.796612 2.563222 4.533532 2.417104 2.022408 35 H 8.148563 2.609021 4.547318 6.104941 5.836765 36 H 3.771409 6.151760 2.217534 3.379478 3.629881 37 H 2.431804 9.297900 7.699164 5.220283 5.093973 38 H 4.398596 11.097742 8.805109 7.152007 7.071848 39 H 6.757447 13.097766 10.465336 9.435309 9.331029 40 H 7.149426 11.715704 8.245329 9.025133 8.935048 41 H 4.950276 9.396556 5.974863 6.570543 6.508313 42 H 4.901854 6.196378 2.366388 3.300643 4.063062 43 H 3.913249 6.610193 3.930814 2.496524 3.442565 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188796 1.351460 0.000000 9 N 7.965538 6.877488 6.029626 0.000000 10 N 15.544137 14.298476 13.535410 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937967 15.453458 12 C 1.318158 2.208560 1.348296 6.794373 14.343679 13 C 3.586235 2.422633 1.437374 4.685501 12.125995 14 C 4.250543 3.337097 2.457512 3.772845 11.363525 15 C 4.217198 3.140840 2.837852 4.670224 12.080779 16 C 4.034666 3.626564 3.383976 5.632774 12.978897 17 C 4.610962 4.169411 4.327274 6.712104 13.826828 18 C 5.335406 4.362187 4.820933 6.961608 13.814615 19 C 5.412073 3.913294 4.400719 6.210267 12.999865 20 C 4.899376 3.273003 3.448518 5.075118 12.145020 21 C 5.695353 4.538412 3.756135 2.378315 9.923892 22 C 6.697865 5.793057 4.849874 1.338654 8.896437 23 C 8.476277 7.957174 6.838811 2.308627 7.765172 24 C 8.852625 7.979670 7.010206 1.343713 6.858038 25 C 10.272651 9.277871 8.369670 2.435456 5.388489 26 C 11.277976 10.434742 9.440969 3.712329 4.831188 27 C 12.596280 11.653753 10.710073 4.854144 3.507450 28 C 12.995088 11.841325 11.022376 5.056573 2.592704 29 C 12.139685 10.840694 10.125608 4.214257 3.511493 30 C 10.768621 9.523159 8.776196 2.830226 4.833905 31 C 14.399013 13.189956 12.404261 6.454675 1.162617 32 H 2.150837 2.097939 3.120581 8.860742 16.330970 33 H 2.149487 3.233617 2.133254 6.617856 14.083725 34 H 3.862176 4.024938 3.517167 5.827827 13.201272 35 H 6.133816 5.251576 5.824840 7.895346 14.509147 36 H 6.190340 4.678730 4.164554 2.552760 9.713809 37 H 9.218702 8.870272 7.696762 3.344741 7.698462 38 H 11.127222 10.485772 9.398145 4.066495 5.633199 39 H 13.402325 12.556075 11.561461 5.818871 3.484595 40 H 12.634978 11.193342 10.588999 4.856643 3.491354 41 H 10.162377 8.782736 8.145448 2.467465 5.656102 42 H 4.210571 2.492608 2.049217 4.765016 11.966624 43 H 4.011312 3.242775 2.081805 4.627185 11.907049 11 12 13 14 15 11 C 0.000000 12 C 2.086365 0.000000 13 C 3.455172 2.515035 0.000000 14 C 4.232427 3.200960 1.547252 0.000000 15 C 3.923178 3.573809 2.535537 1.567348 0.000000 16 C 3.962670 3.643702 3.527656 2.561688 1.397340 17 C 4.321458 4.574778 4.660772 3.838277 2.404177 18 C 4.698996 5.359607 5.053479 4.369561 2.803366 19 C 4.605880 5.252900 4.377120 3.836527 2.391773 20 C 4.220894 4.447271 3.131663 2.582914 1.395565 21 C 5.581691 4.612153 2.510364 1.473169 2.442438 22 C 6.767793 5.515071 3.578976 2.564518 3.640882 23 C 8.806929 7.218551 5.641457 4.738772 5.883196 24 C 8.974073 7.624637 5.689334 4.788996 5.792428 25 C 10.328767 9.050362 7.007766 6.153482 7.062377 26 C 11.441321 10.018551 8.097856 7.286567 8.287203 27 C 12.703084 11.343912 9.339663 8.545746 9.479417 28 C 12.960016 11.785403 9.625582 8.829256 9.615443 29 C 11.995022 10.981022 8.733596 7.926248 8.588367 30 C 10.654072 9.608284 7.394749 6.553236 7.256735 31 C 14.330761 13.194708 10.999267 10.223311 10.967781 32 H 1.081141 3.129634 4.441713 5.180761 4.658695 33 H 3.146714 1.079714 2.845700 3.321738 3.996800 34 H 4.155787 3.404519 3.747433 2.778414 2.175328 35 H 5.458573 6.302469 6.125886 5.454141 3.887051 36 H 5.843330 5.217540 2.930564 2.194417 2.681859 37 H 9.654565 7.955520 6.557301 5.689069 6.847381 38 H 11.415925 9.845861 8.110240 7.328424 8.435383 39 H 13.575900 12.131095 10.206481 9.435267 10.422305 40 H 12.383790 11.525608 9.208682 8.423838 8.950367 41 H 9.942338 9.061689 6.785474 5.939897 6.499633 42 H 3.744543 3.338437 1.088057 2.179313 2.842162 43 H 4.130822 2.793130 1.093119 2.154807 3.473616 16 17 18 19 20 16 C 0.000000 17 C 1.389199 0.000000 18 C 2.433279 1.400929 0.000000 19 C 2.760197 2.371291 1.373962 0.000000 20 C 2.406642 2.753488 2.400436 1.364418 0.000000 21 C 3.575524 4.728937 5.031852 4.286588 3.005110 22 C 4.542686 5.742033 6.165788 5.524329 4.314008 23 C 6.509032 7.736465 8.337904 7.848688 6.698738 24 C 6.612625 7.740171 8.114185 7.460750 6.338302 25 C 7.917997 8.963225 9.218727 8.503213 7.447958 26 C 9.070547 10.160378 10.504982 9.842125 8.768851 27 C 10.293032 11.323528 11.579002 10.873364 9.851253 28 C 10.502694 11.427435 11.516868 10.732974 9.795298 29 C 9.532240 10.384357 10.362592 9.524529 8.637370 30 C 8.201751 9.107509 9.153924 8.335934 7.386515 31 C 11.862190 12.741314 12.769993 11.966633 11.077626 32 H 4.597131 4.653355 4.852275 4.853641 4.740973 33 H 3.998348 5.085303 6.027185 5.968578 5.071229 34 H 1.083430 2.131309 3.400737 3.841767 3.402636 35 H 3.403176 2.151667 1.089184 2.173338 3.399509 36 H 3.972846 4.910876 4.905543 3.932092 2.699588 37 H 7.368830 8.601602 9.281217 8.861080 7.728401 38 H 9.134909 10.295962 10.773526 10.186303 9.068226 39 H 11.194485 12.254051 12.567132 11.893827 10.855565 40 H 9.929217 10.678502 10.518578 9.629361 8.837132 41 H 7.500119 8.329132 8.265281 7.391255 6.490410 42 H 4.044347 4.998041 5.092119 4.169061 2.930759 43 H 4.379781 5.607740 6.099970 5.445711 4.167627 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534073 2.226155 1.396404 0.000000 25 C 4.805429 3.603001 2.546573 1.469801 0.000000 26 C 6.020972 4.729141 3.021944 2.507407 1.401804 27 C 7.218286 5.986023 4.404791 3.777129 2.422696 28 C 7.412615 6.328981 5.211877 4.265362 2.795789 29 C 6.469649 5.544522 4.959176 3.756522 2.422448 30 C 5.104796 4.159741 3.782089 2.477234 1.402384 31 C 8.791736 7.742947 6.616582 5.695428 4.225875 32 H 6.489036 7.726943 9.826912 9.942892 11.273817 33 H 4.648783 5.306289 6.699965 7.283000 8.733597 34 H 3.892959 4.636558 6.310834 6.641623 8.012494 35 H 6.067167 7.165043 9.292689 9.036865 10.083592 36 H 1.084451 2.091665 4.469802 3.872447 4.921307 37 H 4.855380 3.499157 1.081858 2.230908 2.931943 38 H 6.199349 4.841630 2.722701 2.742882 2.165586 39 H 8.154915 6.878248 5.066318 4.656418 3.408449 40 H 6.954308 6.188692 5.904567 4.627129 3.408402 41 H 4.473328 3.765969 4.049546 2.664148 2.147982 42 H 2.697428 3.880076 6.081474 5.890158 7.081502 43 H 2.828964 3.538377 5.256555 5.446354 6.768025 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411119 1.401804 0.000000 29 C 2.792146 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411357 1.386084 0.000000 31 C 3.717573 2.450753 1.430088 2.453205 3.719055 32 H 12.422125 13.663993 13.865486 12.852384 11.528252 33 H 9.589518 10.945787 11.504671 10.809038 9.434474 34 H 9.054329 10.332195 10.679783 9.820205 8.468656 35 H 11.374893 12.404818 12.283136 11.103394 9.946918 36 H 6.241216 7.311730 7.303601 6.217305 4.921497 37 H 2.892101 4.220931 5.258391 5.288557 4.298184 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150926 41 H 3.396641 3.877377 3.399732 2.150143 1.084769 42 H 8.245970 9.402278 9.547402 8.565595 7.283002 43 H 7.731455 8.995422 9.398699 8.628851 7.304469 31 32 33 34 35 31 C 0.000000 32 H 15.219907 0.000000 33 H 12.926491 4.161937 0.000000 34 H 12.066756 4.876126 3.505463 0.000000 35 H 13.494453 5.436547 6.991780 4.274671 0.000000 36 H 8.619628 6.649214 5.427848 4.527096 5.885788 37 H 6.590170 10.691943 7.331846 7.063672 10.222059 38 H 4.581907 12.432747 9.311449 8.993154 11.677404 39 H 2.669250 14.558669 11.667783 11.168201 13.399793 40 H 2.672855 13.185782 11.440795 10.316954 11.195470 41 H 4.600288 10.766885 8.997358 7.879520 9.036593 42 H 10.871621 4.586746 3.835735 4.494716 6.126329 43 H 10.777160 5.160469 2.783025 4.400352 7.179121 36 37 38 39 40 36 H 0.000000 37 H 5.549329 0.000000 38 H 6.589311 2.240897 0.000000 39 H 8.311517 4.674709 2.460691 0.000000 40 H 6.547355 6.311448 4.962534 4.303520 0.000000 41 H 4.118537 4.774544 4.300161 4.962436 2.487305 42 H 2.700726 7.058726 8.381458 10.315836 8.934400 43 H 3.403378 6.086189 7.641449 9.794037 9.193252 41 42 43 41 H 0.000000 42 H 6.583049 0.000000 43 H 6.829278 1.785518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410315 0.0578760 0.0550337 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7147195653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6697536066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000103 0.000060 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1190 808. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000917 0.000000309 -0.000000396 2 9 -0.000000832 -0.000000546 0.000000276 3 9 -0.000000125 0.000000522 0.000000320 4 8 0.000000316 0.000001348 0.000000700 5 1 -0.000000358 -0.000000176 -0.000000158 6 7 -0.000002121 0.000000535 0.000000772 7 7 -0.000000675 0.000001083 0.000000155 8 7 0.000000711 0.000001551 0.000000563 9 7 -0.000000360 -0.000000361 0.000001306 10 7 0.000000428 -0.000000625 -0.000000037 11 6 0.000000466 -0.000000812 0.000000262 12 6 0.000000836 -0.000000065 -0.000002061 13 6 -0.000000089 0.000002001 -0.000001284 14 6 -0.000001418 -0.000003722 0.000000445 15 6 -0.000000643 0.000003177 -0.000001435 16 6 0.000000039 -0.000001451 0.000001051 17 6 -0.000000445 0.000000840 -0.000000001 18 6 -0.000001231 -0.000001860 -0.000000523 19 6 -0.000001112 0.000001222 0.000000210 20 6 -0.000000996 -0.000002247 0.000000170 21 6 0.000000882 0.000001305 0.000001047 22 6 0.000000162 -0.000001260 -0.000000954 23 6 0.000000270 -0.000000898 0.000000946 24 6 0.000001112 0.000000878 -0.000001939 25 6 0.000000462 -0.000000539 0.000000311 26 6 0.000000444 -0.000000017 0.000001096 27 6 0.000001148 -0.000001179 -0.000000814 28 6 0.000000102 0.000000191 0.000000680 29 6 0.000000445 -0.000000814 -0.000000596 30 6 -0.000000081 0.000000800 0.000000568 31 6 0.000000814 -0.000000328 0.000000264 32 1 -0.000000825 0.000000590 0.000000021 33 1 0.000000729 0.000000439 -0.000000896 34 1 0.000000018 -0.000000050 -0.000000281 35 1 -0.000000662 -0.000000121 0.000000050 36 1 -0.000000333 -0.000000076 0.000000158 37 1 0.000000938 0.000000258 -0.000000068 38 1 0.000000916 -0.000000084 0.000000036 39 1 0.000000948 -0.000000309 0.000000148 40 1 -0.000000038 -0.000000268 0.000000156 41 1 -0.000000037 -0.000000348 0.000000249 42 1 -0.000000648 0.000000666 0.000000027 43 1 -0.000000072 0.000000442 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001759 RMS 0.000000416 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.07D-10 DEPred=-2.62D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.54D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00063 0.00254 0.00543 0.00612 0.00987 Eigenvalues --- 0.01356 0.01391 0.01565 0.01593 0.01792 Eigenvalues --- 0.01833 0.01848 0.02019 0.02021 0.02060 Eigenvalues --- 0.02062 0.02123 0.02129 0.02165 0.02167 Eigenvalues --- 0.02177 0.02188 0.02195 0.02199 0.02201 Eigenvalues --- 0.02265 0.02317 0.02351 0.02465 0.02482 Eigenvalues --- 0.02518 0.03463 0.04660 0.05286 0.05486 Eigenvalues --- 0.05672 0.06331 0.06460 0.07086 0.07717 Eigenvalues --- 0.08164 0.08267 0.09383 0.12727 0.14207 Eigenvalues --- 0.15566 0.15774 0.15892 0.15983 0.15985 Eigenvalues --- 0.16001 0.16008 0.16027 0.16090 0.16198 Eigenvalues --- 0.16264 0.16680 0.19802 0.22024 0.22119 Eigenvalues --- 0.22954 0.23199 0.23553 0.23597 0.23873 Eigenvalues --- 0.24040 0.24493 0.24901 0.24932 0.24979 Eigenvalues --- 0.25131 0.25170 0.25887 0.25922 0.26866 Eigenvalues --- 0.27340 0.30902 0.33184 0.34158 0.34453 Eigenvalues --- 0.34658 0.34903 0.35093 0.35266 0.35296 Eigenvalues --- 0.35316 0.35380 0.35456 0.35531 0.35791 Eigenvalues --- 0.35947 0.36254 0.36656 0.38224 0.40397 Eigenvalues --- 0.40935 0.41272 0.41607 0.42295 0.42345 Eigenvalues --- 0.43745 0.44169 0.44805 0.45424 0.45844 Eigenvalues --- 0.46139 0.46508 0.47314 0.48324 0.48695 Eigenvalues --- 0.50396 0.51486 0.51865 0.52277 0.53600 Eigenvalues --- 0.53970 0.54477 0.56126 0.56215 0.58833 Eigenvalues --- 0.62617 0.70295 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.23369823D-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= 6.26747645D-04 Quartic linear search produced a step of 0.02181. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57670 0.00000 -0.00000 -0.00000 -0.00000 2.57670 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67048 -0.00000 -0.00000 -0.00000 -0.00001 2.67047 R7 2.56923 -0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49096 -0.00000 0.00000 -0.00000 -0.00000 2.49096 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92388 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96186 0.00000 0.00000 0.00001 0.00001 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63724 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59641 0.00000 -0.00000 0.00000 0.00000 2.59641 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 -0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 -0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 -0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21830 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13913 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93378 0.00000 -0.00000 0.00000 0.00000 1.93379 A16 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A17 1.91925 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92618 -0.00000 -0.00000 -0.00000 -0.00000 1.92618 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82900 0.00000 0.00000 0.00001 0.00001 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 -0.00000 -0.00000 -0.00000 1.95965 A24 1.90226 -0.00000 -0.00000 -0.00001 -0.00001 1.90225 A25 1.96187 -0.00000 -0.00000 -0.00001 -0.00001 1.96186 A26 1.86491 0.00000 0.00000 0.00001 0.00001 1.86492 A27 2.08467 -0.00000 -0.00000 -0.00000 -0.00000 2.08466 A28 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A29 2.07721 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 -0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07108 -0.00000 -0.00000 -0.00000 -0.00000 2.07107 A34 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15443 -0.00000 -0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11495 -0.00000 -0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 -0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 -0.00000 -0.00000 -0.00000 2.22490 A44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 -0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 -0.00000 0.00000 0.00000 2.23252 A52 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18772 -0.00000 -0.00000 0.00000 0.00000 2.18772 A55 2.12303 -0.00000 -0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 0.00000 2.08013 A58 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 -0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 -0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 -0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 -0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 -0.00000 0.00000 -0.00000 2.09499 A67 2.08968 0.00000 -0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 -0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D2 3.08251 -0.00000 0.00000 -0.00000 -0.00000 3.08251 D3 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 -0.00000 -0.00000 0.00000 0.00000 3.11873 D5 -2.88743 0.00000 -0.00000 0.00000 0.00000 -2.88743 D6 -0.83159 -0.00000 -0.00000 -0.00000 -0.00000 -0.83159 D7 1.26132 0.00000 0.00000 0.00001 0.00001 1.26133 D8 0.00436 -0.00000 0.00000 -0.00001 -0.00001 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 -0.00000 0.00001 0.00001 -0.01284 D11 3.12766 0.00000 0.00000 0.00001 0.00001 3.12767 D12 -0.01349 0.00000 -0.00000 0.00000 0.00000 -0.01349 D13 -3.01431 0.00000 0.00000 0.00002 0.00002 -3.01429 D14 0.00565 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00001 -0.00001 0.01749 D17 -3.12308 -0.00000 0.00000 -0.00001 -0.00001 -3.12308 D18 3.00293 -0.00000 0.00000 -0.00003 -0.00003 3.00291 D19 -0.13764 -0.00000 -0.00000 -0.00003 -0.00003 -0.13766 D20 1.73140 -0.00000 -0.00000 -0.00001 -0.00001 1.73139 D21 -0.37647 -0.00000 -0.00000 -0.00001 -0.00001 -0.37648 D22 -2.46580 -0.00000 -0.00000 -0.00001 -0.00001 -2.46582 D23 -1.23937 -0.00000 0.00000 0.00001 0.00001 -1.23936 D24 2.93594 0.00000 0.00000 0.00001 0.00001 2.93595 D25 0.84661 0.00000 0.00000 0.00001 0.00001 0.84662 D26 0.01220 -0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07837 0.00000 0.00000 0.00000 0.00000 -3.07837 D28 -0.01441 -0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 -0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 -0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94281 -0.00000 -0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 -0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 -0.00000 0.00000 0.00000 1.20104 D35 -0.86304 0.00000 -0.00000 0.00000 -0.00000 -0.86304 D36 -0.89741 0.00000 -0.00000 0.00000 0.00000 -0.89740 D37 -2.98352 0.00000 0.00000 0.00000 0.00000 -2.98352 D38 1.23558 -0.00000 -0.00000 0.00000 0.00000 1.23558 D39 -0.09129 -0.00000 -0.00000 -0.00001 -0.00001 -0.09131 D40 -3.11739 -0.00000 -0.00000 -0.00001 -0.00001 -3.11740 D41 1.91993 0.00000 -0.00000 -0.00001 -0.00001 1.91992 D42 -1.10617 0.00000 -0.00000 -0.00000 -0.00000 -1.10617 D43 -2.23920 -0.00000 -0.00000 -0.00002 -0.00002 -2.23922 D44 1.01788 -0.00000 -0.00000 -0.00001 -0.00001 1.01787 D45 0.12735 0.00000 0.00000 0.00001 0.00001 0.12736 D46 -3.00618 0.00000 0.00000 0.00000 0.00000 -3.00618 D47 -1.92980 -0.00000 0.00000 0.00000 0.00001 -1.92980 D48 1.21984 -0.00000 0.00000 0.00000 0.00000 1.21985 D49 2.26741 0.00000 0.00000 0.00001 0.00001 2.26742 D50 -0.86613 0.00000 0.00000 0.00001 0.00001 -0.86612 D51 -3.05610 0.00000 -0.00000 0.00001 0.00000 -3.05610 D52 0.00393 -0.00000 -0.00000 0.00000 0.00000 0.00393 D53 -0.02745 0.00000 -0.00000 0.00000 0.00000 -0.02745 D54 3.03258 -0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02810 -0.00000 -0.00000 -0.00000 -0.00000 0.02810 D56 3.10840 -0.00000 0.00000 -0.00001 -0.00001 3.10839 D57 -2.99848 0.00000 -0.00000 0.00000 0.00000 -2.99848 D58 0.08182 -0.00000 0.00000 -0.00000 -0.00000 0.08181 D59 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14045 D60 -0.06271 0.00000 0.00000 0.00001 0.00001 -0.06271 D61 0.07757 0.00000 -0.00000 0.00000 0.00000 0.07757 D62 -3.12559 0.00000 0.00000 0.00001 0.00001 -3.12558 D63 -3.10710 -0.00000 -0.00000 -0.00000 -0.00000 -3.10711 D64 0.10059 -0.00000 -0.00000 -0.00001 -0.00001 0.10058 D65 0.09677 -0.00000 -0.00000 -0.00001 -0.00001 0.09676 D66 -2.97873 -0.00000 -0.00000 -0.00002 -0.00002 -2.97874 D67 -0.04156 0.00000 0.00000 0.00001 0.00001 -0.04156 D68 3.03076 0.00000 0.00000 0.00001 0.00001 3.03078 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 0.00000 -0.04712 D71 0.07610 0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 -0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 0.00000 0.01017 D75 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 -0.00000 0.00000 0.00000 3.13335 D77 -3.10918 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 -0.00000 0.00000 -0.00002 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3.13348 D98 -0.00551 0.00000 -0.00000 0.00000 0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.022308D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190916 5.320771 7.767729 2 9 0 -0.083911 7.408572 1.301522 3 9 0 3.023867 10.139010 4.855546 4 8 0 2.705966 5.902429 5.080485 5 1 0 1.753046 5.744085 5.047666 6 7 0 4.790355 6.209184 1.518891 7 7 0 4.790080 8.214311 2.570594 8 7 0 4.681803 7.206356 3.464320 9 7 0 1.891378 7.702487 8.786321 10 7 0 -0.112526 9.178062 15.967667 11 6 0 4.855809 7.563863 1.423982 12 6 0 4.670897 6.022929 2.818343 13 6 0 4.425390 7.483157 4.851287 14 6 0 2.925435 7.294819 5.180925 15 6 0 2.069775 8.089601 4.135573 16 6 0 1.313772 7.389134 3.191982 17 6 0 0.638603 8.094472 2.203791 18 6 0 0.638823 9.495144 2.177085 19 6 0 1.427152 10.145317 3.095554 20 6 0 2.153028 9.479371 4.039619 21 6 0 2.572305 7.821409 6.510673 22 6 0 2.210290 7.097092 7.635760 23 6 0 1.754870 5.480944 9.399405 24 6 0 1.646973 6.822425 9.771876 25 6 0 1.277026 7.306405 11.109492 26 6 0 1.215182 6.443636 12.212606 27 6 0 0.857536 6.921032 13.464269 28 6 0 0.557662 8.280383 13.629476 29 6 0 0.622611 9.153173 12.534077 30 6 0 0.980728 8.665590 11.286982 31 6 0 0.188190 8.776336 14.918922 32 1 0 4.962258 8.086627 0.483635 33 1 0 4.574593 5.079727 3.334946 34 1 0 1.295432 6.306343 3.159642 35 1 0 -0.023256 10.010593 1.482617 36 1 0 2.585250 8.898019 6.640204 37 1 0 1.578051 4.605293 10.009640 38 1 0 1.460527 5.391804 12.104678 39 1 0 0.812857 6.251905 14.317312 40 1 0 0.390711 10.204700 12.668830 41 1 0 1.034961 9.330077 10.431272 42 1 0 4.729566 8.509734 5.044895 43 1 0 5.001019 6.799680 5.480906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165584 0.000000 3 F 5.691226 5.453867 0.000000 4 O 2.797300 4.932792 4.254442 0.000000 5 H 2.787412 4.492051 4.579002 0.966544 0.000000 6 N 6.826005 5.024365 5.449521 4.138082 4.679083 7 N 6.491413 5.100543 3.470588 3.998484 4.632653 8 N 5.317827 5.237424 3.644822 2.866381 3.636322 9 N 2.607647 7.746635 4.761320 4.199640 4.222796 10 N 9.350054 14.772532 11.586181 11.713428 11.598231 11 C 7.237144 4.943678 4.665087 4.555458 5.105861 12 C 5.580301 5.179667 4.879040 2.998792 3.682592 13 C 4.263148 5.739354 3.002973 2.346838 3.194426 14 C 3.335857 4.911097 2.864434 1.413154 1.948597 15 C 4.568769 3.624088 2.372495 2.466032 2.536469 16 C 5.097545 2.351114 3.640561 2.777578 2.518474 17 C 6.407847 1.344088 4.111134 4.165862 3.854079 18 C 7.147705 2.375444 3.643783 5.060673 4.853058 19 C 6.759349 3.604391 2.376365 4.855658 4.825743 20 C 5.585176 4.097472 1.363533 3.766119 3.889538 21 C 2.824684 5.861841 2.883510 2.397037 2.669616 22 C 1.781322 6.744105 4.200567 2.863974 2.955999 23 C 1.696513 8.524821 6.629826 4.442444 4.359688 24 C 2.562702 8.665242 6.088175 4.896632 4.846878 25 C 3.993159 9.902468 7.084275 6.353105 6.277991 26 C 4.687197 11.030435 8.429322 7.306333 7.219074 27 C 6.065418 12.208867 9.442377 8.645350 8.545545 28 C 6.766601 12.375383 9.301532 9.129903 9.028245 29 C 6.313870 11.389166 8.105414 8.394268 8.303379 30 C 5.003750 10.120423 6.907152 7.009431 6.932585 31 C 8.190934 13.688623 10.543694 10.554307 10.444377 32 H 8.269724 5.156793 5.204157 5.567100 6.051192 33 H 5.038808 5.591064 5.505754 2.686170 3.366884 34 H 4.796636 2.563222 4.533533 2.417104 2.022420 35 H 8.148596 2.609020 4.547317 6.104942 5.836773 36 H 3.771408 6.151780 2.217532 3.379475 3.629881 37 H 2.431805 9.297947 7.699162 5.220280 5.093982 38 H 4.398594 11.097784 8.805107 7.152002 7.071851 39 H 6.757446 13.097818 10.465331 9.435304 9.331032 40 H 7.149426 11.715771 8.245315 9.025127 8.935053 41 H 4.950276 9.396616 5.974850 6.570537 6.508318 42 H 4.901843 6.196366 2.366390 3.300646 4.063064 43 H 3.913236 6.610182 3.930818 2.496530 3.442572 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188796 1.351460 0.000000 9 N 7.965523 6.877477 6.029619 0.000000 10 N 15.544118 14.298458 13.535394 7.600308 0.000000 11 C 1.359575 1.319895 2.078718 7.937953 15.453439 12 C 1.318157 2.208561 1.348297 6.794365 14.343664 13 C 3.586233 2.422632 1.437373 4.685490 12.125976 14 C 4.250532 3.337093 2.457516 3.772843 11.363521 15 C 4.217173 3.140823 2.837850 4.670239 12.080795 16 C 4.034618 3.626534 3.383963 5.632800 12.978933 17 C 4.610905 4.169372 4.327257 6.712137 13.826880 18 C 5.335351 4.362146 4.820914 6.961645 13.814673 19 C 5.412037 3.913266 4.400709 6.210294 12.999902 20 C 4.899356 3.272989 3.448517 5.075131 12.145033 21 C 5.695341 4.538405 3.756134 2.378313 9.923888 22 C 6.697851 5.793048 4.849869 1.338655 8.896436 23 C 8.476262 7.957164 6.838802 2.308627 7.765173 24 C 8.852609 7.979657 7.010197 1.343712 6.858038 25 C 10.272634 9.277857 8.369658 2.435454 5.388489 26 C 11.277960 10.434730 9.440959 3.712328 4.831187 27 C 12.596263 11.653739 10.710061 4.854143 3.507450 28 C 12.995069 11.841309 11.022362 5.056571 2.592704 29 C 12.139666 10.840676 10.125593 4.214254 3.511493 30 C 10.768602 9.523142 8.776182 2.830223 4.833905 31 C 14.398994 13.189939 12.404246 6.454673 1.162617 32 H 2.150836 2.097939 3.120580 8.860726 16.330949 33 H 2.149485 3.233618 2.133256 6.617855 14.083716 34 H 3.862122 4.024907 3.517152 5.827854 13.201311 35 H 6.133748 5.251525 5.824815 7.895395 14.509229 36 H 6.190329 4.678724 4.164552 2.552758 9.713804 37 H 9.218687 8.870262 7.696753 3.344741 7.698464 38 H 11.127207 10.485762 9.398138 4.066495 5.633199 39 H 13.402309 12.556063 11.561451 5.818871 3.484595 40 H 12.634958 11.193322 10.588982 4.856640 3.491354 41 H 10.162357 8.782717 8.145433 2.467462 5.656103 42 H 4.210574 2.492610 2.049218 4.765000 11.966598 43 H 4.011313 3.242776 2.081803 4.627169 11.907023 11 12 13 14 15 11 C 0.000000 12 C 2.086364 0.000000 13 C 3.455169 2.515034 0.000000 14 C 4.232417 3.200958 1.547254 0.000000 15 C 3.923151 3.573802 2.535535 1.567352 0.000000 16 C 3.962623 3.643681 3.527647 2.561688 1.397339 17 C 4.321398 4.574752 4.660761 3.838277 2.404176 18 C 4.698935 5.359581 5.053468 4.369563 2.803365 19 C 4.605839 5.252886 4.377114 3.836530 2.391773 20 C 4.220872 4.447265 3.131662 2.582917 1.395564 21 C 5.581680 4.612149 2.510359 1.473170 2.442450 22 C 6.767779 5.515063 3.578967 2.564516 3.640896 23 C 8.806915 7.218541 5.641446 4.738770 5.883212 24 C 8.974057 7.624626 5.689321 4.788993 5.792443 25 C 10.328751 9.050349 7.007751 6.153479 7.062393 26 C 11.441307 10.018540 8.097843 7.286564 8.287218 27 C 12.703068 11.343899 9.339648 8.545742 9.479432 28 C 12.959998 11.785389 9.625565 8.829252 9.615460 29 C 11.995003 10.981008 8.733576 7.926243 8.588383 30 C 10.654053 9.608270 7.394729 6.553231 7.256751 31 C 14.330743 13.194693 10.999249 10.223307 10.967798 32 H 1.081141 3.129633 4.441710 5.180747 4.658661 33 H 3.146712 1.079715 2.845703 3.321746 3.996806 34 H 4.155738 3.404492 3.747424 2.778414 2.175330 35 H 5.458498 6.302436 6.125873 5.454144 3.887051 36 H 5.843320 5.217536 2.930559 2.194418 2.681870 37 H 9.654551 7.955510 6.557290 5.689067 6.847397 38 H 11.415912 9.845852 8.110231 7.328422 8.435396 39 H 13.575885 12.131083 10.206469 9.435264 10.422320 40 H 12.383769 11.525593 9.208660 8.423833 8.950384 41 H 9.942318 9.061675 6.785452 5.939892 6.499650 42 H 3.744546 3.338439 1.088057 2.179314 2.842158 43 H 4.130823 2.793128 1.093119 2.154808 3.473615 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433279 1.400927 0.000000 19 C 2.760199 2.371290 1.373963 0.000000 20 C 2.406642 2.753487 2.400437 1.364419 0.000000 21 C 3.575539 4.728953 5.031871 4.286603 3.005119 22 C 4.542708 5.742060 6.165817 5.524351 4.314019 23 C 6.509059 7.736500 8.337941 7.848714 6.698750 24 C 6.612653 7.740208 8.114224 7.460778 6.338314 25 C 7.918027 8.963266 9.218773 8.503244 7.447971 26 C 9.070576 10.160417 10.505026 9.842155 8.768863 27 C 10.293063 11.323571 11.579050 10.873395 9.851265 28 C 10.502728 11.427483 11.516921 10.733009 9.795311 29 C 9.532275 10.384407 10.362648 9.524565 8.637383 30 C 8.201785 9.107557 9.153976 8.335969 7.386528 31 C 11.862225 12.741364 12.770049 11.966669 11.077639 32 H 4.597074 4.653278 4.852194 4.853587 4.740943 33 H 3.998344 5.085294 6.027175 5.968576 5.071234 34 H 1.083430 2.131310 3.400736 3.841768 3.402637 35 H 3.403178 2.151667 1.089184 2.173338 3.399510 36 H 3.972860 4.910894 4.905565 3.932109 2.699597 37 H 7.368858 8.601640 9.281255 8.861107 7.728414 38 H 9.134933 10.295995 10.773564 10.186329 9.068237 39 H 11.194514 12.254093 12.567179 11.893858 10.855577 40 H 9.929254 10.678556 10.518637 9.629400 8.837146 41 H 7.500154 8.329181 8.265336 7.391291 6.490423 42 H 4.044339 4.998029 5.092106 4.169053 2.930755 43 H 4.379773 5.607731 6.099960 5.445707 4.167626 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806672 2.435115 0.000000 24 C 3.534070 2.226153 1.396405 0.000000 25 C 4.805426 3.603000 2.546574 1.469801 0.000000 26 C 6.020970 4.729140 3.021943 2.507407 1.401804 27 C 7.218283 5.986022 4.404790 3.777129 2.422696 28 C 7.412610 6.328980 5.211877 4.265363 2.795789 29 C 6.469644 5.544520 4.959178 3.756522 2.422448 30 C 5.104791 4.159739 3.782091 2.477234 1.402384 31 C 8.791732 7.742945 6.616582 5.695428 4.225875 32 H 6.489022 7.726927 9.826896 9.942874 11.273799 33 H 4.648787 5.306288 6.699961 7.282995 8.733591 34 H 3.892974 4.636581 6.310865 6.641653 8.012527 35 H 6.067191 7.165081 9.292738 9.036918 10.083654 36 H 1.084451 2.091665 4.469801 3.872444 4.921303 37 H 4.855379 3.499156 1.081857 2.230909 2.931944 38 H 6.199348 4.841629 2.722698 2.742882 2.165586 39 H 8.154913 6.878247 5.066317 4.656418 3.408449 40 H 6.954302 6.188690 5.904569 4.627129 3.408402 41 H 4.473321 3.765967 4.049549 2.664148 2.147983 42 H 2.697419 3.880063 6.081459 5.890140 7.081481 43 H 2.828958 3.538363 5.256537 5.446335 6.768004 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401804 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411357 1.386084 0.000000 31 C 3.717573 2.450754 1.430088 2.453205 3.719055 32 H 12.422108 13.663975 13.865466 12.852362 11.528230 33 H 9.589512 10.945780 11.504663 10.809030 9.434467 34 H 9.054361 10.332228 10.679820 9.820243 8.468693 35 H 11.374954 12.404884 12.283210 11.103471 9.946989 36 H 6.241214 7.311726 7.303595 6.217298 4.921490 37 H 2.892099 4.220930 5.258392 5.288559 4.298187 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150926 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245953 9.402258 9.547377 8.565567 7.282975 43 H 7.731437 8.995402 9.398675 8.628824 7.304442 31 32 33 34 35 31 C 0.000000 32 H 15.219887 0.000000 33 H 12.926483 4.161936 0.000000 34 H 12.066795 4.876068 3.505455 0.000000 35 H 13.494532 5.436447 6.991765 4.274672 0.000000 36 H 8.619622 6.649201 5.427851 4.527110 5.885815 37 H 6.590172 10.691928 7.331841 7.063704 10.222112 38 H 4.581907 12.432732 9.311444 8.993181 11.677456 39 H 2.669250 14.558652 11.667777 11.168233 13.399858 40 H 2.672855 13.185760 11.440787 10.316994 11.195553 41 H 4.600289 10.766862 8.997351 7.879558 9.036667 42 H 10.871596 4.586748 3.835739 4.494707 6.126313 43 H 10.777135 5.160471 2.783024 4.400343 7.179109 36 37 38 39 40 36 H 0.000000 37 H 5.549328 0.000000 38 H 6.589311 2.240891 0.000000 39 H 8.311515 4.674707 2.460691 0.000000 40 H 6.547347 6.311452 4.962534 4.303520 0.000000 41 H 4.118528 4.774548 4.300162 4.962437 2.487305 42 H 2.700716 7.058711 8.381446 10.315818 8.934369 43 H 3.403371 6.086170 7.641436 9.794019 9.193223 41 42 43 41 H 0.000000 42 H 6.583018 0.000000 43 H 6.829250 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410343 0.0578759 0.0550336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7156034692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6706373790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000005 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2404 1952. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3362 2664. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000871 -0.000000349 -0.000000258 2 9 -0.000000453 -0.000000349 0.000000591 3 9 -0.000000175 0.000000563 0.000000686 4 8 -0.000000790 0.000000116 0.000000213 5 1 0.000001143 0.000000179 -0.000000102 6 7 -0.000000650 0.000000280 0.000000669 7 7 -0.000000703 0.000000676 -0.000000387 8 7 0.000000547 0.000000984 0.000000756 9 7 -0.000000002 -0.000000293 0.000000834 10 7 0.000000342 -0.000000454 0.000000329 11 6 -0.000000307 0.000000238 -0.000000327 12 6 -0.000000178 0.000000171 -0.000001757 13 6 -0.000000019 0.000000992 -0.000000823 14 6 -0.000000916 -0.000001096 0.000000025 15 6 -0.000000246 0.000001749 -0.000000384 16 6 -0.000000111 -0.000000791 0.000000754 17 6 -0.000000786 -0.000000695 -0.000000544 18 6 -0.000001126 -0.000000279 -0.000000295 19 6 -0.000000741 0.000000400 0.000000602 20 6 -0.000001303 -0.000001474 -0.000000796 21 6 0.000000685 0.000001016 -0.000000070 22 6 -0.000000103 -0.000000452 -0.000000816 23 6 0.000000322 -0.000000542 0.000000746 24 6 0.000000878 0.000000491 -0.000000912 25 6 0.000000319 -0.000000620 0.000000350 26 6 0.000000634 -0.000000249 0.000000667 27 6 0.000000976 -0.000001017 -0.000000195 28 6 0.000000097 0.000000130 0.000000801 29 6 0.000000344 -0.000000428 -0.000000461 30 6 -0.000000009 0.000000579 0.000000454 31 6 0.000000939 -0.000000649 -0.000000315 32 1 -0.000000722 0.000000561 0.000000048 33 1 0.000000447 0.000000641 -0.000000588 34 1 -0.000000009 -0.000000089 0.000000036 35 1 -0.000000797 -0.000000321 0.000000194 36 1 -0.000000404 0.000000056 0.000000193 37 1 0.000000937 0.000000252 -0.000000135 38 1 0.000000879 0.000000105 0.000000116 39 1 0.000000976 -0.000000225 0.000000025 40 1 0.000000003 -0.000000440 0.000000131 41 1 -0.000000049 -0.000000383 0.000000314 42 1 -0.000000642 0.000000344 -0.000000050 43 1 -0.000000098 0.000000672 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001111 RMS 0.000000247 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -1.07D-10 DEPred=-1.02D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.05D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00068 0.00247 0.00544 0.00624 0.00968 Eigenvalues --- 0.01297 0.01392 0.01555 0.01587 0.01792 Eigenvalues --- 0.01832 0.01850 0.01998 0.02019 0.02058 Eigenvalues --- 0.02062 0.02123 0.02129 0.02158 0.02165 Eigenvalues --- 0.02167 0.02191 0.02195 0.02200 0.02202 Eigenvalues --- 0.02223 0.02315 0.02354 0.02458 0.02476 Eigenvalues --- 0.02499 0.03441 0.04684 0.05279 0.05471 Eigenvalues --- 0.05745 0.06331 0.06473 0.07155 0.07557 Eigenvalues --- 0.08165 0.08247 0.09347 0.12646 0.14147 Eigenvalues --- 0.15437 0.15818 0.15896 0.15941 0.15984 Eigenvalues --- 0.16002 0.16008 0.16031 0.16060 0.16198 Eigenvalues --- 0.16299 0.16605 0.19652 0.22049 0.22193 Eigenvalues --- 0.22918 0.23203 0.23403 0.23600 0.23783 Eigenvalues --- 0.24024 0.24488 0.24895 0.24935 0.24985 Eigenvalues --- 0.25092 0.25190 0.25755 0.25908 0.26786 Eigenvalues --- 0.27304 0.31024 0.33209 0.34123 0.34450 Eigenvalues --- 0.34649 0.34905 0.35048 0.35270 0.35290 Eigenvalues --- 0.35316 0.35384 0.35486 0.35524 0.35790 Eigenvalues --- 0.35953 0.36293 0.36760 0.37791 0.40434 Eigenvalues --- 0.40911 0.41148 0.41610 0.42313 0.42344 Eigenvalues --- 0.43813 0.44323 0.44805 0.45417 0.45900 Eigenvalues --- 0.46116 0.46512 0.47274 0.48299 0.48664 Eigenvalues --- 0.49492 0.51333 0.52036 0.52265 0.53633 Eigenvalues --- 0.54068 0.54491 0.56073 0.56198 0.60113 Eigenvalues --- 0.66212 0.68195 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.28949078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.79112341D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57670 0.00000 0.00000 0.00000 0.00000 2.57670 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49096 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59641 0.00000 0.00000 0.00000 0.00000 2.59641 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86492 0.00000 0.00000 0.00001 0.00001 1.86492 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22490 A44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00368 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08251 -0.00000 0.00000 -0.00001 -0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11873 -0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88743 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26133 0.00000 0.00000 -0.00000 -0.00000 1.26133 D8 0.00435 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0.00000 0.00000 0.00000 0.01220 D27 -3.07837 0.00000 0.00000 0.00001 0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86304 0.00000 0.00000 -0.00000 -0.00000 -0.86304 D36 -0.89740 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98352 -0.00000 0.00000 -0.00000 -0.00000 -2.98352 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23558 D39 -0.09131 -0.00000 0.00000 -0.00000 -0.00000 -0.09131 D40 -3.11740 -0.00000 0.00000 -0.00000 -0.00000 -3.11740 D41 1.91992 0.00000 0.00000 -0.00000 -0.00000 1.91992 D42 -1.10617 0.00000 0.00000 -0.00000 -0.00000 -1.10617 D43 -2.23922 -0.00000 0.00000 -0.00001 -0.00001 -2.23923 D44 1.01787 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-3.12558 D63 -3.10711 -0.00000 0.00000 -0.00001 -0.00001 -3.10711 D64 0.10058 -0.00000 0.00000 -0.00001 -0.00001 0.10057 D65 0.09676 -0.00000 0.00000 -0.00001 -0.00001 0.09675 D66 -2.97874 -0.00000 0.00000 -0.00001 -0.00001 -2.97875 D67 -0.04156 0.00000 0.00000 0.00001 0.00001 -0.04155 D68 3.03078 0.00000 0.00000 0.00001 0.00001 3.03078 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07610 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01017 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96716 0.00000 0.00000 0.00006 0.00006 -2.96710 D80 0.17254 0.00000 0.00000 0.00006 0.00006 0.17260 D81 0.19360 0.00000 0.00000 0.00006 0.00006 0.19366 D82 -2.94989 0.00000 0.00000 0.00006 0.00006 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.308049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320774 7.767729 2 9 0 -0.083883 7.408606 1.301487 3 9 0 3.023873 10.139014 4.855555 4 8 0 2.705931 5.902435 5.080484 5 1 0 1.753009 5.744103 5.047665 6 7 0 4.790335 6.209161 1.518903 7 7 0 4.790081 8.214289 2.570603 8 7 0 4.681795 7.206336 3.464331 9 7 0 1.891370 7.702491 8.786322 10 7 0 -0.112524 9.178044 15.967678 11 6 0 4.855804 7.563838 1.423992 12 6 0 4.670876 6.022908 2.818355 13 6 0 4.425375 7.483143 4.851295 14 6 0 2.925416 7.294821 5.180924 15 6 0 2.069775 8.089613 4.135564 16 6 0 1.313777 7.389154 3.191965 17 6 0 0.638629 8.094498 2.203764 18 6 0 0.638867 9.495170 2.177054 19 6 0 1.427188 10.145336 3.095536 20 6 0 2.153043 9.479382 4.039611 21 6 0 2.572290 7.821414 6.510673 22 6 0 2.210277 7.097096 7.635760 23 6 0 1.754868 5.480948 9.399408 24 6 0 1.646973 6.822429 9.771878 25 6 0 1.277030 7.306406 11.109497 26 6 0 1.215262 6.443648 12.212624 27 6 0 0.857617 6.921039 13.464288 28 6 0 0.557667 8.280375 13.629484 29 6 0 0.622541 9.153155 12.534073 30 6 0 0.980659 8.665578 11.286977 31 6 0 0.188194 8.776323 14.918932 32 1 0 4.962258 8.086600 0.483645 33 1 0 4.574565 5.079707 3.334957 34 1 0 1.295427 6.306362 3.159625 35 1 0 -0.023191 10.010627 1.482572 36 1 0 2.585238 8.898023 6.640205 37 1 0 1.578048 4.605299 10.009645 38 1 0 1.460672 5.391830 12.104702 39 1 0 0.812999 6.251921 14.317341 40 1 0 0.390582 10.204670 12.668818 41 1 0 1.034834 9.330057 10.431257 42 1 0 4.729558 8.509718 5.044904 43 1 0 5.000993 6.799661 5.480919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165611 0.000000 3 F 5.691223 5.453868 0.000000 4 O 2.797297 4.932791 4.254442 0.000000 5 H 2.787420 4.492058 4.579000 0.966544 0.000000 6 N 6.825988 5.024335 5.449530 4.138077 4.679081 7 N 6.491400 5.100520 3.470599 3.998481 4.632652 8 N 5.317812 5.237413 3.644833 2.866383 3.636326 9 N 2.607648 7.746661 4.761317 4.199637 4.222794 10 N 9.350051 14.772572 11.586186 11.713424 11.598226 11 C 7.237129 4.943644 4.665097 4.555453 5.105857 12 C 5.580284 5.179650 4.879050 2.998791 3.682595 13 C 4.263132 5.739347 3.002978 2.346839 3.194427 14 C 3.335855 4.911096 2.864435 1.413153 1.948595 15 C 4.568781 3.624087 2.372495 2.466033 2.536471 16 C 5.097564 2.351114 3.640562 2.777576 2.518479 17 C 6.407871 1.344089 4.111135 4.165861 3.854085 18 C 7.147730 2.375444 3.643784 5.060672 4.853063 19 C 6.759367 3.604392 2.376365 4.855658 4.825746 20 C 5.585187 4.097472 1.363533 3.766119 3.889538 21 C 2.824685 5.861850 2.883507 2.397036 2.669613 22 C 1.781322 6.744125 4.200564 2.863970 2.955997 23 C 1.696514 8.524857 6.629823 4.442441 4.359693 24 C 2.562702 8.665275 6.088171 4.896628 4.846878 25 C 3.993158 9.902504 7.084272 6.353102 6.277990 26 C 4.687196 11.030495 8.429309 7.306328 7.219084 27 C 6.065417 12.208926 9.442368 8.645345 8.545552 28 C 6.766599 12.375422 9.301534 9.129898 9.028241 29 C 6.313868 11.389182 8.105427 8.394265 8.303366 30 C 5.003749 10.120436 6.907164 7.009428 6.932572 31 C 8.190932 13.688663 10.543698 10.554302 10.444373 32 H 8.269709 5.156751 5.204166 5.567093 6.051186 33 H 5.038792 5.591056 5.505765 2.686175 3.366893 34 H 4.796654 2.563223 4.533533 2.417101 2.022427 35 H 8.148627 2.609020 4.547318 6.104942 5.836780 36 H 3.771408 6.151787 2.217529 3.379474 3.629876 37 H 2.431806 9.297987 7.699159 5.220279 5.093990 38 H 4.398593 11.097860 8.805082 7.151995 7.071869 39 H 6.757445 13.097892 10.465316 9.435299 9.331045 40 H 7.149424 11.715771 8.245338 9.025125 8.935034 41 H 4.950275 9.396606 5.974875 6.570535 6.508295 42 H 4.901827 6.196357 2.366394 3.300646 4.063063 43 H 3.913210 6.610176 3.930821 2.496532 3.442574 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965515 6.877473 6.029613 0.000000 10 N 15.544111 14.298460 13.535391 7.600310 0.000000 11 C 1.359575 1.319895 2.078718 7.937947 15.453438 12 C 1.318156 2.208561 1.348297 6.794357 14.343657 13 C 3.586232 2.422631 1.437373 4.685482 12.125972 14 C 4.250528 3.337091 2.457517 3.772843 11.363523 15 C 4.217163 3.140814 2.837848 4.670251 12.080812 16 C 4.034597 3.626517 3.383955 5.632817 12.978956 17 C 4.610878 4.169350 4.327246 6.712161 13.826917 18 C 5.335327 4.362123 4.820904 6.961673 13.814719 19 C 5.412025 3.913253 4.400705 6.210315 12.999939 20 C 4.899350 3.272982 3.448517 5.075143 12.145055 21 C 5.695337 4.538403 3.756133 2.378313 9.923891 22 C 6.697841 5.793041 4.849862 1.338656 8.896438 23 C 8.476245 7.957151 6.838787 2.308627 7.765168 24 C 8.852595 7.979647 7.010185 1.343711 6.858038 25 C 10.272622 9.277850 8.369648 2.435454 5.388488 26 C 11.277934 10.434705 9.440931 3.712324 4.831187 27 C 12.596241 11.653718 10.710036 4.854140 3.507450 28 C 12.995060 11.841307 11.022356 5.056573 2.592704 29 C 12.139670 10.840691 10.125605 4.214260 3.511493 30 C 10.768606 9.523157 8.776194 2.830230 4.833905 31 C 14.398987 13.189939 12.404241 6.454675 1.162617 32 H 2.150836 2.097938 3.120579 8.860720 16.330951 33 H 2.149483 3.233619 2.133258 6.617848 14.083707 34 H 3.862098 4.024890 3.517142 5.827869 13.201330 35 H 6.133718 5.251497 5.824801 7.895430 14.509289 36 H 6.190329 4.678727 4.164557 2.552757 9.713808 37 H 9.218669 8.870249 7.696738 3.344740 7.698453 38 H 11.127167 10.485718 9.398089 4.066485 5.633200 39 H 13.402278 12.556031 11.561415 5.818866 3.484595 40 H 12.634972 11.193353 10.589008 4.856648 3.491354 41 H 10.162374 8.782750 8.145463 2.467475 5.656102 42 H 4.210576 2.492611 2.049219 4.764991 11.966595 43 H 4.011314 3.242776 2.081802 4.627153 11.907009 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455168 2.515035 0.000000 14 C 4.232412 3.200957 1.547255 0.000000 15 C 3.923139 3.573798 2.535533 1.567352 0.000000 16 C 3.962600 3.643669 3.527641 2.561687 1.397339 17 C 4.321367 4.574737 4.660754 3.838276 2.404175 18 C 4.698905 5.359567 5.053460 4.369563 2.803364 19 C 4.605823 5.252880 4.377110 3.836531 2.391772 20 C 4.220863 4.447264 3.131660 2.582917 1.395563 21 C 5.581676 4.612147 2.510357 1.473170 2.442457 22 C 6.767771 5.515054 3.578958 2.564515 3.640907 23 C 8.806901 7.218524 5.641430 4.738768 5.883227 24 C 8.974045 7.624612 5.689306 4.788990 5.792457 25 C 10.328742 9.050337 7.007740 6.153478 7.062408 26 C 11.441283 10.018512 8.097811 7.286557 8.287236 27 C 12.703048 11.343874 9.339621 8.545737 9.479451 28 C 12.959994 11.785379 9.625558 8.829253 9.615476 29 C 11.995013 10.981012 8.733589 7.926249 8.588396 30 C 10.654062 9.608275 7.394743 6.553238 7.256763 31 C 14.330740 13.194685 10.999243 10.223308 10.967814 32 H 1.081141 3.129632 4.441708 5.180741 4.658646 33 H 3.146711 1.079714 2.845706 3.321749 3.996809 34 H 4.155713 3.404477 3.747417 2.778411 2.175329 35 H 5.458461 6.302418 6.125864 5.454145 3.887051 36 H 5.843321 5.217539 2.930562 2.194420 2.681875 37 H 9.654536 7.955492 6.557274 5.689066 6.847413 38 H 11.415871 9.845807 8.110177 7.328407 8.435413 39 H 13.575855 12.131049 10.206430 9.435256 10.422340 40 H 12.383792 11.525609 9.208688 8.423844 8.950395 41 H 9.942342 9.061695 6.785487 5.939905 6.499658 42 H 3.744547 3.338441 1.088057 2.179313 2.842153 43 H 4.130824 2.793129 1.093119 2.154808 3.473614 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433280 1.400926 0.000000 19 C 2.760200 2.371291 1.373963 0.000000 20 C 2.406642 2.753487 2.400437 1.364419 0.000000 21 C 3.575546 4.728963 5.031882 4.286611 3.005124 22 C 4.542722 5.742079 6.165838 5.524367 4.314029 23 C 6.509083 7.736532 8.337975 7.848739 6.698764 24 C 6.612674 7.740238 8.114258 7.460802 6.338327 25 C 7.918050 8.963299 9.218811 8.503273 7.447987 26 C 9.070610 10.160467 10.505078 9.842190 8.768879 27 C 10.293097 11.323620 11.579104 10.873432 9.851283 28 C 10.502751 11.427519 11.516964 10.733043 9.795331 29 C 9.532287 10.384426 10.362677 9.524592 8.637403 30 C 8.201795 9.107572 9.154001 8.335993 7.386546 31 C 11.862249 12.741401 12.770094 11.966704 11.077660 32 H 4.597047 4.653240 4.852156 4.853565 4.740931 33 H 3.998340 5.085288 6.027169 5.968577 5.071237 34 H 1.083430 2.131310 3.400737 3.841769 3.402637 35 H 3.403179 2.151667 1.089184 2.173338 3.399510 36 H 3.972866 4.910902 4.905575 3.932118 2.699603 37 H 7.368884 8.601674 9.281292 8.861133 7.728428 38 H 9.134975 10.296055 10.773623 10.186364 9.068249 39 H 11.194556 12.254152 12.567241 11.893898 10.855595 40 H 9.929258 10.678563 10.518657 9.629424 8.837167 41 H 7.500151 8.329179 8.265344 7.391307 6.490441 42 H 4.044331 4.998019 5.092096 4.169045 2.930749 43 H 4.379769 5.607724 6.099954 5.445703 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435115 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805425 3.603001 2.546573 1.469801 0.000000 26 C 6.020964 4.729136 3.021944 2.507406 1.401804 27 C 7.218278 5.986019 4.404789 3.777128 2.422696 28 C 7.412612 6.328981 5.211873 4.265362 2.795788 29 C 6.469652 5.544525 4.959172 3.756523 2.422447 30 C 5.104799 4.159745 3.782087 2.477235 1.402384 31 C 8.791734 7.742947 6.616578 5.695428 4.225874 32 H 6.489017 7.726919 9.826883 9.942863 11.273791 33 H 4.648789 5.306281 6.699944 7.282982 8.733579 34 H 3.892979 4.636593 6.310887 6.641672 8.012547 35 H 6.067205 7.165107 9.292781 9.036961 10.083703 36 H 1.084451 2.091665 4.469801 3.872442 4.921303 37 H 4.855380 3.499156 1.081857 2.230908 2.931939 38 H 6.199333 4.841620 2.722702 2.742879 2.165585 39 H 8.154905 6.878243 5.066318 4.656417 3.408449 40 H 6.954315 6.188697 5.904563 4.627130 3.408401 41 H 4.473338 3.765977 4.049543 2.664149 2.147983 42 H 2.697415 3.880053 6.081442 5.890124 7.081469 43 H 2.828952 3.538347 5.256509 5.446311 6.767982 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717573 2.450754 1.430088 2.453205 3.719055 32 H 12.422086 13.663957 13.865463 12.852373 11.528241 33 H 9.589485 10.945755 11.504653 10.809033 9.434471 34 H 9.054395 10.332260 10.679840 9.820249 8.468697 35 H 11.375021 12.404955 12.283267 11.103508 9.947021 36 H 6.241205 7.311720 7.303598 6.217310 4.921503 37 H 2.892103 4.220928 5.258384 5.288546 4.298176 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245916 9.402226 9.547371 8.565585 7.282994 43 H 7.731387 8.995358 9.398658 8.628832 7.304453 31 32 33 34 35 31 C 0.000000 32 H 15.219886 0.000000 33 H 12.926473 4.161934 0.000000 34 H 12.066813 4.876040 3.505449 0.000000 35 H 13.494591 5.436399 6.991756 4.274674 0.000000 36 H 8.619626 6.649201 5.427857 4.527114 5.885828 37 H 6.590162 10.691914 7.331823 7.063729 10.222158 38 H 4.581908 12.432694 9.311400 8.993224 11.677533 39 H 2.669250 14.558625 11.667743 11.168274 13.399940 40 H 2.672855 13.185784 11.440800 10.316991 11.195578 41 H 4.600288 10.766886 8.997369 7.879548 9.036678 42 H 10.871591 4.586749 3.835743 4.494699 6.126301 43 H 10.777120 5.160471 2.783027 4.400338 7.179102 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240909 0.000000 39 H 8.311504 4.674710 2.460692 0.000000 40 H 6.547366 6.311436 4.962534 4.303520 0.000000 41 H 4.118553 4.774534 4.300161 4.962437 2.487305 42 H 2.700718 7.058693 8.381383 10.315773 8.934407 43 H 3.403372 6.086143 7.641359 9.793961 9.193251 41 42 43 41 H 0.000000 42 H 6.583064 0.000000 43 H 6.829287 1.785520 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410361 0.0578759 0.0550335 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7157778047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6708116138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000057 0.000035 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000000375 -0.000000002 2 9 -0.000000333 -0.000000348 0.000000492 3 9 -0.000000216 0.000000433 0.000000412 4 8 -0.000000955 -0.000000220 0.000000087 5 1 0.000001248 0.000000103 -0.000000084 6 7 -0.000000515 0.000000277 0.000000207 7 7 -0.000000515 0.000000414 -0.000000559 8 7 0.000000101 0.000000734 0.000000493 9 7 0.000000154 -0.000000090 0.000000290 10 7 0.000000389 -0.000000412 0.000000403 11 6 -0.000000369 0.000000810 -0.000000440 12 6 -0.000000004 0.000000317 -0.000001027 13 6 -0.000000057 0.000000571 -0.000000512 14 6 -0.000000539 0.000000110 0.000000046 15 6 -0.000000268 0.000000713 -0.000000088 16 6 -0.000000141 -0.000000294 0.000000322 17 6 -0.000000879 -0.000000737 -0.000000285 18 6 -0.000000987 -0.000000073 -0.000000115 19 6 -0.000000714 0.000000013 0.000000268 20 6 -0.000001413 -0.000000806 -0.000000314 21 6 0.000000350 0.000000501 -0.000000308 22 6 0.000000001 -0.000000012 -0.000000460 23 6 0.000000459 -0.000000319 0.000000380 24 6 0.000000576 0.000000170 -0.000000215 25 6 0.000000354 -0.000000469 0.000000225 26 6 0.000000738 -0.000000309 0.000000216 27 6 0.000000789 -0.000000677 0.000000148 28 6 0.000000258 -0.000000079 0.000000612 29 6 0.000000254 -0.000000249 -0.000000152 30 6 0.000000153 0.000000090 0.000000226 31 6 0.000000799 -0.000000655 -0.000000276 32 1 -0.000000722 0.000000573 -0.000000105 33 1 0.000000317 0.000000652 -0.000000350 34 1 -0.000000048 -0.000000089 0.000000098 35 1 -0.000000847 -0.000000457 0.000000267 36 1 -0.000000391 0.000000088 0.000000087 37 1 0.000000929 0.000000041 -0.000000055 38 1 0.000000874 0.000000037 0.000000110 39 1 0.000000964 -0.000000225 0.000000022 40 1 0.000000031 -0.000000468 0.000000144 41 1 -0.000000026 -0.000000313 0.000000216 42 1 -0.000000484 0.000000311 -0.000000181 43 1 -0.000000034 0.000000719 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001056 RMS 0.000000157 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -4.59D-11 DEPred=-3.31D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.33D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00080 0.00261 0.00546 0.00617 0.00920 Eigenvalues --- 0.01192 0.01392 0.01531 0.01585 0.01793 Eigenvalues --- 0.01827 0.01837 0.01964 0.02019 0.02057 Eigenvalues --- 0.02062 0.02123 0.02129 0.02156 0.02165 Eigenvalues --- 0.02168 0.02190 0.02195 0.02199 0.02200 Eigenvalues --- 0.02209 0.02313 0.02350 0.02446 0.02474 Eigenvalues --- 0.02496 0.03397 0.04676 0.05291 0.05549 Eigenvalues --- 0.05741 0.06307 0.06447 0.07166 0.07542 Eigenvalues --- 0.08166 0.08230 0.09303 0.12620 0.14185 Eigenvalues --- 0.15402 0.15831 0.15899 0.15919 0.15986 Eigenvalues --- 0.16004 0.16008 0.16028 0.16067 0.16178 Eigenvalues --- 0.16311 0.16633 0.19666 0.22040 0.22365 Eigenvalues --- 0.22897 0.23209 0.23265 0.23596 0.23722 Eigenvalues --- 0.24008 0.24494 0.24870 0.24951 0.24972 Eigenvalues --- 0.25025 0.25178 0.25786 0.25913 0.26589 Eigenvalues --- 0.27338 0.30950 0.33328 0.34079 0.34432 Eigenvalues --- 0.34651 0.34901 0.35108 0.35277 0.35288 Eigenvalues --- 0.35320 0.35388 0.35512 0.35552 0.35776 Eigenvalues --- 0.35956 0.36365 0.36762 0.37229 0.40402 Eigenvalues --- 0.40886 0.41105 0.41625 0.42331 0.42355 Eigenvalues --- 0.43782 0.44454 0.44809 0.45410 0.45825 Eigenvalues --- 0.46085 0.46521 0.47185 0.47742 0.48409 Eigenvalues --- 0.49248 0.51299 0.52120 0.52250 0.53599 Eigenvalues --- 0.54147 0.54567 0.55738 0.56179 0.60709 Eigenvalues --- 0.63643 0.69590 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.29306077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.97896155D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57670 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59641 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87918 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86492 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11562 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22490 A44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08251 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11873 D5 -2.88743 0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26133 0.00000 0.00000 0.00001 0.00001 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01428 0.00000 0.00000 0.00001 0.00001 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12308 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00290 -0.00000 0.00000 -0.00001 -0.00001 3.00289 D19 -0.13768 -0.00000 0.00000 -0.00001 -0.00001 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37648 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46582 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23936 -0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93596 0.00000 0.00000 0.00001 0.00001 2.93597 D25 0.84662 0.00000 0.00000 0.00001 0.00001 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86304 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98352 -0.00000 0.00000 -0.00000 -0.00000 -2.98352 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23558 D39 -0.09131 -0.00000 0.00000 -0.00001 -0.00001 -0.09132 D40 -3.11740 -0.00000 0.00000 -0.00001 -0.00001 -3.11741 D41 1.91992 0.00000 0.00000 -0.00001 -0.00001 1.91991 D42 -1.10617 -0.00000 0.00000 -0.00001 -0.00001 -1.10618 D43 -2.23923 -0.00000 0.00000 -0.00001 -0.00001 -2.23924 D44 1.01787 -0.00000 0.00000 -0.00001 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-3.10711 -0.00000 0.00000 -0.00000 -0.00000 -3.10711 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10057 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97875 -0.00000 0.00000 -0.00001 -0.00001 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03078 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07610 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07339 0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00008 -0.00008 -2.96718 D80 0.17260 -0.00000 0.00000 -0.00008 -0.00008 0.17252 D81 0.19366 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-0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.252484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190915 5.320773 7.767732 2 9 0 -0.083859 7.408556 1.301470 3 9 0 3.023823 10.139021 4.855559 4 8 0 2.705946 5.902437 5.080490 5 1 0 1.753027 5.744094 5.047661 6 7 0 4.790342 6.209183 1.518908 7 7 0 4.790065 8.214314 2.570603 8 7 0 4.681798 7.206361 3.464334 9 7 0 1.891366 7.702488 8.786324 10 7 0 -0.112502 9.178053 15.967683 11 6 0 4.855792 7.563861 1.423994 12 6 0 4.670892 6.022932 2.818360 13 6 0 4.425371 7.483168 4.851297 14 6 0 2.925414 7.294826 5.180927 15 6 0 2.069765 8.089605 4.135562 16 6 0 1.313786 7.389131 3.191958 17 6 0 0.638634 8.094462 2.203750 18 6 0 0.638851 9.495134 2.177037 19 6 0 1.427152 10.145315 3.095526 20 6 0 2.153010 9.479374 4.039609 21 6 0 2.572284 7.821416 6.510675 22 6 0 2.210277 7.097095 7.635762 23 6 0 1.754875 5.480945 9.399410 24 6 0 1.646972 6.822425 9.771880 25 6 0 1.277029 7.306403 11.109500 26 6 0 1.215173 6.443630 12.212610 27 6 0 0.857534 6.921023 13.464274 28 6 0 0.557676 8.280378 13.629488 29 6 0 0.622636 9.153172 12.534094 30 6 0 0.980747 8.665592 11.286997 31 6 0 0.188211 8.776329 14.918937 32 1 0 4.962234 8.086623 0.483645 33 1 0 4.574599 5.079729 3.334964 34 1 0 1.295456 6.306339 3.159618 35 1 0 -0.023205 10.010580 1.482545 36 1 0 2.585221 8.898026 6.640208 37 1 0 1.578067 4.605294 10.009647 38 1 0 1.460504 5.391795 12.104676 39 1 0 0.812847 6.251893 14.317314 40 1 0 0.390749 10.204701 12.668852 41 1 0 1.034988 9.330082 10.431290 42 1 0 4.729538 8.509748 5.044905 43 1 0 5.000998 6.799697 5.480924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165611 0.000000 3 F 5.691221 5.453868 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787424 4.492053 4.578997 0.966543 0.000000 6 N 6.825987 5.024303 5.449538 4.138075 4.679069 7 N 6.491402 5.100498 3.470609 3.998481 4.632645 8 N 5.317817 5.237400 3.644843 2.866386 3.636323 9 N 2.607647 7.746674 4.761310 4.199635 4.222801 10 N 9.350055 14.772602 11.586168 11.713423 11.598240 11 C 7.237128 4.943611 4.665105 4.555450 5.105846 12 C 5.580286 5.179631 4.879058 2.998793 3.682590 13 C 4.263138 5.739338 3.002984 2.346841 3.194427 14 C 3.335856 4.911094 2.864436 1.413153 1.948595 15 C 4.568781 3.624087 2.372495 2.466033 2.536468 16 C 5.097564 2.351114 3.640562 2.777575 2.518474 17 C 6.407872 1.344088 4.111136 4.165860 3.854080 18 C 7.147731 2.375444 3.643784 5.060671 4.853058 19 C 6.759368 3.604392 2.376366 4.855658 4.825741 20 C 5.585185 4.097472 1.363534 3.766119 3.889534 21 C 2.824686 5.861857 2.883503 2.397035 2.669618 22 C 1.781322 6.744132 4.200560 2.863968 2.956003 23 C 1.696514 8.524862 6.629818 4.442439 4.359699 24 C 2.562702 8.665286 6.088164 4.896627 4.846885 25 C 3.993160 9.902520 7.084264 6.353101 6.277999 26 C 4.687197 11.030483 8.429314 7.306328 7.219081 27 C 6.065418 12.208920 9.442368 8.645345 8.545552 28 C 6.766603 12.375447 9.301520 9.129898 9.028254 29 C 6.313872 11.389234 8.105399 8.394264 8.303389 30 C 5.003753 10.120488 6.907137 7.009427 6.932596 31 C 8.190935 13.688691 10.543681 10.554302 10.444386 32 H 8.269707 5.156711 5.204172 5.567089 6.051173 33 H 5.038797 5.591044 5.505774 2.686181 3.366894 34 H 4.796655 2.563222 4.533533 2.417099 2.022423 35 H 8.148631 2.609021 4.547318 6.104942 5.836776 36 H 3.771409 6.151799 2.217524 3.379474 3.629882 37 H 2.431805 9.297991 7.699154 5.220276 5.093995 38 H 4.398594 11.097822 8.805102 7.151998 7.071856 39 H 6.757446 13.097868 10.465323 9.435299 9.331038 40 H 7.149428 11.715846 8.245298 9.025123 8.935064 41 H 4.950280 9.396686 5.974833 6.570534 6.508330 42 H 4.901832 6.196348 2.366399 3.300646 4.063062 43 H 3.913218 6.610169 3.930826 2.496535 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965511 6.877471 6.029613 0.000000 10 N 15.544104 14.298451 13.535383 7.600309 0.000000 11 C 1.359575 1.319895 2.078718 7.937944 15.453429 12 C 1.318156 2.208561 1.348298 6.794356 14.343651 13 C 3.586232 2.422630 1.437373 4.685481 12.125963 14 C 4.250525 3.337090 2.457519 3.772842 11.363520 15 C 4.217156 3.140808 2.837848 4.670254 12.080815 16 C 4.034577 3.626502 3.383947 5.632826 12.978971 17 C 4.610854 4.169331 4.327236 6.712173 13.826938 18 C 5.335306 4.362106 4.820896 6.961684 13.814738 19 C 5.412015 3.913245 4.400703 6.210321 12.999945 20 C 4.899348 3.272982 3.448521 5.075144 12.145052 21 C 5.695334 4.538401 3.756133 2.378313 9.923887 22 C 6.697838 5.793040 4.849862 1.338656 8.896438 23 C 8.476244 7.957153 6.838791 2.308627 7.765173 24 C 8.852593 7.979648 7.010186 1.343711 6.858039 25 C 10.272620 9.277849 8.369649 2.435454 5.388489 26 C 11.277946 10.434724 9.440952 3.712330 4.831187 27 C 12.596249 11.653732 10.710052 4.854144 3.507450 28 C 12.995056 11.841301 11.022352 5.056572 2.592704 29 C 12.139653 10.840666 10.125581 4.214254 3.511493 30 C 10.768590 9.523133 8.776171 2.830222 4.833905 31 C 14.398980 13.189930 12.404235 6.454674 1.162617 32 H 2.150836 2.097938 3.120579 8.860715 16.330940 33 H 2.149482 3.233619 2.133259 6.617849 14.083705 34 H 3.862072 4.024872 3.517130 5.827878 13.201349 35 H 6.133692 5.251477 5.824790 7.895446 14.509318 36 H 6.190327 4.678726 4.164557 2.552756 9.713800 37 H 9.218667 8.870249 7.696740 3.344740 7.698464 38 H 11.127194 10.485758 9.398132 4.066497 5.633198 39 H 13.402294 12.556057 11.561442 5.818872 3.484595 40 H 12.634945 11.193312 10.588970 4.856639 3.491355 41 H 10.162345 8.782707 8.145421 2.467460 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966581 43 H 4.011316 3.242777 2.081802 4.627150 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923131 3.573796 2.535532 1.567353 0.000000 16 C 3.962579 3.643656 3.527635 2.561686 1.397339 17 C 4.321340 4.574723 4.660747 3.838276 2.404175 18 C 4.698881 5.359556 5.053455 4.369563 2.803364 19 C 4.605811 5.252877 4.377108 3.836532 2.391772 20 C 4.220861 4.447266 3.131661 2.582918 1.395563 21 C 5.581673 4.612146 2.510355 1.473170 2.442460 22 C 6.767768 5.515053 3.578958 2.564514 3.640909 23 C 8.806900 7.218526 5.641435 4.738769 5.883227 24 C 8.974044 7.624613 5.689308 4.788991 5.792459 25 C 10.328739 9.050337 7.007740 6.153478 7.062411 26 C 11.441296 10.018528 8.097836 7.286565 8.287235 27 C 12.703057 11.343886 9.339639 8.545742 9.479450 28 C 12.959988 11.785376 9.625552 8.829252 9.615479 29 C 11.994992 10.980995 8.733560 7.926241 8.588404 30 C 10.654042 9.608258 7.394714 6.553230 7.256772 31 C 14.330732 13.194680 10.999235 10.223306 10.967817 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996811 34 H 4.155688 3.404460 3.747409 2.778409 2.175330 35 H 5.458431 6.302403 6.125857 5.454145 3.887051 36 H 5.843319 5.217539 2.930560 2.194421 2.681882 37 H 9.654535 7.955493 6.557277 5.689065 6.847413 38 H 11.415902 9.845841 8.110228 7.328424 8.435411 39 H 13.575874 12.131070 10.206461 9.435264 10.422336 40 H 12.383758 11.525580 9.208642 8.423830 8.950405 41 H 9.942307 9.061664 6.785434 5.939890 6.499673 42 H 3.744548 3.338442 1.088057 2.179313 2.842150 43 H 4.130825 2.793131 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400926 0.000000 19 C 2.760200 2.371291 1.373964 0.000000 20 C 2.406642 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728970 5.031890 4.286616 3.005126 22 C 4.542727 5.742086 6.165845 5.524371 4.314029 23 C 6.509086 7.736536 8.337979 7.848740 6.698762 24 C 6.612681 7.740246 8.114267 7.460806 6.338327 25 C 7.918059 8.963312 9.218823 8.503278 7.447986 26 C 9.070604 10.160458 10.505072 9.842187 8.768878 27 C 10.293094 11.323616 11.579102 10.873430 9.851281 28 C 10.502765 11.427537 11.516981 10.733049 9.795329 29 C 9.532315 10.384465 10.362713 9.524608 8.637402 30 C 8.201824 9.107612 9.154037 8.336010 7.386547 31 C 11.862263 12.741421 12.770113 11.966711 11.077657 32 H 4.597023 4.653208 4.852126 4.853549 4.740926 33 H 3.998335 5.085281 6.027164 5.968577 5.071241 34 H 1.083430 2.131310 3.400736 3.841769 3.402636 35 H 3.403180 2.151667 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699609 37 H 7.368886 8.601677 9.281295 8.861134 7.728426 38 H 9.134956 10.296029 10.773603 10.186357 9.068251 39 H 11.194543 12.254135 12.567227 11.893891 10.855592 40 H 9.929297 10.678619 10.518708 9.629446 8.837165 41 H 7.500197 8.329242 8.265402 7.391336 6.490443 42 H 4.044324 4.998012 5.092089 4.169042 2.930750 43 H 4.379764 5.607719 6.099949 5.445701 4.167625 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805425 3.603001 2.546574 1.469802 0.000000 26 C 6.020972 4.729142 3.021942 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412610 6.328982 5.211878 4.265364 2.795789 29 C 6.469642 5.544521 4.959179 3.756523 2.422448 30 C 5.104789 4.159741 3.782094 2.477235 1.402384 31 C 8.791731 7.742947 6.616583 5.695429 4.225875 32 H 6.489013 7.726914 9.826880 9.942861 11.273787 33 H 4.648790 5.306283 6.699949 7.282985 8.733581 34 H 3.892985 4.636599 6.310891 6.641681 8.012558 35 H 6.067214 7.165117 9.292788 9.036974 10.083721 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230909 2.931943 38 H 6.199352 4.841632 2.722695 2.742883 2.165586 39 H 8.154914 6.878249 5.066315 4.656419 3.408449 40 H 6.954299 6.188691 5.904571 4.627129 3.408402 41 H 4.473318 3.765968 4.049552 2.664149 2.147983 42 H 2.697412 3.880053 6.081446 5.890125 7.081467 43 H 2.828949 3.538347 5.256516 5.446312 6.767981 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422098 13.663965 13.865456 12.852352 11.528220 33 H 9.589502 10.945769 11.504653 10.809020 9.434458 34 H 9.054389 10.332258 10.679856 9.820282 8.468731 35 H 11.375017 12.404955 12.283292 11.103557 9.947069 36 H 6.241214 7.311725 7.303593 6.217292 4.921484 37 H 2.892096 4.220927 5.258393 5.288561 4.298190 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245945 9.402247 9.547362 8.565546 7.282955 43 H 7.731420 8.995382 9.398650 8.628795 7.304414 31 32 33 34 35 31 C 0.000000 32 H 15.219877 0.000000 33 H 12.926472 4.161934 0.000000 34 H 12.066832 4.876013 3.505438 0.000000 35 H 13.494618 5.436360 6.991748 4.274674 0.000000 36 H 8.619618 6.649198 5.427858 4.527123 5.885843 37 H 6.590172 10.691910 7.331826 7.063733 10.222165 38 H 4.581906 12.432722 9.311435 8.993203 11.677510 39 H 2.669250 14.558641 11.667765 11.168261 13.399925 40 H 2.672855 13.185750 11.440777 10.317037 11.195646 41 H 4.600288 10.766852 8.997343 7.879599 9.036752 42 H 10.871579 4.586750 3.835744 4.494690 6.126293 43 H 10.777109 5.160473 2.783029 4.400331 7.179096 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589314 2.240882 0.000000 39 H 8.311515 4.674702 2.460689 0.000000 40 H 6.547339 6.311454 4.962533 4.303520 0.000000 41 H 4.118519 4.774552 4.300162 4.962436 2.487304 42 H 2.700713 7.058697 8.381443 10.315811 8.934345 43 H 3.403367 6.086148 7.641425 9.794002 9.193191 41 42 43 41 H 0.000000 42 H 6.582993 0.000000 43 H 6.829218 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410372 0.0578758 0.0550335 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160523812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710861718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000070 -0.000042 0.000023 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2404 1952. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2073 695. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000000249 -0.000000026 2 9 -0.000000359 -0.000000347 0.000000385 3 9 -0.000000492 0.000000302 0.000000227 4 8 -0.000000427 -0.000000199 -0.000000046 5 1 0.000000805 0.000000032 -0.000000012 6 7 -0.000000258 0.000000362 -0.000000100 7 7 -0.000000485 0.000000347 -0.000000522 8 7 -0.000000160 0.000000545 0.000000196 9 7 0.000000231 -0.000000029 0.000000073 10 7 0.000000452 -0.000000442 0.000000348 11 6 -0.000000521 0.000000953 -0.000000418 12 6 -0.000000057 0.000000491 -0.000000513 13 6 -0.000000143 0.000000347 -0.000000284 14 6 -0.000000273 0.000000561 0.000000004 15 6 -0.000000284 0.000000146 0.000000113 16 6 -0.000000284 -0.000000083 0.000000090 17 6 -0.000000708 -0.000000716 -0.000000115 18 6 -0.000000882 0.000000013 0.000000110 19 6 -0.000000730 -0.000000260 0.000000245 20 6 -0.000001028 -0.000000291 -0.000000365 21 6 0.000000068 0.000000123 -0.000000327 22 6 0.000000098 0.000000167 -0.000000214 23 6 0.000000605 -0.000000148 0.000000116 24 6 0.000000392 -0.000000002 0.000000107 25 6 0.000000406 -0.000000291 0.000000153 26 6 0.000000761 -0.000000290 0.000000087 27 6 0.000000730 -0.000000285 0.000000268 28 6 0.000000404 -0.000000266 0.000000358 29 6 0.000000165 -0.000000295 0.000000132 30 6 0.000000183 -0.000000170 0.000000135 31 6 0.000000659 -0.000000590 -0.000000157 32 1 -0.000000691 0.000000581 -0.000000230 33 1 0.000000206 0.000000596 -0.000000208 34 1 -0.000000083 -0.000000123 0.000000140 35 1 -0.000000958 -0.000000476 0.000000245 36 1 -0.000000340 0.000000102 0.000000011 37 1 0.000000894 -0.000000129 0.000000037 38 1 0.000000937 -0.000000081 0.000000077 39 1 0.000000976 -0.000000251 0.000000057 40 1 0.000000016 -0.000000464 0.000000154 41 1 -0.000000038 -0.000000279 0.000000128 42 1 -0.000000390 0.000000415 -0.000000241 43 1 -0.000000005 0.000000672 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001028 RMS 0.000000401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000089 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= -4.00D-11 DEPred=-2.25D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.68D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00077 0.00241 0.00545 0.00618 0.00916 Eigenvalues --- 0.01185 0.01392 0.01520 0.01584 0.01793 Eigenvalues --- 0.01816 0.01835 0.01975 0.02021 0.02056 Eigenvalues --- 0.02062 0.02123 0.02129 0.02162 0.02165 Eigenvalues --- 0.02168 0.02192 0.02195 0.02200 0.02203 Eigenvalues --- 0.02208 0.02315 0.02341 0.02445 0.02475 Eigenvalues --- 0.02497 0.03393 0.04637 0.05294 0.05566 Eigenvalues --- 0.05756 0.06321 0.06429 0.07231 0.07554 Eigenvalues --- 0.08165 0.08244 0.09300 0.12639 0.14194 Eigenvalues --- 0.15432 0.15788 0.15893 0.15920 0.15988 Eigenvalues --- 0.16004 0.16008 0.16017 0.16082 0.16138 Eigenvalues --- 0.16317 0.16625 0.19618 0.22026 0.22320 Eigenvalues --- 0.22896 0.23210 0.23222 0.23603 0.23690 Eigenvalues --- 0.23992 0.24501 0.24837 0.24934 0.24967 Eigenvalues --- 0.25018 0.25177 0.25848 0.25934 0.26394 Eigenvalues --- 0.27351 0.31015 0.33341 0.34036 0.34420 Eigenvalues --- 0.34682 0.34899 0.35142 0.35275 0.35296 Eigenvalues --- 0.35328 0.35390 0.35501 0.35534 0.35752 Eigenvalues --- 0.35959 0.36326 0.36615 0.37196 0.40420 Eigenvalues --- 0.40800 0.41088 0.41626 0.42335 0.42386 Eigenvalues --- 0.43673 0.44265 0.44816 0.45388 0.45565 Eigenvalues --- 0.46068 0.46506 0.46830 0.47482 0.48415 Eigenvalues --- 0.49317 0.51262 0.52057 0.52264 0.53584 Eigenvalues --- 0.54166 0.54582 0.55058 0.56173 0.59565 Eigenvalues --- 0.60908 0.68937 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.31670275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45614 0.54386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 -0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 -0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 0.00000 -0.00000 2.64903 R37 2.65012 0.00000 -0.00000 0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 -0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25220 0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 -0.00000 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-0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.295766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083854 7.408581 1.301462 3 9 0 3.023838 10.139020 4.855563 4 8 0 2.705930 5.902437 5.080488 5 1 0 1.753010 5.744102 5.047659 6 7 0 4.790333 6.209170 1.518908 7 7 0 4.790071 8.214300 2.570606 8 7 0 4.681794 7.206348 3.464336 9 7 0 1.891365 7.702490 8.786324 10 7 0 -0.112507 9.178045 15.967685 11 6 0 4.855795 7.563847 1.423996 12 6 0 4.670880 6.022919 2.818361 13 6 0 4.425368 7.483156 4.851298 14 6 0 2.925408 7.294825 5.180926 15 6 0 2.069768 8.089611 4.135561 16 6 0 1.313786 7.389144 3.191954 17 6 0 0.638642 8.094481 2.203745 18 6 0 0.638870 9.495153 2.177032 19 6 0 1.427173 10.145327 3.095524 20 6 0 2.153022 9.479380 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210272 7.097096 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215225 6.443639 12.212620 27 6 0 0.857585 6.921030 13.464285 28 6 0 0.557675 8.280375 13.629490 29 6 0 0.622585 9.153161 12.534086 30 6 0 0.980699 8.665583 11.286989 31 6 0 0.188208 8.776323 14.918939 32 1 0 4.962243 8.086609 0.483648 33 1 0 4.574578 5.079717 3.334964 34 1 0 1.295448 6.306352 3.159614 35 1 0 -0.023179 10.010604 1.482538 36 1 0 2.585221 8.898026 6.640208 37 1 0 1.578059 4.605297 10.009648 38 1 0 1.460600 5.391814 12.104693 39 1 0 0.812938 6.251907 14.317332 40 1 0 0.390659 10.204682 12.668838 41 1 0 1.034901 9.330068 10.431276 42 1 0 4.729542 8.509733 5.044907 43 1 0 5.000988 6.799680 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165621 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787428 4.492055 4.578997 0.966543 0.000000 6 N 6.825984 5.024298 5.449541 4.138076 4.679071 7 N 6.491399 5.100495 3.470613 3.998482 4.632646 8 N 5.317812 5.237397 3.644846 2.866386 3.636324 9 N 2.607648 7.746680 4.761308 4.199635 4.222801 10 N 9.350053 14.772608 11.586172 11.713422 11.598237 11 C 7.237126 4.943607 4.665108 4.555451 5.105848 12 C 5.580282 5.179627 4.879060 2.998793 3.682591 13 C 4.263132 5.739336 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864436 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536469 16 C 5.097571 2.351114 3.640562 2.777575 2.518476 17 C 6.407880 1.344088 4.111137 4.165860 3.854082 18 C 7.147739 2.375444 3.643785 5.060671 4.853060 19 C 6.759373 3.604392 2.376366 4.855658 4.825742 20 C 5.585189 4.097472 1.363534 3.766119 3.889534 21 C 2.824686 5.861859 2.883501 2.397035 2.669618 22 C 1.781323 6.744137 4.200558 2.863967 2.956003 23 C 1.696514 8.524874 6.629817 4.442439 4.359702 24 C 2.562703 8.665295 6.088162 4.896626 4.846886 25 C 3.993159 9.902529 7.084263 6.353100 6.277999 26 C 4.687197 11.030508 8.429306 7.306327 7.219088 27 C 6.065418 12.208943 9.442362 8.645344 8.545557 28 C 6.766602 12.375455 9.301522 9.129898 9.028252 29 C 6.313871 11.389226 8.105408 8.394264 8.303381 30 C 5.003752 10.120479 6.907147 7.009427 6.932587 31 C 8.190934 13.688698 10.543684 10.554301 10.444384 32 H 8.269705 5.156708 5.204176 5.567090 6.051175 33 H 5.038792 5.591040 5.505776 2.686181 3.366894 34 H 4.796661 2.563223 4.533533 2.417099 2.022425 35 H 8.148640 2.609022 4.547318 6.104942 5.836778 36 H 3.771409 6.151798 2.217523 3.379475 3.629880 37 H 2.431806 9.298004 7.699153 5.220277 5.093999 38 H 4.398594 11.097860 8.805087 7.151995 7.071869 39 H 6.757446 13.097901 10.465314 9.435297 9.331047 40 H 7.149426 11.715826 8.245314 9.025123 8.935052 41 H 4.950278 9.396661 5.974851 6.570534 6.508315 42 H 4.901827 6.196346 2.366400 3.300646 4.063062 43 H 3.913209 6.610167 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965511 6.877471 6.029612 0.000000 10 N 15.544106 14.298455 13.535386 7.600310 0.000000 11 C 1.359575 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422630 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457519 3.772842 11.363522 15 C 4.217156 3.140809 2.837848 4.670257 12.080819 16 C 4.034575 3.626501 3.383945 5.632829 12.978975 17 C 4.610850 4.169329 4.327234 6.712178 13.826945 18 C 5.335303 4.362104 4.820894 6.961690 13.814747 19 C 5.412014 3.913245 4.400702 6.210325 12.999953 20 C 4.899348 3.272984 3.448522 5.075146 12.145058 21 C 5.695334 4.538402 3.756133 2.378313 9.923889 22 C 6.697837 5.793039 4.849860 1.338656 8.896438 23 C 8.476241 7.957150 6.838787 2.308627 7.765170 24 C 8.852591 7.979646 7.010183 1.343711 6.858038 25 C 10.272619 9.277848 8.369647 2.435455 5.388488 26 C 11.277936 10.434712 9.440938 3.712327 4.831186 27 C 12.596241 11.653723 10.710041 4.854142 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139660 10.840680 10.125593 4.214258 3.511493 30 C 10.768597 9.523147 8.776183 2.830227 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120579 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862070 4.024871 3.517128 5.827881 13.201351 35 H 6.133688 5.251474 5.824788 7.895452 14.509329 36 H 6.190329 4.678729 4.164560 2.552755 9.713804 37 H 9.218665 8.870247 7.696736 3.344740 7.698457 38 H 11.127175 10.485734 9.398106 4.066491 5.633198 39 H 13.402281 12.556041 11.561424 5.818869 3.484595 40 H 12.634959 11.193335 10.588990 4.856645 3.491354 41 H 10.162360 8.782732 8.145445 2.467470 5.656102 42 H 4.210577 2.492611 2.049219 4.764987 11.966585 43 H 4.011317 3.242777 2.081802 4.627146 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923131 3.573796 2.535532 1.567353 0.000000 16 C 3.962578 3.643655 3.527634 2.561685 1.397339 17 C 4.321338 4.574720 4.660746 3.838275 2.404175 18 C 4.698879 5.359554 5.053454 4.369562 2.803364 19 C 4.605810 5.252876 4.377107 3.836531 2.391772 20 C 4.220862 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510355 1.473170 2.442461 22 C 6.767767 5.515052 3.578956 2.564514 3.640911 23 C 8.806898 7.218522 5.641429 4.738769 5.883231 24 C 8.974042 7.624610 5.689304 4.788990 5.792462 25 C 10.328739 9.050335 7.007737 6.153478 7.062414 26 C 11.441286 10.018516 8.097819 7.286561 8.287241 27 C 12.703050 11.343877 9.339626 8.545739 9.479456 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.995003 10.981003 8.733574 7.926246 8.588406 30 C 10.654053 9.608267 7.394728 6.553235 7.256773 31 C 14.330735 13.194680 10.999237 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658636 33 H 3.146711 1.079714 2.845708 3.321753 3.996811 34 H 4.155687 3.404457 3.747408 2.778408 2.175329 35 H 5.458428 6.302400 6.125856 5.454145 3.887051 36 H 5.843322 5.217541 2.930562 2.194421 2.681881 37 H 9.654533 7.955489 6.557272 5.689066 6.847418 38 H 11.415882 9.845819 8.110197 7.328415 8.435417 39 H 13.575861 12.131055 10.206440 9.435260 10.422344 40 H 12.383777 11.525595 9.208665 8.423838 8.950405 41 H 9.942327 9.061681 6.785462 5.939899 6.499670 42 H 3.744548 3.338443 1.088057 2.179312 2.842150 43 H 4.130826 2.793132 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728971 5.031891 4.286617 3.005126 22 C 4.542730 5.742090 6.165849 5.524374 4.314031 23 C 6.509093 7.736546 8.337989 7.848747 6.698766 24 C 6.612686 7.740254 8.114275 7.460812 6.338329 25 C 7.918065 8.963320 9.218832 8.503285 7.447990 26 C 9.070618 10.160478 10.505091 9.842198 8.768882 27 C 10.293107 11.323635 11.579120 10.873442 9.851286 28 C 10.502769 11.427545 11.516991 10.733057 9.795334 29 C 9.532311 10.384461 10.362712 9.524611 8.637407 30 C 8.201820 9.107607 9.154035 8.336011 7.386550 31 C 11.862267 12.741428 12.770122 11.966719 11.077663 32 H 4.597022 4.653205 4.852123 4.853549 4.740927 33 H 3.998333 5.085278 6.027162 5.968576 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368894 8.601688 9.281306 8.861141 7.728430 38 H 9.134976 10.296057 10.773628 10.186370 9.068253 39 H 11.194561 12.254161 12.567252 11.893905 10.855597 40 H 9.929288 10.678606 10.518699 9.629446 8.837170 41 H 7.500183 8.329224 8.265388 7.391331 6.490446 42 H 4.044323 4.998010 5.092088 4.169041 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167625 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328982 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477236 1.402384 31 C 8.791733 7.742947 6.616580 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273787 33 H 4.648791 5.306281 6.699944 7.282982 8.733578 34 H 3.892985 4.636602 6.310898 6.641685 8.012562 35 H 6.067216 7.165123 9.292800 9.036984 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931941 38 H 6.199342 4.841626 2.722699 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954308 6.188695 5.904566 4.627130 3.408401 41 H 4.473330 3.765975 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081441 5.890121 7.081465 43 H 2.828948 3.538342 5.256506 5.446305 6.767975 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865459 12.852363 11.528231 33 H 9.589490 10.945759 11.504651 10.809026 9.434464 34 H 9.054403 10.332271 10.679859 9.820275 8.468724 35 H 11.375041 12.404978 12.283303 11.103555 9.947066 36 H 6.241208 7.311722 7.303595 6.217301 4.921494 37 H 2.892099 4.220926 5.258387 5.288552 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245925 9.402232 9.547363 8.565565 7.282974 43 H 7.731395 8.995362 9.398648 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926470 4.161933 0.000000 34 H 12.066834 4.876012 3.505435 0.000000 35 H 13.494629 5.436356 6.991745 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527121 5.885842 37 H 6.590166 10.691909 7.331822 7.063741 10.222177 38 H 4.581906 12.432703 9.311413 8.993225 11.677542 39 H 2.669250 14.558629 11.667749 11.168279 13.399956 40 H 2.672855 13.185768 11.440789 10.317023 11.195635 41 H 4.600288 10.766871 8.997358 7.879582 9.036735 42 H 10.871582 4.586750 3.835744 4.494689 6.126291 43 H 10.777108 5.160473 2.783030 4.400329 7.179095 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589301 2.240897 0.000000 39 H 8.311508 4.674705 2.460691 0.000000 40 H 6.547353 6.311444 4.962533 4.303520 0.000000 41 H 4.118537 4.774542 4.300161 4.962437 2.487304 42 H 2.700716 7.058692 8.381406 10.315786 8.934377 43 H 3.403369 6.086139 7.641382 9.793972 9.193218 41 42 43 41 H 0.000000 42 H 6.583030 0.000000 43 H 6.829251 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410376 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158980803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709318491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000039 0.000023 -0.000013 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2473 1682. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000000091 0.000000015 2 9 -0.000000424 -0.000000396 0.000000277 3 9 -0.000000619 0.000000230 0.000000050 4 8 -0.000000042 -0.000000002 -0.000000044 5 1 0.000000422 -0.000000042 0.000000008 6 7 -0.000000231 0.000000429 -0.000000187 7 7 -0.000000524 0.000000432 -0.000000423 8 7 -0.000000156 0.000000522 0.000000005 9 7 0.000000195 -0.000000050 0.000000030 10 7 0.000000494 -0.000000466 0.000000287 11 6 -0.000000517 0.000000849 -0.000000309 12 6 -0.000000096 0.000000515 -0.000000348 13 6 -0.000000183 0.000000400 -0.000000279 14 6 -0.000000193 0.000000415 0.000000001 15 6 -0.000000282 0.000000031 0.000000097 16 6 -0.000000288 -0.000000126 0.000000052 17 6 -0.000000663 -0.000000515 0.000000005 18 6 -0.000000854 -0.000000163 0.000000154 19 6 -0.000000770 -0.000000161 0.000000174 20 6 -0.000000820 -0.000000118 -0.000000157 21 6 -0.000000047 0.000000034 -0.000000158 22 6 0.000000162 0.000000095 -0.000000094 23 6 0.000000662 -0.000000084 0.000000013 24 6 0.000000382 -0.000000066 0.000000141 25 6 0.000000436 -0.000000219 0.000000082 26 6 0.000000750 -0.000000245 0.000000021 27 6 0.000000708 -0.000000233 0.000000215 28 6 0.000000458 -0.000000320 0.000000232 29 6 0.000000195 -0.000000320 0.000000170 30 6 0.000000204 -0.000000273 0.000000113 31 6 0.000000561 -0.000000507 0.000000027 32 1 -0.000000692 0.000000588 -0.000000270 33 1 0.000000199 0.000000536 -0.000000192 34 1 -0.000000094 -0.000000161 0.000000106 35 1 -0.000000997 -0.000000450 0.000000206 36 1 -0.000000315 0.000000081 -0.000000022 37 1 0.000000896 -0.000000149 0.000000051 38 1 0.000000929 -0.000000147 0.000000062 39 1 0.000000963 -0.000000286 0.000000097 40 1 0.000000014 -0.000000417 0.000000168 41 1 -0.000000024 -0.000000252 0.000000107 42 1 -0.000000366 0.000000483 -0.000000247 43 1 0.000000018 0.000000617 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000040 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 DE= 2.59D-11 DEPred=-1.30D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 9.04D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00074 0.00263 0.00539 0.00610 0.00907 Eigenvalues --- 0.01188 0.01391 0.01515 0.01587 0.01793 Eigenvalues --- 0.01812 0.01835 0.01967 0.02019 0.02056 Eigenvalues --- 0.02062 0.02123 0.02129 0.02164 0.02166 Eigenvalues --- 0.02168 0.02187 0.02195 0.02200 0.02200 Eigenvalues --- 0.02210 0.02315 0.02338 0.02445 0.02476 Eigenvalues --- 0.02500 0.03381 0.04616 0.05304 0.05557 Eigenvalues --- 0.05744 0.06335 0.06425 0.07246 0.07578 Eigenvalues --- 0.08164 0.08262 0.09302 0.12642 0.14167 Eigenvalues --- 0.15445 0.15751 0.15883 0.15928 0.15989 Eigenvalues --- 0.16004 0.16006 0.16011 0.16086 0.16122 Eigenvalues --- 0.16325 0.16619 0.19604 0.22014 0.22264 Eigenvalues --- 0.22908 0.23221 0.23228 0.23602 0.23671 Eigenvalues --- 0.23989 0.24503 0.24823 0.24928 0.24967 Eigenvalues --- 0.25016 0.25187 0.25876 0.25978 0.26279 Eigenvalues --- 0.27374 0.31044 0.33265 0.34001 0.34416 Eigenvalues --- 0.34681 0.34896 0.35142 0.35269 0.35299 Eigenvalues --- 0.35326 0.35391 0.35444 0.35520 0.35749 Eigenvalues --- 0.35956 0.36168 0.36678 0.37262 0.40450 Eigenvalues --- 0.40731 0.41089 0.41620 0.42337 0.42405 Eigenvalues --- 0.43450 0.44024 0.44814 0.45392 0.45499 Eigenvalues --- 0.46078 0.46478 0.46714 0.47453 0.48406 Eigenvalues --- 0.49436 0.51231 0.51952 0.52274 0.53594 Eigenvalues --- 0.54090 0.54536 0.54677 0.56183 0.58132 Eigenvalues --- 0.61036 0.68385 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.71200957D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.42435636D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 -0.00000 0.00000 -0.00000 -0.00000 3.00289 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23558 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92979 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10057 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07610 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96714 -0.00000 0.00000 -0.00002 -0.00002 -2.96716 D80 0.17256 -0.00000 0.00000 -0.00002 -0.00002 0.17254 D81 0.19363 -0.00000 0.00000 -0.00002 -0.00002 0.19360 D82 -2.94986 -0.00000 0.00000 -0.00002 -0.00002 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.422439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320774 7.767732 2 9 0 -0.083852 7.408568 1.301461 3 9 0 3.023827 10.139021 4.855564 4 8 0 2.705937 5.902438 5.080489 5 1 0 1.753017 5.744098 5.047658 6 7 0 4.790336 6.209176 1.518909 7 7 0 4.790067 8.214306 2.570605 8 7 0 4.681796 7.206355 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112503 9.178048 15.967686 11 6 0 4.855792 7.563854 1.423995 12 6 0 4.670885 6.022925 2.818361 13 6 0 4.425368 7.483163 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069766 8.089608 4.135561 16 6 0 1.313788 7.389137 3.191954 17 6 0 0.638641 8.094471 2.203744 18 6 0 0.638863 9.495143 2.177031 19 6 0 1.427164 10.145321 3.095523 20 6 0 2.153015 9.479377 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277029 7.306403 11.109501 26 6 0 1.215200 6.443634 12.212616 27 6 0 0.857560 6.921026 13.464281 28 6 0 0.557677 8.280376 13.629491 29 6 0 0.622612 9.153166 12.534091 30 6 0 0.980724 8.665587 11.286994 31 6 0 0.188211 8.776325 14.918940 32 1 0 4.962237 8.086615 0.483646 33 1 0 4.574588 5.079723 3.334965 34 1 0 1.295453 6.306346 3.159614 35 1 0 -0.023187 10.010591 1.482536 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578063 4.605296 10.009648 38 1 0 1.460553 5.391804 12.104685 39 1 0 0.812893 6.251899 14.317324 40 1 0 0.390705 10.204691 12.668846 41 1 0 1.034945 9.330075 10.431285 42 1 0 4.729538 8.509742 5.044906 43 1 0 5.000992 6.799690 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165618 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492052 4.578996 0.966543 0.000000 6 N 6.825985 5.024294 5.449542 4.138075 4.679067 7 N 6.491401 5.100493 3.470615 3.998482 4.632644 8 N 5.317814 5.237396 3.644847 2.866386 3.636323 9 N 2.607648 7.746680 4.761307 4.199634 4.222803 10 N 9.350054 14.772611 11.586168 11.713422 11.598241 11 C 7.237127 4.943603 4.665109 4.555451 5.105845 12 C 5.580283 5.179625 4.879061 2.998793 3.682588 13 C 4.263135 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864436 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536468 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407878 1.344088 4.111137 4.165860 3.854080 18 C 7.147737 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883501 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524871 6.629816 4.442439 4.359703 24 C 2.562703 8.665295 6.088161 4.896626 4.846888 25 C 3.993160 9.902529 7.084262 6.353100 6.278002 26 C 4.687197 11.030500 8.429308 7.306327 7.219087 27 C 6.065418 12.208937 9.442363 8.645344 8.545557 28 C 6.766603 12.375456 9.301519 9.129898 9.028256 29 C 6.313872 11.389236 8.105402 8.394264 8.303388 30 C 5.003752 10.120489 6.907140 7.009427 6.932594 31 C 8.190935 13.688700 10.543680 10.554301 10.444387 32 H 8.269706 5.156702 5.204177 5.567090 6.051171 33 H 5.038794 5.591039 5.505776 2.686181 3.366893 34 H 4.796659 2.563223 4.533533 2.417099 2.022423 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151800 2.217522 3.379475 3.629881 37 H 2.431805 9.298001 7.699152 5.220276 5.093999 38 H 4.398594 11.097845 8.805093 7.151996 7.071866 39 H 6.757446 13.097890 10.465317 9.435298 9.331045 40 H 7.149427 11.715842 8.245304 9.025123 8.935060 41 H 4.950279 9.396679 5.974840 6.570534 6.508325 42 H 4.901830 6.196345 2.366401 3.300646 4.063061 43 H 3.913212 6.610166 3.930826 2.496536 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298454 13.535384 7.600309 0.000000 11 C 1.359575 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343651 13 C 3.586232 2.422630 1.437373 4.685479 12.125963 14 C 4.250525 3.337090 2.457520 3.772842 11.363521 15 C 4.217155 3.140808 2.837848 4.670256 12.080819 16 C 4.034573 3.626499 3.383944 5.632830 12.978976 17 C 4.610847 4.169327 4.327233 6.712178 13.826946 18 C 5.335301 4.362102 4.820893 6.961690 13.814748 19 C 5.412013 3.913244 4.400702 6.210325 12.999953 20 C 4.899348 3.272984 3.448522 5.075146 12.145056 21 C 5.695334 4.538402 3.756133 2.378313 9.923888 22 C 6.697836 5.793040 4.849861 1.338656 8.896438 23 C 8.476242 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858039 25 C 10.272619 9.277849 8.369647 2.435455 5.388488 26 C 11.277940 10.434718 9.440944 3.712329 4.831186 27 C 12.596244 11.653728 10.710046 4.854144 3.507450 28 C 12.995056 11.841303 11.022352 5.056573 2.592703 29 C 12.139656 10.840674 10.125587 4.214256 3.511493 30 C 10.768593 9.523141 8.776177 2.830225 4.833904 31 C 14.398980 13.189933 12.404235 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862067 4.024869 3.517127 5.827881 13.201352 35 H 6.133685 5.251471 5.824787 7.895453 14.509330 36 H 6.190329 4.678729 4.164560 2.552755 9.713802 37 H 9.218665 8.870248 7.696738 3.344740 7.698460 38 H 11.127184 10.485746 9.398119 4.066495 5.633198 39 H 13.402287 12.556049 11.561433 5.818871 3.484595 40 H 12.634952 11.193324 10.588980 4.856642 3.491354 41 H 10.162353 8.782720 8.145433 2.467465 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966583 43 H 4.011318 3.242777 2.081802 4.627146 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573796 2.535531 1.567353 0.000000 16 C 3.962575 3.643653 3.527633 2.561685 1.397339 17 C 4.321334 4.574719 4.660745 3.838275 2.404175 18 C 4.698875 5.359552 5.053453 4.369562 2.803364 19 C 4.605809 5.252875 4.377107 3.836531 2.391771 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510355 1.473170 2.442461 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641432 4.738769 5.883230 24 C 8.974043 7.624611 5.689306 4.788991 5.792462 25 C 10.328739 9.050336 7.007738 6.153478 7.062414 26 C 11.441291 10.018522 8.097827 7.286563 8.287239 27 C 12.703054 11.343881 9.339632 8.545741 9.479454 28 C 12.959989 11.785376 9.625552 8.829253 9.615483 29 C 11.994998 10.980999 8.733567 7.926244 8.588407 30 C 10.654048 9.608262 7.394721 6.553233 7.256774 31 C 14.330734 13.194680 10.999235 10.223306 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845708 3.321753 3.996811 34 H 4.155684 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302398 6.125855 5.454145 3.887051 36 H 5.843321 5.217541 2.930562 2.194421 2.681882 37 H 9.654533 7.955490 6.557274 5.689066 6.847416 38 H 11.415892 9.845829 8.110212 7.328420 8.435415 39 H 13.575868 12.131062 10.206450 9.435262 10.422341 40 H 12.383768 11.525588 9.208653 8.423834 8.950407 41 H 9.942318 9.061672 6.785448 5.939895 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130826 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509092 7.736544 8.337987 7.848745 6.698765 24 C 6.612686 7.740254 8.114274 7.460811 6.338329 25 C 7.918065 8.963320 9.218832 8.503284 7.447989 26 C 9.070614 10.160472 10.505086 9.842195 8.768881 27 C 10.293103 11.323630 11.579116 10.873439 9.851285 28 C 10.502770 11.427546 11.516991 10.733057 9.795333 29 C 9.532316 10.384468 10.362717 9.524613 8.637406 30 C 8.201825 9.107614 9.154041 8.336014 7.386550 31 C 11.862268 12.741429 12.770122 11.966718 11.077661 32 H 4.597019 4.653201 4.852119 4.853546 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905588 3.932128 2.699609 37 H 7.368892 8.601686 9.281303 8.861139 7.728428 38 H 9.134969 10.296047 10.773620 10.186366 9.068253 39 H 11.194555 12.254152 12.567244 11.893901 10.855596 40 H 9.929296 10.678617 10.518709 9.629449 8.837169 41 H 7.500193 8.329238 8.265400 7.391337 6.490446 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729142 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412611 6.328982 5.211877 4.265364 2.795789 29 C 6.469645 5.544523 4.959177 3.756523 2.422448 30 C 5.104792 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699946 7.282983 8.733579 34 H 3.892986 4.636601 6.310896 6.641685 8.012563 35 H 6.067217 7.165123 9.292798 9.036983 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931942 38 H 6.199347 4.841630 2.722697 2.742883 2.165586 39 H 8.154912 6.878249 5.066316 4.656419 3.408449 40 H 6.954304 6.188693 5.904569 4.627129 3.408401 41 H 4.473324 3.765972 4.049550 2.664149 2.147983 42 H 2.697412 3.880051 6.081443 5.890123 7.081466 43 H 2.828948 3.538343 5.256509 5.446307 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422093 13.663961 13.865458 12.852358 11.528226 33 H 9.589495 10.945763 11.504651 10.809023 9.434461 34 H 9.054398 10.332267 10.679860 9.820281 8.468730 35 H 11.375034 12.404973 12.283304 11.103563 9.947074 36 H 6.241211 7.311724 7.303594 6.217297 4.921489 37 H 2.892097 4.220927 5.258390 5.288557 4.298185 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245935 9.402240 9.547363 8.565556 7.282964 43 H 7.731406 8.995370 9.398647 8.628800 7.304420 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066835 4.876009 3.505434 0.000000 35 H 13.494630 5.436352 6.991744 4.274674 0.000000 36 H 8.619620 6.649200 5.427860 4.527122 5.885844 37 H 6.590168 10.691909 7.331823 7.063738 10.222175 38 H 4.581906 12.432712 9.311423 8.993216 11.677531 39 H 2.669250 14.558635 11.667756 11.168272 13.399947 40 H 2.672855 13.185759 11.440783 10.317033 11.195648 41 H 4.600288 10.766862 8.997350 7.879593 9.036750 42 H 10.871581 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589307 2.240889 0.000000 39 H 8.311512 4.674704 2.460690 0.000000 40 H 6.547346 6.311449 4.962533 4.303520 0.000000 41 H 4.118528 4.774547 4.300161 4.962436 2.487304 42 H 2.700716 7.058694 8.381425 10.315798 8.934361 43 H 3.403368 6.086142 7.641402 9.793985 9.193202 41 42 43 41 H 0.000000 42 H 6.583012 0.000000 43 H 6.829233 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159660242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709997945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000020 -0.000012 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2528 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1190 808. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000000031 0.000000002 2 9 -0.000000460 -0.000000416 0.000000230 3 9 -0.000000671 0.000000206 -0.000000046 4 8 0.000000166 0.000000076 -0.000000053 5 1 0.000000236 -0.000000062 0.000000030 6 7 -0.000000223 0.000000494 -0.000000210 7 7 -0.000000525 0.000000537 -0.000000332 8 7 -0.000000205 0.000000501 -0.000000141 9 7 0.000000153 -0.000000094 0.000000067 10 7 0.000000513 -0.000000493 0.000000230 11 6 -0.000000517 0.000000692 -0.000000234 12 6 -0.000000087 0.000000514 -0.000000293 13 6 -0.000000171 0.000000429 -0.000000248 14 6 -0.000000156 0.000000240 -0.000000054 15 6 -0.000000320 -0.000000011 0.000000053 16 6 -0.000000306 -0.000000125 0.000000038 17 6 -0.000000589 -0.000000384 0.000000114 18 6 -0.000000829 -0.000000299 0.000000155 19 6 -0.000000820 -0.000000083 0.000000108 20 6 -0.000000739 -0.000000054 -0.000000033 21 6 -0.000000083 0.000000043 -0.000000061 22 6 0.000000181 0.000000055 -0.000000032 23 6 0.000000665 -0.000000059 0.000000010 24 6 0.000000410 -0.000000081 0.000000071 25 6 0.000000453 -0.000000203 0.000000070 26 6 0.000000745 -0.000000210 0.000000052 27 6 0.000000751 -0.000000270 0.000000139 28 6 0.000000492 -0.000000364 0.000000139 29 6 0.000000192 -0.000000328 0.000000131 30 6 0.000000182 -0.000000284 0.000000109 31 6 0.000000499 -0.000000427 0.000000201 32 1 -0.000000696 0.000000591 -0.000000271 33 1 0.000000186 0.000000508 -0.000000208 34 1 -0.000000091 -0.000000169 0.000000086 35 1 -0.000001013 -0.000000427 0.000000194 36 1 -0.000000297 0.000000086 -0.000000035 37 1 0.000000897 -0.000000138 0.000000047 38 1 0.000000945 -0.000000156 0.000000061 39 1 0.000000970 -0.000000298 0.000000124 40 1 -0.000000005 -0.000000386 0.000000177 41 1 -0.000000034 -0.000000248 0.000000110 42 1 -0.000000354 0.000000540 -0.000000235 43 1 0.000000022 0.000000587 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000019 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= -9.09D-12 DEPred=-1.42D-12 R= 6.39D+00 Trust test= 6.39D+00 RLast= 4.58D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00070 0.00245 0.00537 0.00609 0.00908 Eigenvalues --- 0.01183 0.01392 0.01516 0.01586 0.01793 Eigenvalues --- 0.01814 0.01835 0.01976 0.02021 0.02056 Eigenvalues --- 0.02062 0.02123 0.02129 0.02164 0.02166 Eigenvalues --- 0.02168 0.02189 0.02195 0.02200 0.02203 Eigenvalues --- 0.02211 0.02316 0.02336 0.02445 0.02477 Eigenvalues --- 0.02500 0.03388 0.04620 0.05301 0.05550 Eigenvalues --- 0.05761 0.06331 0.06431 0.07269 0.07573 Eigenvalues --- 0.08164 0.08265 0.09305 0.12638 0.14145 Eigenvalues --- 0.15451 0.15764 0.15891 0.15932 0.15988 Eigenvalues --- 0.16001 0.16005 0.16010 0.16086 0.16119 Eigenvalues --- 0.16326 0.16674 0.19611 0.22015 0.22235 Eigenvalues --- 0.22918 0.23234 0.23258 0.23602 0.23660 Eigenvalues --- 0.23988 0.24504 0.24811 0.24923 0.24976 Eigenvalues --- 0.25024 0.25191 0.25881 0.26007 0.26240 Eigenvalues --- 0.27374 0.31091 0.33182 0.33977 0.34416 Eigenvalues --- 0.34627 0.34894 0.35099 0.35265 0.35300 Eigenvalues --- 0.35318 0.35389 0.35422 0.35519 0.35753 Eigenvalues --- 0.35960 0.36111 0.36671 0.37331 0.40470 Eigenvalues --- 0.40744 0.41109 0.41621 0.42340 0.42414 Eigenvalues --- 0.43282 0.43970 0.44813 0.45408 0.45504 Eigenvalues --- 0.46084 0.46465 0.46716 0.47459 0.48406 Eigenvalues --- 0.49546 0.51214 0.51888 0.52267 0.53569 Eigenvalues --- 0.53896 0.54434 0.54675 0.56195 0.57604 Eigenvalues --- 0.61072 0.67894 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.67128699D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.04789102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00001 -0.00001 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00001 0.00001 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96716 0.00000 0.00000 0.00008 0.00008 -2.96707 D80 0.17254 0.00000 0.00000 0.00008 0.00008 0.17262 D81 0.19360 0.00000 0.00000 0.00009 0.00009 0.19369 D82 -2.94988 0.00000 0.00000 0.00009 0.00009 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.163717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320777 7.767731 2 9 0 -0.083833 7.408615 1.301433 3 9 0 3.023851 10.139020 4.855569 4 8 0 2.705899 5.902441 5.080486 5 1 0 1.752977 5.744116 5.047655 6 7 0 4.790319 6.209150 1.518917 7 7 0 4.790079 8.214279 2.570614 8 7 0 4.681788 7.206329 3.464344 9 7 0 1.891358 7.702494 8.786326 10 7 0 -0.112504 9.178031 15.967694 11 6 0 4.855798 7.563827 1.424004 12 6 0 4.670859 6.022900 2.818368 13 6 0 4.425356 7.483140 4.851305 14 6 0 2.925392 7.294826 5.180925 15 6 0 2.069768 8.089622 4.135554 16 6 0 1.313789 7.389162 3.191939 17 6 0 0.638661 8.094507 2.203724 18 6 0 0.638906 9.495179 2.177011 19 6 0 1.427206 10.145344 3.095512 20 6 0 2.153038 9.479389 4.039605 21 6 0 2.572267 7.821419 6.510674 22 6 0 2.210259 7.097099 7.635760 23 6 0 1.754865 5.480950 9.399413 24 6 0 1.646970 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215304 6.443652 12.212637 27 6 0 0.857665 6.921039 13.464304 28 6 0 0.557679 8.280369 13.629497 29 6 0 0.622515 9.153144 12.534080 30 6 0 0.980628 8.665571 11.286981 31 6 0 0.188212 8.776312 14.918947 32 1 0 4.962255 8.086587 0.483657 33 1 0 4.574544 5.079699 3.334971 34 1 0 1.295440 6.306371 3.159599 35 1 0 -0.023128 10.010637 1.482507 36 1 0 2.585211 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460743 5.391841 12.104717 39 1 0 0.813077 6.251925 14.317361 40 1 0 0.390530 10.204653 12.668823 41 1 0 1.034774 9.330047 10.431258 42 1 0 4.729540 8.509714 5.044915 43 1 0 5.000966 6.799658 5.480937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165643 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787435 4.492060 4.578995 0.966543 0.000000 6 N 6.825973 5.024278 5.449545 4.138073 4.679070 7 N 6.491391 5.100484 3.470621 3.998482 4.632648 8 N 5.317801 5.237389 3.644851 2.866387 3.636326 9 N 2.607649 7.746700 4.761307 4.199633 4.222801 10 N 9.350050 14.772639 11.586179 11.713420 11.598235 11 C 7.237117 4.943588 4.665114 4.555450 5.105849 12 C 5.580270 5.179613 4.879064 2.998792 3.682591 13 C 4.263120 5.739332 3.002988 2.346842 3.194427 14 C 3.335854 4.911093 2.864436 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536470 16 C 5.097587 2.351114 3.640562 2.777574 2.518481 17 C 6.407899 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604392 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889534 21 C 2.824686 5.861865 2.883500 2.397034 2.669616 22 C 1.781323 6.744153 4.200557 2.863965 2.956004 23 C 1.696514 8.524903 6.629815 4.442437 4.359708 24 C 2.562702 8.665322 6.088161 4.896623 4.846889 25 C 3.993159 9.902559 7.084263 6.353098 6.278001 26 C 4.687196 11.030561 8.429296 7.306323 7.219100 27 C 6.065417 12.208995 9.442355 8.645341 8.545566 28 C 6.766599 12.375485 9.301526 9.129895 9.028251 29 C 6.313868 11.389234 8.105423 8.394262 8.303371 30 C 5.003749 10.120483 6.907161 7.009425 6.932576 31 C 8.190931 13.688729 10.543690 10.554298 10.444382 32 H 8.269698 5.156686 5.204182 5.567089 6.051175 33 H 5.038778 5.591029 5.505779 2.686180 3.366895 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148663 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151801 2.217521 3.379474 3.629876 37 H 2.431807 9.298036 7.699152 5.220276 5.094006 38 H 4.398593 11.097929 8.805064 7.151989 7.071890 39 H 6.757445 13.097967 10.465301 9.435294 9.331062 40 H 7.149424 11.715818 8.245339 9.025122 8.935035 41 H 4.950276 9.396642 5.974878 6.570533 6.508294 42 H 4.901815 6.196340 2.366403 3.300646 4.063062 43 H 3.913188 6.610163 3.930827 2.496536 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965506 6.877469 6.029607 0.000000 10 N 15.544102 14.298458 13.535384 7.600311 0.000000 11 C 1.359575 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685472 12.125962 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670265 12.080832 16 C 4.034562 3.626494 3.383940 5.632843 12.978994 17 C 4.610834 4.169320 4.327227 6.712196 13.826972 18 C 5.335289 4.362095 4.820888 6.961710 13.814780 19 C 5.412006 3.913240 4.400699 6.210340 12.999981 20 C 4.899345 3.272984 3.448522 5.075155 12.145074 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849855 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308628 7.765166 24 C 8.852582 7.979639 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388487 26 C 11.277915 10.434689 9.440911 3.712323 4.831186 27 C 12.596223 11.653704 10.710018 4.854140 3.507450 28 C 12.995050 11.841303 11.022348 5.056574 2.592704 29 C 12.139667 10.840697 10.125606 4.214263 3.511493 30 C 10.768604 9.523163 8.776196 2.830234 4.833904 31 C 14.398977 13.189935 12.404233 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133259 6.617840 14.083695 34 H 3.862056 4.024864 3.517122 5.827893 13.201365 35 H 6.133670 5.251461 5.824779 7.895476 14.509372 36 H 6.190330 4.678733 4.164563 2.552755 9.713809 37 H 9.218654 8.870238 7.696725 3.344740 7.698448 38 H 11.127140 10.485693 9.398060 4.066481 5.633199 39 H 13.402255 12.556012 11.561391 5.818865 3.484594 40 H 12.634975 11.193366 10.589016 4.856653 3.491354 41 H 10.162379 8.782765 8.145475 2.467482 5.656102 42 H 4.210577 2.492611 2.049219 4.764980 11.966585 43 H 4.011319 3.242777 2.081802 4.627134 11.906986 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535530 1.567353 0.000000 16 C 3.962566 3.643645 3.527630 2.561685 1.397339 17 C 4.321322 4.574709 4.660742 3.838275 2.404175 18 C 4.698863 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836531 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510354 1.473170 2.442464 22 C 6.767763 5.515045 3.578949 2.564513 3.640918 23 C 8.806889 7.218509 5.641416 4.738767 5.883243 24 C 8.974036 7.624600 5.689293 4.788989 5.792472 25 C 10.328734 9.050326 7.007727 6.153477 7.062425 26 C 11.441266 10.018492 8.097788 7.286554 8.287255 27 C 12.703033 11.343855 9.339600 8.545735 9.479470 28 C 12.959988 11.785369 9.625547 8.829254 9.615495 29 C 11.995015 10.981010 8.733588 7.926253 8.588415 30 C 10.654065 9.608274 7.394743 6.553241 7.256780 31 C 14.330735 13.194674 10.999232 10.223309 10.967834 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155675 3.404446 3.747403 2.778407 2.175329 35 H 5.458408 6.302388 6.125851 5.454145 3.887052 36 H 5.843324 5.217542 2.930566 2.194422 2.681882 37 H 9.654524 7.955476 6.557259 5.689066 6.847429 38 H 11.415846 9.845779 8.110145 7.328400 8.435431 39 H 13.575836 12.131025 10.206403 9.435252 10.422360 40 H 12.383801 11.525612 9.208694 8.423849 8.950412 41 H 9.942352 9.061701 6.785498 5.939912 6.499674 42 H 3.744548 3.338443 1.088057 2.179312 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400438 1.364419 0.000000 21 C 3.575557 4.728977 5.031897 4.286621 3.005128 22 C 4.542742 5.742104 6.165864 5.524385 4.314037 23 C 6.509113 7.736571 8.338014 7.848765 6.698776 24 C 6.612704 7.740278 8.114299 7.460830 6.338339 25 C 7.918083 8.963345 9.218860 8.503306 7.448002 26 C 9.070649 10.160521 10.505134 9.842225 8.768894 27 C 10.293137 11.323677 11.579164 10.873471 9.851299 28 C 10.502788 11.427572 11.517022 10.733082 9.795348 29 C 9.532318 10.384471 10.362728 9.524629 8.637421 30 C 8.201824 9.107614 9.154048 8.336027 7.386563 31 C 11.862286 12.741455 12.770154 11.966745 11.077678 32 H 4.597010 4.653188 4.852106 4.853539 4.740924 33 H 3.998325 5.085269 6.027154 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905590 3.932129 2.699609 37 H 7.368915 8.601715 9.281333 8.861160 7.728440 38 H 9.135015 10.296111 10.773679 10.186398 9.068261 39 H 11.194598 12.254213 12.567304 11.893938 10.855611 40 H 9.929286 10.678604 10.518705 9.629460 8.837186 41 H 7.500174 8.329213 8.265384 7.391338 6.490458 42 H 4.044319 4.998005 5.092083 4.169037 2.930748 43 H 4.379760 5.607714 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726911 9.826872 9.942854 11.273784 33 H 4.648788 5.306273 6.699929 7.282970 8.733567 34 H 3.892989 4.636611 6.310916 6.641701 8.012578 35 H 6.067224 7.165141 9.292831 9.037015 10.083767 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697411 3.880043 6.081427 5.890109 7.081455 43 H 2.828945 3.538330 5.256483 5.446285 6.767958 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422071 13.663944 13.865459 12.852377 11.528244 33 H 9.589464 10.945735 11.504641 10.809029 9.434468 34 H 9.054433 10.332299 10.679874 9.820277 8.468723 35 H 11.375094 12.405034 12.283343 11.103576 9.947082 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245890 9.402203 9.547359 8.565585 7.282995 43 H 7.731349 8.995322 9.398634 8.628821 7.304443 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926460 4.161933 0.000000 34 H 12.066849 4.876000 3.505426 0.000000 35 H 13.494671 5.436333 6.991735 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527122 5.885847 37 H 6.590157 10.691902 7.331807 7.063761 10.222211 38 H 4.581907 12.432670 9.311372 8.993266 11.677606 39 H 2.669250 14.558607 11.667718 11.168316 13.400023 40 H 2.672855 13.185794 11.440801 10.317015 11.195642 41 H 4.600288 10.766897 8.997373 7.879567 9.036730 42 H 10.871580 4.586750 3.835745 4.494684 6.126285 43 H 10.777096 5.160474 2.783032 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547373 6.311429 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700721 7.058678 8.381347 10.315742 8.934416 43 H 3.403371 6.086116 7.641308 9.793917 9.193248 41 42 43 41 H 0.000000 42 H 6.583079 0.000000 43 H 6.829291 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410389 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158699297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709036331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000078 0.000046 -0.000027 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000000064 0.000000064 2 9 -0.000000446 -0.000000419 0.000000229 3 9 -0.000000706 0.000000165 -0.000000053 4 8 0.000000078 -0.000000006 -0.000000097 5 1 0.000000288 -0.000000081 0.000000044 6 7 -0.000000185 0.000000526 -0.000000262 7 7 -0.000000526 0.000000499 -0.000000344 8 7 -0.000000300 0.000000461 -0.000000174 9 7 0.000000196 0.000000007 -0.000000082 10 7 0.000000512 -0.000000471 0.000000262 11 6 -0.000000514 0.000000717 -0.000000283 12 6 -0.000000046 0.000000538 -0.000000231 13 6 -0.000000206 0.000000389 -0.000000185 14 6 0.000000027 0.000000505 -0.000000158 15 6 -0.000000314 -0.000000204 0.000000179 16 6 -0.000000302 -0.000000077 0.000000054 17 6 -0.000000583 -0.000000459 0.000000081 18 6 -0.000000790 -0.000000110 0.000000217 19 6 -0.000000842 -0.000000241 0.000000075 20 6 -0.000000723 0.000000096 -0.000000068 21 6 -0.000000155 0.000000063 -0.000000178 22 6 0.000000130 0.000000076 0.000000071 23 6 0.000000681 -0.000000040 -0.000000031 24 6 0.000000387 -0.000000241 0.000000241 25 6 0.000000435 -0.000000195 0.000000064 26 6 0.000000756 -0.000000230 -0.000000018 27 6 0.000000691 -0.000000243 0.000000181 28 6 0.000000479 -0.000000342 0.000000180 29 6 0.000000219 -0.000000297 0.000000192 30 6 0.000000203 -0.000000314 0.000000104 31 6 0.000000519 -0.000000478 0.000000095 32 1 -0.000000698 0.000000587 -0.000000269 33 1 0.000000163 0.000000527 -0.000000186 34 1 -0.000000098 -0.000000172 0.000000096 35 1 -0.000001025 -0.000000464 0.000000230 36 1 -0.000000297 0.000000102 -0.000000035 37 1 0.000000901 -0.000000136 0.000000041 38 1 0.000000912 -0.000000161 0.000000062 39 1 0.000000957 -0.000000305 0.000000111 40 1 0.000000014 -0.000000387 0.000000172 41 1 -0.000000013 -0.000000225 0.000000102 42 1 -0.000000341 0.000000507 -0.000000250 43 1 0.000000033 0.000000597 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001025 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000038 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 28 DE= 2.14D-11 DEPred=-1.16D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00074 0.00267 0.00533 0.00607 0.00895 Eigenvalues --- 0.01170 0.01392 0.01515 0.01588 0.01793 Eigenvalues --- 0.01815 0.01836 0.01970 0.02020 0.02056 Eigenvalues --- 0.02062 0.02123 0.02129 0.02164 0.02165 Eigenvalues --- 0.02169 0.02188 0.02195 0.02200 0.02201 Eigenvalues --- 0.02210 0.02315 0.02336 0.02445 0.02478 Eigenvalues --- 0.02500 0.03387 0.04611 0.05304 0.05544 Eigenvalues --- 0.05745 0.06333 0.06427 0.07262 0.07587 Eigenvalues --- 0.08164 0.08263 0.09309 0.12633 0.14147 Eigenvalues --- 0.15443 0.15746 0.15883 0.15935 0.15987 Eigenvalues --- 0.16000 0.16006 0.16011 0.16084 0.16122 Eigenvalues --- 0.16337 0.16648 0.19605 0.22005 0.22219 Eigenvalues --- 0.22912 0.23230 0.23248 0.23602 0.23647 Eigenvalues --- 0.23991 0.24509 0.24820 0.24927 0.24974 Eigenvalues --- 0.25023 0.25200 0.25881 0.26006 0.26189 Eigenvalues --- 0.27376 0.31142 0.33143 0.33914 0.34417 Eigenvalues --- 0.34577 0.34894 0.35062 0.35262 0.35298 Eigenvalues --- 0.35315 0.35391 0.35423 0.35519 0.35753 Eigenvalues --- 0.35959 0.36070 0.36700 0.37300 0.40482 Eigenvalues --- 0.40753 0.41107 0.41620 0.42342 0.42424 Eigenvalues --- 0.43178 0.43975 0.44816 0.45407 0.45507 Eigenvalues --- 0.46083 0.46447 0.46683 0.47456 0.48409 Eigenvalues --- 0.49565 0.51204 0.51854 0.52270 0.53520 Eigenvalues --- 0.53791 0.54486 0.54816 0.56232 0.57396 Eigenvalues --- 0.61118 0.67602 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.16244050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40660 0.59340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53924 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.00000 2.10388 A60 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 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0.00000 0.00000 -3.11741 D41 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 -0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00001 -0.00000 -0.00001 -3.00617 D47 -1.92978 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00001 -0.00000 -0.00001 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26744 D50 -0.86609 -0.00000 -0.00001 -0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00001 0.00000 -0.00001 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00005 0.00000 -0.00005 -2.96712 D80 0.17262 -0.00000 -0.00005 0.00000 -0.00005 0.17257 D81 0.19369 -0.00000 -0.00005 0.00000 -0.00005 0.19364 D82 -2.94980 -0.00000 -0.00005 0.00000 -0.00005 -2.94985 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00001 0.00000 -0.00001 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00001 0.00000 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.646152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083847 7.408587 1.301453 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705923 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209165 1.518911 7 7 0 4.790072 8.214295 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178041 15.967688 11 6 0 4.855794 7.563843 1.423997 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483153 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191950 17 6 0 0.638647 8.094486 2.203738 18 6 0 0.638879 9.495158 2.177026 19 6 0 1.427181 10.145331 3.095520 20 6 0 2.153025 9.479382 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215241 6.443642 12.212624 27 6 0 0.857601 6.921032 13.464290 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622572 9.153158 12.534086 30 6 0 0.980685 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962244 8.086604 0.483649 33 1 0 4.574571 5.079713 3.334966 34 1 0 1.295447 6.306356 3.159610 35 1 0 -0.023166 10.010610 1.482529 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460629 5.391819 12.104698 39 1 0 0.812966 6.251910 14.317338 40 1 0 0.390633 10.204676 12.668836 41 1 0 1.034876 9.330064 10.431273 42 1 0 4.729541 8.509730 5.044909 43 1 0 5.000983 6.799677 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024290 5.449542 4.138074 4.679069 7 N 6.491397 5.100491 3.470616 3.998482 4.632646 8 N 5.317809 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586173 11.713422 11.598238 11 C 7.237124 4.943599 4.665110 4.555451 5.105846 12 C 5.580279 5.179622 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097575 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442438 4.359704 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278001 26 C 4.687197 11.030521 8.429304 7.306326 7.219092 27 C 6.065418 12.208957 9.442360 8.645343 8.545560 28 C 6.766601 12.375464 9.301523 9.129897 9.028253 29 C 6.313870 11.389231 8.105411 8.394263 8.303381 30 C 5.003751 10.120483 6.907149 7.009426 6.932586 31 C 8.190933 13.688707 10.543685 10.554300 10.444384 32 H 8.269703 5.156699 5.204178 5.567089 6.051173 33 H 5.038788 5.591036 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417098 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217522 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094001 38 H 4.398594 11.097876 8.805082 7.151994 7.071875 39 H 6.757445 13.097917 10.465311 9.435296 9.331051 40 H 7.149426 11.715828 8.245319 9.025123 8.935050 41 H 4.950278 9.396660 5.974856 6.570534 6.508312 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670259 12.080823 16 C 4.034570 3.626498 3.383943 5.632833 12.978981 17 C 4.610844 4.169325 4.327232 6.712183 13.826953 18 C 5.335298 4.362100 4.820892 6.961696 13.814757 19 C 5.412011 3.913243 4.400701 6.210329 12.999961 20 C 4.899347 3.272984 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840684 10.125596 4.214259 3.511493 30 C 10.768598 9.523150 8.776186 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862065 4.024868 3.517126 5.827884 13.201355 35 H 6.133681 5.251469 5.824785 7.895459 14.509342 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696734 3.344740 7.698455 38 H 11.127167 10.485726 9.398096 4.066489 5.633198 39 H 13.402275 12.556035 11.561417 5.818868 3.484594 40 H 12.634962 11.193342 10.588996 4.856646 3.491354 41 H 10.162364 8.782739 8.145451 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962573 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605807 5.252873 4.377106 3.836531 2.391771 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703046 11.343872 9.339621 8.545739 9.479459 28 C 12.959990 11.785374 9.625551 8.829253 9.615487 29 C 11.995006 10.981004 8.733576 7.926247 8.588408 30 C 10.654055 9.608268 7.394731 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155683 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454145 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415875 9.845810 8.110186 7.328412 8.435421 39 H 13.575856 12.131048 10.206433 9.435258 10.422348 40 H 12.383782 11.525598 9.208671 8.423841 8.950408 41 H 9.942332 9.061684 6.785469 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736553 8.337996 7.848751 6.698768 24 C 6.612691 7.740261 8.114282 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070626 10.160489 10.505102 9.842205 8.768885 27 C 10.293114 11.323646 11.579132 10.873450 9.851289 28 C 10.502775 11.427553 11.517000 10.733065 9.795338 29 C 9.532314 10.384466 10.362718 9.524617 8.637411 30 C 8.201822 9.107611 9.154040 8.336017 7.386554 31 C 11.862273 12.741436 12.770131 11.966726 11.077667 32 H 4.597017 4.653198 4.852116 4.853544 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368899 8.601695 9.281313 8.861145 7.728432 38 H 9.134985 10.296070 10.773641 10.186377 9.068255 39 H 11.194570 12.254174 12.567265 11.893914 10.855601 40 H 9.929289 10.678609 10.518703 9.629451 8.837175 41 H 7.500183 8.329224 8.265390 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012567 35 H 6.067218 7.165128 9.292808 9.036993 10.083742 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199339 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188697 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828947 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865459 12.852366 11.528233 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054410 10.332277 10.679863 9.820277 8.468725 35 H 11.375054 12.404993 12.283315 11.103563 9.947073 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892100 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547363 8.565569 7.282978 43 H 7.731385 8.995353 9.398644 8.628811 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876008 3.505432 0.000000 35 H 13.494641 5.436347 6.991742 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590164 10.691907 7.331818 7.063745 10.222186 38 H 4.581906 12.432696 9.311403 8.993234 11.677558 39 H 2.669250 14.558625 11.667742 11.168287 13.399973 40 H 2.672855 13.185774 11.440791 10.317023 11.195640 41 H 4.600288 10.766876 8.997360 7.879580 9.036737 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240900 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381395 10.315777 8.934385 43 H 3.403370 6.086133 7.641366 9.793960 9.193223 41 42 43 41 H 0.000000 42 H 6.583040 0.000000 43 H 6.829258 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159274839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709612304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000046 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000000013 0.000000017 2 9 -0.000000473 -0.000000429 0.000000221 3 9 -0.000000676 0.000000214 -0.000000032 4 8 0.000000195 0.000000108 -0.000000049 5 1 0.000000183 -0.000000087 0.000000028 6 7 -0.000000225 0.000000531 -0.000000243 7 7 -0.000000530 0.000000543 -0.000000277 8 7 -0.000000224 0.000000524 -0.000000191 9 7 0.000000154 -0.000000048 0.000000019 10 7 0.000000522 -0.000000501 0.000000205 11 6 -0.000000508 0.000000612 -0.000000232 12 6 -0.000000069 0.000000527 -0.000000269 13 6 -0.000000185 0.000000453 -0.000000230 14 6 -0.000000102 0.000000239 -0.000000091 15 6 -0.000000350 -0.000000063 0.000000030 16 6 -0.000000300 -0.000000139 0.000000078 17 6 -0.000000549 -0.000000296 0.000000134 18 6 -0.000000823 -0.000000289 0.000000170 19 6 -0.000000895 -0.000000142 0.000000045 20 6 -0.000000698 -0.000000028 -0.000000038 21 6 -0.000000083 0.000000055 -0.000000055 22 6 0.000000170 0.000000020 0.000000013 23 6 0.000000668 -0.000000098 0.000000006 24 6 0.000000419 -0.000000124 0.000000046 25 6 0.000000450 -0.000000204 0.000000093 26 6 0.000000735 -0.000000211 0.000000062 27 6 0.000000757 -0.000000309 0.000000118 28 6 0.000000489 -0.000000364 0.000000147 29 6 0.000000197 -0.000000310 0.000000129 30 6 0.000000191 -0.000000269 0.000000093 31 6 0.000000484 -0.000000405 0.000000248 32 1 -0.000000699 0.000000590 -0.000000262 33 1 0.000000185 0.000000500 -0.000000221 34 1 -0.000000091 -0.000000164 0.000000078 35 1 -0.000000993 -0.000000440 0.000000216 36 1 -0.000000296 0.000000096 -0.000000032 37 1 0.000000901 -0.000000127 0.000000043 38 1 0.000000935 -0.000000157 0.000000063 39 1 0.000000965 -0.000000302 0.000000132 40 1 -0.000000005 -0.000000370 0.000000178 41 1 -0.000000031 -0.000000239 0.000000107 42 1 -0.000000358 0.000000535 -0.000000234 43 1 0.000000029 0.000000582 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000993 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000011 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 DE= -3.09D-11 DEPred=-1.65D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00074 0.00240 0.00534 0.00609 0.00904 Eigenvalues --- 0.01175 0.01392 0.01515 0.01587 0.01793 Eigenvalues --- 0.01816 0.01837 0.01976 0.02021 0.02056 Eigenvalues --- 0.02062 0.02123 0.02129 0.02163 0.02165 Eigenvalues --- 0.02169 0.02189 0.02195 0.02200 0.02202 Eigenvalues --- 0.02212 0.02315 0.02335 0.02446 0.02478 Eigenvalues --- 0.02499 0.03396 0.04621 0.05301 0.05542 Eigenvalues --- 0.05758 0.06321 0.06431 0.07276 0.07595 Eigenvalues --- 0.08164 0.08257 0.09312 0.12634 0.14152 Eigenvalues --- 0.15458 0.15761 0.15892 0.15936 0.15987 Eigenvalues --- 0.15999 0.16006 0.16011 0.16085 0.16115 Eigenvalues --- 0.16336 0.16676 0.19637 0.22011 0.22219 Eigenvalues --- 0.22925 0.23236 0.23281 0.23601 0.23645 Eigenvalues --- 0.23991 0.24512 0.24809 0.24924 0.24985 Eigenvalues --- 0.25034 0.25205 0.25882 0.26007 0.26171 Eigenvalues --- 0.27374 0.31164 0.33103 0.33937 0.34418 Eigenvalues --- 0.34562 0.34895 0.35058 0.35261 0.35296 Eigenvalues --- 0.35312 0.35392 0.35419 0.35521 0.35754 Eigenvalues --- 0.35968 0.36077 0.36668 0.37367 0.40426 Eigenvalues --- 0.40754 0.41122 0.41629 0.42344 0.42457 Eigenvalues --- 0.43091 0.43968 0.44817 0.45408 0.45505 Eigenvalues --- 0.46085 0.46440 0.46692 0.47477 0.48408 Eigenvalues --- 0.49562 0.51217 0.51833 0.52263 0.53371 Eigenvalues --- 0.53736 0.54481 0.54789 0.56239 0.57233 Eigenvalues --- 0.61100 0.67635 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.19166003D-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: 0.82394 0.17606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 -0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 -0.00000 0.00000 -0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 -0.00000 0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 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0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 -0.00000 0.00000 -0.00000 0.10056 D65 0.09675 0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 0.00000 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-0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.137820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083845 7.408592 1.301450 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705919 5.902439 5.080487 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790327 6.209162 1.518912 7 7 0 4.790074 8.214292 2.570609 8 7 0 4.681792 7.206341 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112506 9.178039 15.967689 11 6 0 4.855795 7.563840 1.423999 12 6 0 4.670872 6.022912 2.818364 13 6 0 4.425363 7.483150 4.851301 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389150 3.191948 17 6 0 0.638650 8.094490 2.203736 18 6 0 0.638883 9.495162 2.177024 19 6 0 1.427186 10.145333 3.095519 20 6 0 2.153028 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215253 6.443643 12.212626 27 6 0 0.857613 6.921033 13.464292 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622561 9.153155 12.534085 30 6 0 0.980675 8.665579 11.286987 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962246 8.086601 0.483650 33 1 0 4.574566 5.079711 3.334967 34 1 0 1.295445 6.306359 3.159608 35 1 0 -0.023160 10.010615 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460650 5.391823 12.104701 39 1 0 0.812986 6.251913 14.317342 40 1 0 0.390615 10.204672 12.668833 41 1 0 1.034858 9.330061 10.431270 42 1 0 4.729541 8.509727 5.044910 43 1 0 5.000980 6.799673 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024289 5.449543 4.138074 4.679069 7 N 6.491396 5.100490 3.470617 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350052 14.772621 11.586174 11.713421 11.598237 11 C 7.237123 4.943598 4.665111 4.555450 5.105847 12 C 5.580277 5.179621 4.879062 2.998793 3.682590 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902541 7.084263 6.353099 6.278001 26 C 4.687197 11.030528 8.429302 7.306326 7.219093 27 C 6.065417 12.208963 9.442360 8.645343 8.545561 28 C 6.766601 12.375467 9.301523 9.129897 9.028253 29 C 6.313870 11.389231 8.105413 8.394263 8.303379 30 C 5.003751 10.120483 6.907151 7.009426 6.932584 31 C 8.190933 13.688710 10.543686 10.554300 10.444384 32 H 8.269703 5.156697 5.204179 5.567089 6.051174 33 H 5.038786 5.591035 5.505777 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417098 2.022427 35 H 8.148649 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398593 11.097885 8.805079 7.151993 7.071877 39 H 6.757445 13.097926 10.465309 9.435296 9.331053 40 H 7.149425 11.715826 8.245322 9.025123 8.935047 41 H 4.950277 9.396656 5.974860 6.570534 6.508309 42 H 4.901823 6.196343 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217154 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626498 3.383943 5.632835 12.978983 17 C 4.610843 4.169325 4.327231 6.712185 13.826956 18 C 5.335297 4.362100 4.820891 6.961698 13.814761 19 C 5.412010 3.913242 4.400701 6.210331 12.999965 20 C 4.899347 3.272984 3.448522 5.075149 12.145064 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277929 10.434704 9.440928 3.712326 4.831186 27 C 12.596234 11.653717 10.710033 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139663 10.840686 10.125597 4.214260 3.511493 30 C 10.768600 9.523153 8.776187 2.830230 4.833904 31 C 14.398980 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862064 4.024868 3.517126 5.827885 13.201356 35 H 6.133680 5.251468 5.824784 7.895462 14.509346 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870244 7.696732 3.344740 7.698454 38 H 11.127162 10.485720 9.398090 4.066488 5.633199 39 H 13.402272 12.556031 11.561413 5.818868 3.484594 40 H 12.634964 11.193346 10.588999 4.856647 3.491354 41 H 10.162367 8.782744 8.145455 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643650 3.527632 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391771 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640913 23 C 8.806895 7.218517 5.641424 4.738768 5.883236 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050331 7.007734 6.153478 7.062419 26 C 11.441279 10.018507 8.097808 7.286559 8.287246 27 C 12.703044 11.343869 9.339617 8.545738 9.479461 28 C 12.959990 11.785373 9.625551 8.829254 9.615488 29 C 11.995007 10.981005 8.733578 7.926248 8.588409 30 C 10.654057 9.608269 7.394733 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302394 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930564 2.194421 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415870 9.845805 8.110179 7.328410 8.435422 39 H 13.575852 12.131044 10.206427 9.435257 10.422350 40 H 12.383785 11.525601 9.208675 8.423842 8.950408 41 H 9.942336 9.061687 6.785475 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736556 8.337999 7.848754 6.698770 24 C 6.612693 7.740264 8.114285 7.460819 6.338333 25 C 7.918072 8.963330 9.218843 8.503294 7.447995 26 C 9.070630 10.160494 10.505108 9.842209 8.768887 27 C 10.293118 11.323651 11.579137 10.873453 9.851291 28 C 10.502777 11.427556 11.517003 10.733068 9.795340 29 C 9.532315 10.384466 10.362719 9.524619 8.637413 30 C 8.201822 9.107611 9.154041 8.336018 7.386556 31 C 11.862275 12.741439 12.770135 11.966729 11.077669 32 H 4.597017 4.653197 4.852115 4.853544 4.740926 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368902 8.601699 9.281316 8.861148 7.728434 38 H 9.134991 10.296077 10.773647 10.186381 9.068256 39 H 11.194575 12.254180 12.567271 11.893918 10.855603 40 H 9.929288 10.678607 10.518703 9.629452 8.837176 41 H 7.500181 8.329222 8.265388 7.391335 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733574 34 H 3.892986 4.636605 6.310905 6.641691 8.012568 35 H 6.067219 7.165130 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878246 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538337 5.256497 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663953 13.865459 12.852368 11.528235 33 H 9.589480 10.945750 11.504647 10.809026 9.434465 34 H 9.054414 10.332281 10.679865 9.820277 8.468724 35 H 11.375061 12.404999 12.283319 11.103565 9.947074 36 H 6.241206 7.311720 7.303597 6.217306 4.921498 37 H 2.892100 4.220926 5.258385 5.288548 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245913 9.402222 9.547362 8.565572 7.282982 43 H 7.731378 8.995348 9.398642 8.628813 7.304433 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876007 3.505431 0.000000 35 H 13.494646 5.436346 6.991741 4.274675 0.000000 36 H 8.619623 6.649202 5.427860 4.527121 5.885844 37 H 6.590163 10.691906 7.331816 7.063748 10.222190 38 H 4.581907 12.432692 9.311398 8.993239 11.677566 39 H 2.669250 14.558622 11.667738 11.168292 13.399981 40 H 2.672855 13.185777 11.440793 10.317021 11.195640 41 H 4.600288 10.766880 8.997362 7.879578 9.036735 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118546 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381386 10.315771 8.934390 43 H 3.403370 6.086130 7.641356 9.793952 9.193227 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829264 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158976129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709313530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3306 2643. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 0.000000012 0.000000039 2 9 -0.000000493 -0.000000442 0.000000201 3 9 -0.000000720 0.000000173 -0.000000089 4 8 0.000000198 0.000000117 -0.000000054 5 1 0.000000182 -0.000000087 0.000000034 6 7 -0.000000222 0.000000560 -0.000000230 7 7 -0.000000538 0.000000566 -0.000000268 8 7 -0.000000228 0.000000507 -0.000000199 9 7 0.000000126 0.000000063 0.000000098 10 7 0.000000513 -0.000000489 0.000000235 11 6 -0.000000506 0.000000572 -0.000000254 12 6 -0.000000062 0.000000524 -0.000000271 13 6 -0.000000197 0.000000452 -0.000000213 14 6 -0.000000083 0.000000217 -0.000000151 15 6 -0.000000382 0.000000030 -0.000000009 16 6 -0.000000276 -0.000000144 0.000000122 17 6 -0.000000530 -0.000000303 0.000000147 18 6 -0.000000782 -0.000000181 0.000000199 19 6 -0.000000859 -0.000000337 0.000000101 20 6 -0.000000714 0.000000045 -0.000000044 21 6 -0.000000059 0.000000103 -0.000000123 22 6 0.000000181 -0.000000103 -0.000000068 23 6 0.000000666 -0.000000061 0.000000014 24 6 0.000000403 -0.000000274 0.000000144 25 6 0.000000453 -0.000000200 0.000000084 26 6 0.000000733 -0.000000194 0.000000038 27 6 0.000000765 -0.000000366 0.000000089 28 6 0.000000491 -0.000000365 0.000000138 29 6 0.000000209 -0.000000282 0.000000096 30 6 0.000000199 -0.000000297 0.000000099 31 6 0.000000479 -0.000000398 0.000000265 32 1 -0.000000701 0.000000591 -0.000000253 33 1 0.000000185 0.000000506 -0.000000225 34 1 -0.000000093 -0.000000169 0.000000071 35 1 -0.000001005 -0.000000447 0.000000216 36 1 -0.000000296 0.000000123 -0.000000017 37 1 0.000000902 -0.000000108 0.000000033 38 1 0.000000919 -0.000000153 0.000000064 39 1 0.000000949 -0.000000305 0.000000142 40 1 0.000000004 -0.000000356 0.000000188 41 1 -0.000000020 -0.000000221 0.000000103 42 1 -0.000000356 0.000000539 -0.000000232 43 1 0.000000034 0.000000580 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001005 RMS 0.000000368 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 0.000000027 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 30 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00076 0.00262 0.00534 0.00609 0.00890 Eigenvalues --- 0.01164 0.01392 0.01515 0.01589 0.01793 Eigenvalues --- 0.01816 0.01836 0.01971 0.02020 0.02056 Eigenvalues --- 0.02062 0.02124 0.02129 0.02163 0.02165 Eigenvalues --- 0.02169 0.02188 0.02195 0.02200 0.02202 Eigenvalues --- 0.02212 0.02316 0.02336 0.02445 0.02478 Eigenvalues --- 0.02499 0.03401 0.04611 0.05301 0.05541 Eigenvalues --- 0.05746 0.06321 0.06430 0.07268 0.07600 Eigenvalues --- 0.08164 0.08257 0.09313 0.12633 0.14182 Eigenvalues --- 0.15439 0.15734 0.15885 0.15940 0.15985 Eigenvalues --- 0.16000 0.16007 0.16011 0.16086 0.16118 Eigenvalues --- 0.16340 0.16631 0.19642 0.21996 0.22186 Eigenvalues --- 0.22922 0.23232 0.23259 0.23604 0.23638 Eigenvalues --- 0.23991 0.24514 0.24829 0.24929 0.24984 Eigenvalues --- 0.25031 0.25204 0.25883 0.25981 0.26151 Eigenvalues --- 0.27379 0.31230 0.33101 0.33881 0.34420 Eigenvalues --- 0.34539 0.34896 0.35019 0.35262 0.35292 Eigenvalues --- 0.35312 0.35393 0.35430 0.35525 0.35752 Eigenvalues --- 0.35965 0.36055 0.36703 0.37315 0.40412 Eigenvalues --- 0.40745 0.41165 0.41645 0.42346 0.42479 Eigenvalues --- 0.43089 0.43989 0.44819 0.45394 0.45501 Eigenvalues --- 0.46070 0.46426 0.46672 0.47484 0.48418 Eigenvalues --- 0.49521 0.51205 0.51889 0.52272 0.53393 Eigenvalues --- 0.53723 0.54495 0.54928 0.56255 0.57336 Eigenvalues --- 0.61126 0.67534 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.52380534D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.57691171D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11873 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 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0.12737 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 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-0.00006 -0.00006 0.19359 D82 -2.94984 -0.00000 0.00000 -0.00006 -0.00006 -2.94990 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.636587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190913 5.320774 7.767732 2 9 0 -0.083851 7.408561 1.301462 3 9 0 3.023823 10.139022 4.855563 4 8 0 2.705941 5.902438 5.080490 5 1 0 1.753022 5.744097 5.047658 6 7 0 4.790336 6.209179 1.518909 7 7 0 4.790064 8.214310 2.570604 8 7 0 4.681797 7.206358 3.464336 9 7 0 1.891365 7.702488 8.786325 10 7 0 -0.112502 9.178049 15.967686 11 6 0 4.855789 7.563857 1.423994 12 6 0 4.670887 6.022928 2.818361 13 6 0 4.425369 7.483166 4.851298 14 6 0 2.925411 7.294827 5.180927 15 6 0 2.069765 8.089607 4.135561 16 6 0 1.313788 7.389134 3.191955 17 6 0 0.638640 8.094466 2.203744 18 6 0 0.638860 9.495138 2.177030 19 6 0 1.427159 10.145318 3.095522 20 6 0 2.153011 9.479376 4.039608 21 6 0 2.572281 7.821418 6.510675 22 6 0 2.210274 7.097096 7.635762 23 6 0 1.754875 5.480945 9.399411 24 6 0 1.646972 6.822426 9.771882 25 6 0 1.277029 7.306403 11.109502 26 6 0 1.215187 6.443631 12.212614 27 6 0 0.857547 6.921024 13.464279 28 6 0 0.557677 8.280377 13.629491 29 6 0 0.622625 9.153169 12.534094 30 6 0 0.980736 8.665589 11.286997 31 6 0 0.188212 8.776326 14.918940 32 1 0 4.962231 8.086618 0.483645 33 1 0 4.574593 5.079727 3.334966 34 1 0 1.295456 6.306342 3.159615 35 1 0 -0.023191 10.010585 1.482535 36 1 0 2.585217 8.898027 6.640209 37 1 0 1.578066 4.605295 10.009648 38 1 0 1.460528 5.391799 12.104681 39 1 0 0.812870 6.251895 14.317319 40 1 0 0.390728 10.204696 12.668850 41 1 0 1.034968 9.330079 10.431289 42 1 0 4.729537 8.509746 5.044905 43 1 0 5.000994 6.799695 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165617 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492052 4.578996 0.966543 0.000000 6 N 6.825984 5.024291 5.449541 4.138074 4.679065 7 N 6.491401 5.100491 3.470614 3.998481 4.632642 8 N 5.317815 5.237396 3.644847 2.866386 3.636322 9 N 2.607648 7.746680 4.761308 4.199634 4.222804 10 N 9.350055 14.772611 11.586168 11.713423 11.598242 11 C 7.237127 4.943599 4.665108 4.555450 5.105842 12 C 5.580284 5.179624 4.879061 2.998793 3.682587 13 C 4.263136 5.739335 3.002985 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097569 2.351114 3.640562 2.777575 2.518473 17 C 6.407877 1.344088 4.111137 4.165860 3.854079 18 C 7.147736 2.375444 3.643785 5.060671 4.853058 19 C 6.759371 3.604392 2.376366 4.855658 4.825740 20 C 5.585187 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861859 2.883501 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863966 2.956005 23 C 1.696514 8.524870 6.629816 4.442439 4.359703 24 C 2.562703 8.665294 6.088162 4.896626 4.846889 25 C 3.993160 9.902529 7.084262 6.353100 6.278003 26 C 4.687198 11.030495 8.429310 7.306328 7.219087 27 C 6.065419 12.208933 9.442365 8.645345 8.545557 28 C 6.766603 12.375457 9.301519 9.129898 9.028257 29 C 6.313872 11.389240 8.105399 8.394264 8.303391 30 C 5.003753 10.120493 6.907138 7.009426 6.932597 31 C 8.190935 13.688700 10.543680 10.554302 10.444389 32 H 8.269705 5.156697 5.204176 5.567088 6.051168 33 H 5.038795 5.591039 5.505776 2.686181 3.366892 34 H 4.796658 2.563223 4.533533 2.417099 2.022422 35 H 8.148637 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151801 2.217522 3.379474 3.629882 37 H 2.431805 9.297999 7.699152 5.220276 5.093999 38 H 4.398595 11.097838 8.805097 7.151997 7.071863 39 H 6.757446 13.097883 10.465319 9.435298 9.331044 40 H 7.149428 11.715849 8.245299 9.025123 8.935064 41 H 4.950280 9.396687 5.974835 6.570534 6.508329 42 H 4.901831 6.196345 2.366401 3.300646 4.063061 43 H 3.913214 6.610166 3.930826 2.496535 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544104 14.298453 13.535384 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453430 12 C 1.318156 2.208561 1.348298 6.794355 14.343651 13 C 3.586232 2.422630 1.437373 4.685480 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363521 15 C 4.217154 3.140807 2.837848 4.670257 12.080818 16 C 4.034571 3.626498 3.383944 5.632829 12.978976 17 C 4.610845 4.169325 4.327233 6.712178 13.826947 18 C 5.335298 4.362100 4.820893 6.961691 13.814748 19 C 5.412011 3.913242 4.400702 6.210325 12.999952 20 C 4.899347 3.272982 3.448522 5.075146 12.145056 21 C 5.695333 4.538402 3.756134 2.378313 9.923888 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957152 6.838789 2.308627 7.765173 24 C 8.852591 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388489 26 C 11.277942 10.434721 9.440948 3.712330 4.831187 27 C 12.596246 11.653730 10.710049 4.854144 3.507450 28 C 12.995055 11.841303 11.022352 5.056573 2.592704 29 C 12.139654 10.840671 10.125584 4.214255 3.511493 30 C 10.768591 9.523137 8.776174 2.830224 4.833905 31 C 14.398980 13.189932 12.404235 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330941 33 H 2.149482 3.233619 2.133258 6.617848 14.083704 34 H 3.862065 4.024868 3.517128 5.827881 13.201353 35 H 6.133682 5.251469 5.824786 7.895453 14.509331 36 H 6.190328 4.678729 4.164560 2.552755 9.713801 37 H 9.218664 8.870248 7.696739 3.344740 7.698462 38 H 11.127188 10.485753 9.398126 4.066497 5.633198 39 H 13.402290 12.556053 11.561438 5.818872 3.484595 40 H 12.634948 11.193319 10.588975 4.856640 3.491355 41 H 10.162348 8.782714 8.145427 2.467463 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966583 43 H 4.011318 3.242778 2.081802 4.627147 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573795 2.535532 1.567353 0.000000 16 C 3.962572 3.643653 3.527633 2.561685 1.397339 17 C 4.321331 4.574718 4.660745 3.838275 2.404175 18 C 4.698872 5.359551 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836530 2.391771 20 C 4.220859 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641433 4.738769 5.883230 24 C 8.974043 7.624612 5.689307 4.788991 5.792462 25 C 10.328739 9.050336 7.007739 6.153478 7.062414 26 C 11.441293 10.018524 8.097832 7.286565 8.287239 27 C 12.703055 11.343883 9.339636 8.545742 9.479453 28 C 12.959989 11.785376 9.625552 8.829253 9.615483 29 C 11.994995 10.980997 8.733563 7.926243 8.588407 30 C 10.654045 9.608260 7.394717 6.553231 7.256775 31 C 14.330733 13.194680 10.999236 10.223307 10.967820 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996811 34 H 4.155682 3.404455 3.747407 2.778408 2.175329 35 H 5.458420 6.302397 6.125855 5.454145 3.887051 36 H 5.843321 5.217541 2.930562 2.194421 2.681883 37 H 9.654533 7.955490 6.557275 5.689066 6.847416 38 H 11.415897 9.845835 8.110220 7.328423 8.435415 39 H 13.575871 12.131066 10.206456 9.435264 10.422340 40 H 12.383763 11.525583 9.208647 8.423832 8.950408 41 H 9.942312 9.061667 6.785441 5.939893 6.499674 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509091 7.736543 8.337986 7.848744 6.698764 24 C 6.612686 7.740254 8.114274 7.460811 6.338329 25 C 7.918065 8.963320 9.218832 8.503284 7.447989 26 C 9.070611 10.160469 10.505083 9.842194 8.768881 27 C 10.293101 11.323627 11.579113 10.873438 9.851284 28 C 10.502770 11.427546 11.516991 10.733056 9.795332 29 C 9.532318 10.384471 10.362720 9.524614 8.637406 30 C 8.201827 9.107617 9.154044 8.336015 7.386550 31 C 11.862268 12.741429 12.770122 11.966718 11.077661 32 H 4.597016 4.653197 4.852115 4.853543 4.740924 33 H 3.998333 5.085277 6.027161 5.968575 5.071242 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932129 2.699609 37 H 7.368891 8.601684 9.281302 8.861138 7.728428 38 H 9.134965 10.296041 10.773615 10.186364 9.068253 39 H 11.194551 12.254147 12.567240 11.893899 10.855595 40 H 9.929299 10.678623 10.518713 9.629451 8.837169 41 H 7.500198 8.329244 8.265405 7.391340 6.490446 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534070 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020972 4.729143 3.021942 2.507408 1.401804 27 C 7.218284 5.986024 4.404789 3.777130 2.422696 28 C 7.412611 6.328983 5.211878 4.265364 2.795789 29 C 6.469644 5.544522 4.959178 3.756523 2.422448 30 C 5.104791 4.159742 3.782093 2.477235 1.402384 31 C 8.791732 7.742948 6.616582 5.695429 4.225875 32 H 6.489012 7.726913 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699946 7.282983 8.733580 34 H 3.892985 4.636601 6.310895 6.641684 8.012562 35 H 6.067217 7.165123 9.292797 9.036983 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499156 1.081857 2.230908 2.931942 38 H 6.199351 4.841632 2.722696 2.742883 2.165586 39 H 8.154914 6.878250 5.066316 4.656419 3.408449 40 H 6.954301 6.188692 5.904570 4.627129 3.408402 41 H 4.473321 3.765970 4.049551 2.664149 2.147983 42 H 2.697412 3.880052 6.081445 5.890124 7.081467 43 H 2.828948 3.538344 5.256511 5.446308 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422095 13.663963 13.865457 12.852355 11.528222 33 H 9.589498 10.945765 11.504652 10.809021 9.434459 34 H 9.054395 10.332264 10.679860 9.820283 8.468732 35 H 11.375031 12.404969 12.283304 11.103566 9.947078 36 H 6.241213 7.311724 7.303593 6.217294 4.921486 37 H 2.892096 4.220927 5.258392 5.288559 4.298188 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245940 9.402244 9.547363 8.565551 7.282960 43 H 7.731412 8.995375 9.398648 8.628796 7.304415 31 32 33 34 35 31 C 0.000000 32 H 15.219878 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066836 4.876006 3.505435 0.000000 35 H 13.494631 5.436347 6.991744 4.274674 0.000000 36 H 8.619619 6.649199 5.427860 4.527123 5.885845 37 H 6.590170 10.691909 7.331823 7.063737 10.222174 38 H 4.581906 12.432717 9.311428 8.993211 11.677525 39 H 2.669250 14.558638 11.667760 11.168268 13.399941 40 H 2.672855 13.185754 11.440779 10.317037 11.195653 41 H 4.600288 10.766857 8.997346 7.879598 9.036757 42 H 10.871580 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160475 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589311 2.240886 0.000000 39 H 8.311514 4.674703 2.460689 0.000000 40 H 6.547342 6.311452 4.962533 4.303520 0.000000 41 H 4.118523 4.774549 4.300162 4.962436 2.487304 42 H 2.700716 7.058695 8.381435 10.315805 8.934353 43 H 3.403367 6.086143 7.641413 9.793993 9.193194 41 42 43 41 H 0.000000 42 H 6.583002 0.000000 43 H 6.829223 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160279445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710617101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000050 -0.000030 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2528 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2489. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1920 45. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 0.000000002 -0.000000071 2 9 -0.000000457 -0.000000419 0.000000238 3 9 -0.000000695 0.000000195 -0.000000044 4 8 0.000000181 0.000000087 -0.000000075 5 1 0.000000220 -0.000000047 0.000000039 6 7 -0.000000209 0.000000512 -0.000000271 7 7 -0.000000523 0.000000545 -0.000000240 8 7 -0.000000261 0.000000534 -0.000000274 9 7 0.000000179 -0.000000208 -0.000000002 10 7 0.000000529 -0.000000510 0.000000185 11 6 -0.000000517 0.000000625 -0.000000219 12 6 -0.000000071 0.000000523 -0.000000189 13 6 -0.000000127 0.000000464 -0.000000215 14 6 -0.000000141 0.000000073 -0.000000024 15 6 -0.000000288 -0.000000086 0.000000112 16 6 -0.000000394 -0.000000185 -0.000000062 17 6 -0.000000565 -0.000000326 0.000000132 18 6 -0.000000882 -0.000000431 0.000000096 19 6 -0.000000872 0.000000072 0.000000075 20 6 -0.000000596 0.000000037 0.000000037 21 6 -0.000000132 0.000000055 0.000000104 22 6 0.000000174 0.000000115 0.000000041 23 6 0.000000665 -0.000000062 0.000000028 24 6 0.000000430 0.000000047 -0.000000062 25 6 0.000000455 -0.000000181 0.000000050 26 6 0.000000730 -0.000000206 0.000000113 27 6 0.000000736 -0.000000210 0.000000162 28 6 0.000000504 -0.000000374 0.000000091 29 6 0.000000189 -0.000000377 0.000000178 30 6 0.000000168 -0.000000248 0.000000133 31 6 0.000000498 -0.000000427 0.000000196 32 1 -0.000000696 0.000000597 -0.000000280 33 1 0.000000172 0.000000500 -0.000000231 34 1 -0.000000080 -0.000000172 0.000000093 35 1 -0.000001010 -0.000000410 0.000000195 36 1 -0.000000293 0.000000070 -0.000000054 37 1 0.000000891 -0.000000162 0.000000066 38 1 0.000000962 -0.000000175 0.000000054 39 1 0.000000979 -0.000000289 0.000000113 40 1 -0.000000007 -0.000000412 0.000000169 41 1 -0.000000043 -0.000000266 0.000000122 42 1 -0.000000363 0.000000545 -0.000000240 43 1 0.000000012 0.000000587 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001010 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 DE= -4.73D-11 DEPred=-5.64D-12 R= 8.39D+00 Trust test= 8.39D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00068 0.00239 0.00535 0.00608 0.00900 Eigenvalues --- 0.01162 0.01393 0.01518 0.01587 0.01793 Eigenvalues --- 0.01819 0.01839 0.01984 0.02023 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02160 0.02165 Eigenvalues --- 0.02169 0.02191 0.02195 0.02200 0.02205 Eigenvalues --- 0.02218 0.02317 0.02334 0.02446 0.02478 Eigenvalues --- 0.02498 0.03406 0.04622 0.05294 0.05537 Eigenvalues --- 0.05776 0.06332 0.06442 0.07296 0.07565 Eigenvalues --- 0.08165 0.08253 0.09312 0.12633 0.14160 Eigenvalues --- 0.15445 0.15752 0.15892 0.15933 0.15985 Eigenvalues --- 0.15998 0.16008 0.16012 0.16081 0.16115 Eigenvalues --- 0.16341 0.16694 0.19611 0.22001 0.22157 Eigenvalues --- 0.22933 0.23239 0.23289 0.23603 0.23646 Eigenvalues --- 0.23993 0.24513 0.24826 0.24929 0.24994 Eigenvalues --- 0.25032 0.25208 0.25885 0.25972 0.26168 Eigenvalues --- 0.27380 0.31279 0.33084 0.33925 0.34421 Eigenvalues --- 0.34546 0.34894 0.35041 0.35260 0.35299 Eigenvalues --- 0.35315 0.35394 0.35436 0.35524 0.35754 Eigenvalues --- 0.35974 0.36074 0.36692 0.37410 0.40422 Eigenvalues --- 0.40747 0.41139 0.41636 0.42345 0.42516 Eigenvalues --- 0.43127 0.43998 0.44821 0.45388 0.45489 Eigenvalues --- 0.46103 0.46435 0.46693 0.47507 0.48418 Eigenvalues --- 0.49463 0.51173 0.51815 0.52264 0.53420 Eigenvalues --- 0.53732 0.54481 0.54885 0.56246 0.57109 Eigenvalues --- 0.61115 0.67654 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.91529225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31485 0.68515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 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0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 0.00000 2.07340 A61 2.08915 -0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 0.00000 2.09631 A65 2.09189 -0.00000 -0.00000 0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 -0.00000 0.00000 -0.00000 2.09499 A67 2.08968 0.00000 -0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 -0.00000 0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 0.00000 2.10270 A73 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 -0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 -0.00000 0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 -0.00000 0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 -0.00000 0.00000 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-0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.388497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320774 7.767732 2 9 0 -0.083848 7.408583 1.301456 3 9 0 3.023837 10.139020 4.855565 4 8 0 2.705927 5.902439 5.080488 5 1 0 1.753007 5.744103 5.047658 6 7 0 4.790330 6.209168 1.518910 7 7 0 4.790070 8.214298 2.570606 8 7 0 4.681794 7.206346 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112506 9.178043 15.967687 11 6 0 4.855792 7.563846 1.423996 12 6 0 4.670877 6.022917 2.818362 13 6 0 4.425366 7.483155 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389145 3.191951 17 6 0 0.638646 8.094482 2.203740 18 6 0 0.638875 9.495154 2.177027 19 6 0 1.427177 10.145328 3.095521 20 6 0 2.153023 9.479380 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215231 6.443640 12.212622 27 6 0 0.857591 6.921030 13.464288 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622581 9.153160 12.534087 30 6 0 0.980694 8.665582 11.286990 31 6 0 0.188209 8.776322 14.918941 32 1 0 4.962240 8.086607 0.483648 33 1 0 4.574575 5.079716 3.334966 34 1 0 1.295448 6.306353 3.159612 35 1 0 -0.023171 10.010606 1.482531 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460611 5.391816 12.104695 39 1 0 0.812948 6.251907 14.317335 40 1 0 0.390650 10.204680 12.668838 41 1 0 1.034893 9.330066 10.431276 42 1 0 4.729541 8.509733 5.044908 43 1 0 5.000986 6.799680 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825982 5.024291 5.449541 4.138074 4.679068 7 N 6.491398 5.100491 3.470615 3.998481 4.632645 8 N 5.317811 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761308 4.199634 4.222802 10 N 9.350053 14.772615 11.586173 11.713422 11.598238 11 C 7.237124 4.943599 4.665109 4.555450 5.105845 12 C 5.580280 5.179623 4.879061 2.998793 3.682589 13 C 4.263131 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407883 1.344088 4.111137 4.165860 3.854082 18 C 7.147742 2.375444 3.643785 5.060671 4.853060 19 C 6.759375 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883501 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956004 23 C 1.696514 8.524878 6.629816 4.442439 4.359704 24 C 2.562703 8.665300 6.088162 4.896625 4.846888 25 C 3.993159 9.902535 7.084263 6.353100 6.278001 26 C 4.687197 11.030515 8.429305 7.306326 7.219091 27 C 6.065418 12.208951 9.442362 8.645344 8.545560 28 C 6.766602 12.375461 9.301522 9.129897 9.028254 29 C 6.313871 11.389232 8.105409 8.394263 8.303382 30 C 5.003751 10.120484 6.907147 7.009426 6.932588 31 C 8.190934 13.688705 10.543685 10.554301 10.444385 32 H 8.269704 5.156698 5.204177 5.567089 6.051172 33 H 5.038790 5.591037 5.505776 2.686181 3.366893 34 H 4.796663 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217522 3.379474 3.629880 37 H 2.431806 9.298009 7.699152 5.220276 5.094001 38 H 4.398594 11.097868 8.805085 7.151995 7.071872 39 H 6.757446 13.097910 10.465313 9.435297 9.331050 40 H 7.149426 11.715831 8.245315 9.025123 8.935052 41 H 4.950278 9.396664 5.974852 6.570534 6.508315 42 H 4.901826 6.196344 2.366401 3.300646 4.063062 43 H 3.913206 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383944 5.632832 12.978979 17 C 4.610844 4.169325 4.327232 6.712182 13.826951 18 C 5.335297 4.362100 4.820892 6.961694 13.814754 19 C 5.412010 3.913242 4.400701 6.210329 12.999959 20 C 4.899346 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277933 10.434710 9.440935 3.712327 4.831187 27 C 12.596239 11.653721 10.710039 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139660 10.840681 10.125594 4.214258 3.511493 30 C 10.768597 9.523148 8.776184 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862065 4.024868 3.517127 5.827883 13.201354 35 H 6.133681 5.251469 5.824785 7.895458 14.509338 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870245 7.696735 3.344740 7.698457 38 H 11.127171 10.485731 9.398102 4.066490 5.633198 39 H 13.402278 12.556039 11.561422 5.818869 3.484595 40 H 12.634959 11.193337 10.588992 4.856645 3.491355 41 H 10.162361 8.782734 8.145447 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242778 2.081802 4.627144 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643652 3.527633 2.561685 1.397339 17 C 4.321331 4.574717 4.660745 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624609 5.689303 4.788991 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441284 10.018514 8.097817 7.286561 8.287243 27 C 12.703048 11.343874 9.339624 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995003 10.981003 8.733574 7.926247 8.588408 30 C 10.654053 9.608266 7.394729 6.553235 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155682 3.404454 3.747407 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654531 7.955487 6.557270 5.689066 6.847419 38 H 11.415879 9.845815 8.110193 7.328414 8.435419 39 H 13.575859 12.131052 10.206437 9.435260 10.422346 40 H 12.383778 11.525596 9.208667 8.423839 8.950407 41 H 9.942328 9.061681 6.785464 5.939900 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314032 23 C 6.509096 7.736550 8.337994 7.848750 6.698767 24 C 6.612690 7.740259 8.114280 7.460816 6.338331 25 C 7.918069 8.963325 9.218838 8.503289 7.447992 26 C 9.070623 10.160485 10.505098 9.842203 8.768884 27 C 10.293111 11.323641 11.579128 10.873447 9.851288 28 C 10.502773 11.427551 11.516997 10.733063 9.795337 29 C 9.532314 10.384465 10.362717 9.524616 8.637410 30 C 8.201823 9.107611 9.154040 8.336016 7.386553 31 C 11.862271 12.741434 12.770129 11.966724 11.077666 32 H 4.597016 4.653197 4.852115 4.853543 4.740925 33 H 3.998331 5.085276 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368897 8.601692 9.281310 8.861144 7.728431 38 H 9.134981 10.296064 10.773635 10.186374 9.068255 39 H 11.194566 12.254168 12.567260 11.893911 10.855600 40 H 9.929290 10.678610 10.518704 9.629450 8.837173 41 H 7.500185 8.329227 8.265392 7.391335 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892986 4.636603 6.310900 6.641688 8.012565 35 H 6.067218 7.165126 9.292806 9.036990 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841626 2.722699 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890120 7.081464 43 H 2.828948 3.538340 5.256503 5.446302 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422087 13.663957 13.865458 12.852364 11.528231 33 H 9.589487 10.945755 11.504649 10.809025 9.434463 34 H 9.054406 10.332274 10.679862 9.820277 8.468725 35 H 11.375049 12.404987 12.283312 11.103563 9.947072 36 H 6.241208 7.311721 7.303596 6.217302 4.921494 37 H 2.892099 4.220927 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245923 9.402230 9.547363 8.565566 7.282975 43 H 7.731390 8.995358 9.398645 8.628808 7.304429 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876007 3.505434 0.000000 35 H 13.494638 5.436346 6.991743 4.274675 0.000000 36 H 8.619622 6.649200 5.427860 4.527122 5.885844 37 H 6.590165 10.691907 7.331819 7.063743 10.222183 38 H 4.581906 12.432700 9.311408 8.993229 11.677551 39 H 2.669250 14.558627 11.667746 11.168283 13.399966 40 H 2.672855 13.185770 11.440789 10.317025 11.195641 41 H 4.600288 10.766872 8.997357 7.879583 9.036740 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777106 5.160474 2.783030 4.400329 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589300 2.240898 0.000000 39 H 8.311508 4.674706 2.460691 0.000000 40 H 6.547354 6.311443 4.962533 4.303520 0.000000 41 H 4.118538 4.774541 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381403 10.315783 8.934379 43 H 3.403369 6.086136 7.641375 9.793967 9.193218 41 42 43 41 H 0.000000 42 H 6.583033 0.000000 43 H 6.829252 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159548183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709885661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000034 0.000020 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2888 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2289 372. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000000016 -0.000000024 2 9 -0.000000477 -0.000000439 0.000000216 3 9 -0.000000654 0.000000229 -0.000000013 4 8 0.000000185 0.000000117 -0.000000055 5 1 0.000000190 -0.000000086 0.000000028 6 7 -0.000000221 0.000000556 -0.000000252 7 7 -0.000000534 0.000000546 -0.000000251 8 7 -0.000000238 0.000000543 -0.000000231 9 7 0.000000171 -0.000000104 -0.000000027 10 7 0.000000525 -0.000000499 0.000000203 11 6 -0.000000505 0.000000569 -0.000000238 12 6 -0.000000060 0.000000523 -0.000000252 13 6 -0.000000179 0.000000475 -0.000000214 14 6 -0.000000099 0.000000199 -0.000000071 15 6 -0.000000340 -0.000000102 0.000000046 16 6 -0.000000315 -0.000000163 0.000000057 17 6 -0.000000534 -0.000000253 0.000000148 18 6 -0.000000843 -0.000000335 0.000000148 19 6 -0.000000924 -0.000000073 0.000000012 20 6 -0.000000688 -0.000000035 -0.000000020 21 6 -0.000000097 0.000000066 -0.000000003 22 6 0.000000152 0.000000070 0.000000062 23 6 0.000000664 -0.000000122 0.000000036 24 6 0.000000437 -0.000000039 -0.000000029 25 6 0.000000442 -0.000000200 0.000000107 26 6 0.000000721 -0.000000218 0.000000089 27 6 0.000000734 -0.000000276 0.000000128 28 6 0.000000483 -0.000000354 0.000000162 29 6 0.000000208 -0.000000334 0.000000165 30 6 0.000000197 -0.000000247 0.000000099 31 6 0.000000502 -0.000000434 0.000000181 32 1 -0.000000699 0.000000593 -0.000000259 33 1 0.000000181 0.000000497 -0.000000227 34 1 -0.000000086 -0.000000159 0.000000080 35 1 -0.000000987 -0.000000437 0.000000225 36 1 -0.000000293 0.000000070 -0.000000041 37 1 0.000000897 -0.000000139 0.000000051 38 1 0.000000932 -0.000000162 0.000000057 39 1 0.000000962 -0.000000298 0.000000118 40 1 0.000000003 -0.000000384 0.000000173 41 1 -0.000000027 -0.000000250 0.000000117 42 1 -0.000000363 0.000000525 -0.000000237 43 1 0.000000032 0.000000579 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000987 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000015 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 DE= 2.96D-11 DEPred=-1.39D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00068 0.00269 0.00534 0.00609 0.00892 Eigenvalues --- 0.01167 0.01392 0.01514 0.01589 0.01793 Eigenvalues --- 0.01815 0.01837 0.01972 0.02020 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02161 0.02165 Eigenvalues --- 0.02169 0.02187 0.02195 0.02200 0.02202 Eigenvalues --- 0.02211 0.02316 0.02337 0.02446 0.02478 Eigenvalues --- 0.02498 0.03405 0.04611 0.05298 0.05539 Eigenvalues --- 0.05755 0.06317 0.06435 0.07284 0.07592 Eigenvalues --- 0.08164 0.08263 0.09316 0.12634 0.14164 Eigenvalues --- 0.15448 0.15738 0.15881 0.15935 0.15985 Eigenvalues --- 0.15999 0.16008 0.16013 0.16083 0.16125 Eigenvalues --- 0.16343 0.16638 0.19636 0.21983 0.22145 Eigenvalues --- 0.22932 0.23237 0.23288 0.23607 0.23631 Eigenvalues --- 0.23994 0.24519 0.24838 0.24934 0.24990 Eigenvalues --- 0.25035 0.25214 0.25885 0.25951 0.26171 Eigenvalues --- 0.27392 0.31322 0.33111 0.33898 0.34421 Eigenvalues --- 0.34530 0.34898 0.35037 0.35262 0.35295 Eigenvalues --- 0.35314 0.35394 0.35438 0.35523 0.35759 Eigenvalues --- 0.35974 0.36060 0.36708 0.37372 0.40433 Eigenvalues --- 0.40746 0.41127 0.41637 0.42349 0.42527 Eigenvalues --- 0.43096 0.44024 0.44822 0.45406 0.45496 Eigenvalues --- 0.46084 0.46404 0.46662 0.47471 0.48444 Eigenvalues --- 0.49366 0.51208 0.51842 0.52273 0.53365 Eigenvalues --- 0.53719 0.54522 0.54943 0.56244 0.57195 Eigenvalues --- 0.61136 0.67636 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.84298099D-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: 0.81890 0.18110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 -0.00000 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D40 -3.11741 -0.00000 -0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 -0.00000 -0.00000 0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92979 -0.00000 -0.00000 0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 -0.00000 0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 -0.00000 0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 -0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10918 -0.00000 -0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96713 -0.00000 -0.00001 0.00000 -0.00001 -2.96714 D80 0.17256 -0.00000 -0.00001 0.00000 -0.00001 0.17256 D81 0.19363 -0.00000 -0.00001 -0.00000 -0.00001 0.19362 D82 -2.94986 -0.00000 -0.00001 -0.00000 -0.00001 -2.94986 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.577924D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320774 7.767732 2 9 0 -0.083847 7.408578 1.301455 3 9 0 3.023833 10.139021 4.855565 4 8 0 2.705929 5.902438 5.080489 5 1 0 1.753009 5.744102 5.047657 6 7 0 4.790331 6.209170 1.518910 7 7 0 4.790069 8.214300 2.570606 8 7 0 4.681794 7.206349 3.464338 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112504 9.178044 15.967688 11 6 0 4.855792 7.563848 1.423997 12 6 0 4.670879 6.022919 2.818363 13 6 0 4.425366 7.483157 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135559 16 6 0 1.313788 7.389143 3.191951 17 6 0 0.638645 8.094479 2.203740 18 6 0 0.638873 9.495151 2.177027 19 6 0 1.427173 10.145326 3.095521 20 6 0 2.153020 9.479380 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646971 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215223 6.443638 12.212620 27 6 0 0.857584 6.921029 13.464286 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622590 9.153162 12.534089 30 6 0 0.980702 8.665584 11.286991 31 6 0 0.188211 8.776322 14.918942 32 1 0 4.962239 8.086609 0.483648 33 1 0 4.574578 5.079718 3.334967 34 1 0 1.295451 6.306351 3.159611 35 1 0 -0.023174 10.010601 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605297 10.009648 38 1 0 1.460596 5.391813 12.104692 39 1 0 0.812934 6.251905 14.317332 40 1 0 0.390665 10.204683 12.668841 41 1 0 1.034907 9.330069 10.431278 42 1 0 4.729540 8.509736 5.044908 43 1 0 5.000987 6.799683 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165623 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024290 5.449542 4.138074 4.679067 7 N 6.491399 5.100490 3.470616 3.998482 4.632644 8 N 5.317811 5.237394 3.644848 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350054 14.772617 11.586171 11.713422 11.598240 11 C 7.237125 4.943598 4.665110 4.555450 5.105845 12 C 5.580281 5.179622 4.879062 2.998793 3.682588 13 C 4.263132 5.739334 3.002986 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518475 17 C 6.407882 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060671 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524878 6.629816 4.442438 4.359704 24 C 2.562703 8.665300 6.088161 4.896625 4.846889 25 C 3.993160 9.902535 7.084262 6.353100 6.278002 26 C 4.687197 11.030513 8.429305 7.306326 7.219090 27 C 6.065418 12.208950 9.442361 8.645344 8.545560 28 C 6.766602 12.375462 9.301521 9.129897 9.028255 29 C 6.313871 11.389235 8.105407 8.394263 8.303385 30 C 5.003752 10.120487 6.907145 7.009426 6.932590 31 C 8.190934 13.688706 10.543683 10.554301 10.444387 32 H 8.269704 5.156697 5.204178 5.567089 6.051171 33 H 5.038791 5.591036 5.505777 2.686180 3.366893 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148643 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298008 7.699152 5.220276 5.094001 38 H 4.398594 11.097864 8.805086 7.151995 7.071871 39 H 6.757446 13.097906 10.465313 9.435297 9.331049 40 H 7.149427 11.715836 8.245312 9.025123 8.935055 41 H 4.950279 9.396670 5.974848 6.570534 6.508318 42 H 4.901827 6.196344 2.366401 3.300646 4.063061 43 H 3.913208 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383943 5.632832 12.978980 17 C 4.610844 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961694 13.814755 19 C 5.412011 3.913242 4.400701 6.210328 12.999959 20 C 4.899347 3.272983 3.448522 5.075148 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838786 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277935 10.434712 9.440937 3.712327 4.831187 27 C 12.596240 11.653723 10.710040 4.854143 3.507450 28 C 12.995054 11.841303 11.022352 5.056574 2.592704 29 C 12.139659 10.840679 10.125592 4.214258 3.511493 30 C 10.768596 9.523146 8.776182 2.830227 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024867 3.517126 5.827883 13.201355 35 H 6.133681 5.251469 5.824785 7.895458 14.509339 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870246 7.696735 3.344740 7.698457 38 H 11.127174 10.485734 9.398106 4.066491 5.633198 39 H 13.402280 12.556041 11.561424 5.818870 3.484595 40 H 12.634957 11.193334 10.588989 4.856644 3.491355 41 H 10.162359 8.782730 8.145443 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242778 2.081802 4.627144 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252874 4.377106 3.836531 2.391772 20 C 4.220860 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806897 7.218521 5.641429 4.738769 5.883232 24 C 8.974041 7.624609 5.689303 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441286 10.018515 8.097819 7.286561 8.287242 27 C 12.703049 11.343875 9.339625 8.545740 9.479457 28 C 12.959989 11.785375 9.625552 8.829253 9.615486 29 C 11.995002 10.981002 8.733572 7.926246 8.588408 30 C 10.654051 9.608265 7.394726 6.553235 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557271 5.689066 6.847419 38 H 11.415882 9.845818 8.110197 7.328415 8.435418 39 H 13.575860 12.131054 10.206440 9.435260 10.422345 40 H 12.383775 11.525593 9.208663 8.423838 8.950408 41 H 9.942325 9.061679 6.785460 5.939899 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509096 7.736549 8.337992 7.848749 6.698767 24 C 6.612690 7.740259 8.114279 7.460815 6.338331 25 C 7.918069 8.963325 9.218838 8.503289 7.447992 26 C 9.070621 10.160483 10.505096 9.842201 8.768884 27 C 10.293110 11.323640 11.579126 10.873446 9.851288 28 C 10.502774 11.427551 11.516997 10.733062 9.795336 29 C 9.532316 10.384468 10.362719 9.524616 8.637409 30 C 8.201825 9.107614 9.154042 8.336016 7.386553 31 C 11.862272 12.741435 12.770129 11.966724 11.077665 32 H 4.597016 4.653197 4.852115 4.853544 4.740925 33 H 3.998331 5.085275 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905588 3.932128 2.699608 37 H 7.368896 8.601691 9.281309 8.861143 7.728431 38 H 9.134979 10.296061 10.773632 10.186372 9.068254 39 H 11.194564 12.254165 12.567257 11.893909 10.855599 40 H 9.929293 10.678614 10.518707 9.629452 8.837173 41 H 7.500189 8.329232 8.265395 7.391337 6.490449 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942859 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892986 4.636603 6.310900 6.641688 8.012566 35 H 6.067218 7.165126 9.292804 9.036990 10.083739 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890120 7.081464 43 H 2.828948 3.538341 5.256504 5.446302 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422088 13.663958 13.865458 12.852362 11.528230 33 H 9.589488 10.945757 11.504649 10.809024 9.434462 34 H 9.054405 10.332274 10.679863 9.820280 8.468728 35 H 11.375047 12.404985 12.283312 11.103565 9.947075 36 H 6.241209 7.311722 7.303595 6.217301 4.921493 37 H 2.892098 4.220926 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245925 9.402232 9.547362 8.565563 7.282972 43 H 7.731393 8.995360 9.398645 8.628805 7.304426 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876006 3.505433 0.000000 35 H 13.494639 5.436346 6.991742 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885845 37 H 6.590166 10.691908 7.331820 7.063743 10.222182 38 H 4.581906 12.432703 9.311411 8.993227 11.677547 39 H 2.669250 14.558629 11.667748 11.168282 13.399963 40 H 2.672855 13.185767 11.440787 10.317028 11.195645 41 H 4.600288 10.766870 8.997355 7.879587 9.036745 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589302 2.240896 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311444 4.962533 4.303520 0.000000 41 H 4.118536 4.774542 4.300161 4.962437 2.487304 42 H 2.700717 7.058691 8.381408 10.315786 8.934374 43 H 3.403369 6.086137 7.641381 9.793971 9.193213 41 42 43 41 H 0.000000 42 H 6.583027 0.000000 43 H 6.829246 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159693775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710031282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3183 972. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.10D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 0.000000007 -0.000000033 2 9 -0.000000485 -0.000000442 0.000000206 3 9 -0.000000743 0.000000158 -0.000000101 4 8 0.000000158 0.000000097 -0.000000054 5 1 0.000000220 -0.000000069 0.000000032 6 7 -0.000000221 0.000000536 -0.000000247 7 7 -0.000000530 0.000000545 -0.000000245 8 7 -0.000000237 0.000000520 -0.000000238 9 7 0.000000150 -0.000000108 0.000000018 10 7 0.000000516 -0.000000494 0.000000220 11 6 -0.000000506 0.000000597 -0.000000245 12 6 -0.000000066 0.000000524 -0.000000225 13 6 -0.000000153 0.000000475 -0.000000215 14 6 -0.000000118 0.000000151 -0.000000041 15 6 -0.000000347 0.000000023 0.000000020 16 6 -0.000000317 -0.000000160 0.000000063 17 6 -0.000000559 -0.000000339 0.000000137 18 6 -0.000000836 -0.000000320 0.000000128 19 6 -0.000000838 -0.000000087 0.000000130 20 6 -0.000000630 0.000000013 0.000000020 21 6 -0.000000095 0.000000074 -0.000000017 22 6 0.000000182 0.000000048 -0.000000024 23 6 0.000000662 -0.000000090 0.000000041 24 6 0.000000424 -0.000000076 0.000000056 25 6 0.000000452 -0.000000191 0.000000067 26 6 0.000000728 -0.000000213 0.000000104 27 6 0.000000742 -0.000000245 0.000000134 28 6 0.000000484 -0.000000341 0.000000147 29 6 0.000000198 -0.000000363 0.000000172 30 6 0.000000176 -0.000000246 0.000000136 31 6 0.000000518 -0.000000450 0.000000138 32 1 -0.000000700 0.000000593 -0.000000265 33 1 0.000000181 0.000000510 -0.000000236 34 1 -0.000000085 -0.000000169 0.000000079 35 1 -0.000001014 -0.000000415 0.000000197 36 1 -0.000000291 0.000000076 -0.000000044 37 1 0.000000895 -0.000000139 0.000000051 38 1 0.000000941 -0.000000168 0.000000057 39 1 0.000000970 -0.000000299 0.000000111 40 1 -0.000000001 -0.000000396 0.000000167 41 1 -0.000000033 -0.000000246 0.000000109 42 1 -0.000000361 0.000000529 -0.000000237 43 1 0.000000023 0.000000589 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001014 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000013 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 33 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00069 0.00246 0.00535 0.00609 0.00897 Eigenvalues --- 0.01166 0.01392 0.01515 0.01588 0.01793 Eigenvalues --- 0.01817 0.01837 0.01980 0.02022 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02161 0.02165 Eigenvalues --- 0.02169 0.02190 0.02195 0.02200 0.02204 Eigenvalues --- 0.02216 0.02316 0.02336 0.02446 0.02477 Eigenvalues --- 0.02497 0.03411 0.04623 0.05294 0.05538 Eigenvalues --- 0.05766 0.06317 0.06441 0.07289 0.07590 Eigenvalues --- 0.08164 0.08260 0.09318 0.12633 0.14160 Eigenvalues --- 0.15455 0.15747 0.15891 0.15933 0.15985 Eigenvalues --- 0.15997 0.16008 0.16013 0.16080 0.16123 Eigenvalues --- 0.16341 0.16658 0.19627 0.22000 0.22150 Eigenvalues --- 0.22935 0.23240 0.23306 0.23604 0.23641 Eigenvalues --- 0.23994 0.24523 0.24816 0.24924 0.24998 Eigenvalues --- 0.25037 0.25213 0.25886 0.25963 0.26175 Eigenvalues --- 0.27401 0.31325 0.33106 0.33958 0.34422 Eigenvalues --- 0.34542 0.34895 0.35049 0.35260 0.35298 Eigenvalues --- 0.35314 0.35395 0.35440 0.35523 0.35761 Eigenvalues --- 0.35980 0.36083 0.36666 0.37390 0.40503 Eigenvalues --- 0.40712 0.41125 0.41633 0.42349 0.42542 Eigenvalues --- 0.43109 0.44017 0.44822 0.45416 0.45489 Eigenvalues --- 0.46092 0.46400 0.46673 0.47462 0.48445 Eigenvalues --- 0.49312 0.51162 0.51844 0.52265 0.53304 Eigenvalues --- 0.53725 0.54504 0.54830 0.56221 0.57189 Eigenvalues --- 0.61076 0.67732 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.49880872D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91055915D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26135 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00617 D47 -1.92979 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21986 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00005 0.00005 -2.96709 D80 0.17256 0.00000 0.00000 0.00005 0.00005 0.17261 D81 0.19362 0.00000 0.00000 0.00005 0.00005 0.19367 D82 -2.94986 0.00000 0.00000 0.00005 0.00005 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.784157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083839 7.408606 1.301443 3 9 0 3.023849 10.139019 4.855568 4 8 0 2.705909 5.902440 5.080487 5 1 0 1.752988 5.744112 5.047656 6 7 0 4.790322 6.209155 1.518914 7 7 0 4.790077 8.214285 2.570611 8 7 0 4.681790 7.206334 3.464342 9 7 0 1.891361 7.702493 8.786325 10 7 0 -0.112507 9.178035 15.967691 11 6 0 4.855795 7.563832 1.424001 12 6 0 4.670865 6.022905 2.818365 13 6 0 4.425360 7.483144 4.851302 14 6 0 2.925398 7.294826 5.180925 15 6 0 2.069769 8.089619 4.135556 16 6 0 1.313788 7.389157 3.191944 17 6 0 0.638656 8.094500 2.203731 18 6 0 0.638896 9.495172 2.177018 19 6 0 1.427198 10.145340 3.095516 20 6 0 2.153035 9.479386 4.039606 21 6 0 2.572272 7.821419 6.510674 22 6 0 2.210263 7.097098 7.635760 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822431 9.771882 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215283 6.443649 12.212632 27 6 0 0.857642 6.921037 13.464299 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622533 9.153149 12.534081 30 6 0 0.980647 8.665574 11.286983 31 6 0 0.188210 8.776315 14.918945 32 1 0 4.962250 8.086593 0.483653 33 1 0 4.574554 5.079704 3.334969 34 1 0 1.295441 6.306366 3.159604 35 1 0 -0.023143 10.010628 1.482518 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578051 4.605301 10.009650 38 1 0 1.460704 5.391834 12.104711 39 1 0 0.813039 6.251920 14.317353 40 1 0 0.390564 10.204661 12.668826 41 1 0 1.034809 9.330053 10.431262 42 1 0 4.729542 8.509719 5.044912 43 1 0 5.000973 6.799664 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165636 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492058 4.578995 0.966543 0.000000 6 N 6.825976 5.024283 5.449543 4.138073 4.679069 7 N 6.491394 5.100487 3.470618 3.998482 4.632647 8 N 5.317804 5.237391 3.644849 2.866386 3.636325 9 N 2.607648 7.746693 4.761307 4.199633 4.222802 10 N 9.350051 14.772629 11.586177 11.713420 11.598236 11 C 7.237120 4.943593 4.665112 4.555450 5.105847 12 C 5.580273 5.179617 4.879063 2.998792 3.682590 13 C 4.263124 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536469 16 C 5.097582 2.351114 3.640562 2.777575 2.518479 17 C 6.407893 1.344088 4.111137 4.165860 3.854085 18 C 7.147752 2.375444 3.643785 5.060671 4.853062 19 C 6.759382 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863965 2.956004 23 C 1.696514 8.524894 6.629815 4.442438 4.359707 24 C 2.562703 8.665313 6.088161 4.896624 4.846889 25 C 3.993159 9.902549 7.084263 6.353098 6.278001 26 C 4.687196 11.030545 8.429298 7.306324 7.219097 27 C 6.065417 12.208979 9.442357 8.645342 8.545565 28 C 6.766600 12.375475 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105419 8.394262 8.303375 30 C 5.003750 10.120480 6.907157 7.009425 6.932580 31 C 8.190932 13.688718 10.543688 10.554299 10.444383 32 H 8.269700 5.156691 5.204180 5.567089 6.051174 33 H 5.038782 5.591032 5.505777 2.686180 3.366894 34 H 4.796671 2.563223 4.533533 2.417098 2.022428 35 H 8.148655 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298025 7.699152 5.220276 5.094004 38 H 4.398593 11.097909 8.805070 7.151991 7.071885 39 H 6.757445 13.097947 10.465304 9.435295 9.331059 40 H 7.149424 11.715818 8.245332 9.025122 8.935040 41 H 4.950276 9.396645 5.974870 6.570533 6.508300 42 H 4.901819 6.196342 2.366402 3.300646 4.063062 43 H 3.913194 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670262 12.080828 16 C 4.034566 3.626496 3.383942 5.632839 12.978988 17 C 4.610838 4.169322 4.327229 6.712190 13.826963 18 C 5.335292 4.362097 4.820889 6.961703 13.814769 19 C 5.412007 3.913241 4.400700 6.210335 12.999972 20 C 4.899345 3.272983 3.448522 5.075152 12.145069 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838779 2.308627 7.765167 24 C 8.852585 7.979642 7.010177 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277921 10.434696 9.440919 3.712324 4.831186 27 C 12.596228 11.653710 10.710025 4.854141 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139665 10.840693 10.125603 4.214262 3.511493 30 C 10.768602 9.523159 8.776193 2.830232 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083698 34 H 3.862059 4.024866 3.517125 5.827888 13.201360 35 H 6.133674 5.251464 5.824782 7.895468 14.509357 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218657 8.870241 7.696729 3.344740 7.698450 38 H 11.127150 10.485705 9.398073 4.066484 5.633199 39 H 13.402263 12.556020 11.561401 5.818866 3.484594 40 H 12.634971 11.193358 10.589010 4.856650 3.491354 41 H 10.162374 8.782757 8.145468 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966586 43 H 4.011318 3.242777 2.081802 4.627138 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643648 3.527632 2.561685 1.397339 17 C 4.321325 4.574712 4.660743 3.838275 2.404175 18 C 4.698867 5.359546 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640915 23 C 8.806892 7.218513 5.641420 4.738768 5.883239 24 C 8.974038 7.624603 5.689297 4.788989 5.792469 25 C 10.328736 9.050329 7.007731 6.153478 7.062422 26 C 11.441272 10.018499 8.097798 7.286556 8.287250 27 C 12.703038 11.343862 9.339608 8.545736 9.479466 28 C 12.959989 11.785371 9.625549 8.829254 9.615491 29 C 11.995012 10.981009 8.733585 7.926251 8.588411 30 C 10.654061 9.608272 7.394740 6.553240 7.256778 31 C 14.330735 13.194676 10.999235 10.223308 10.967830 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155678 3.404450 3.747405 2.778408 2.175329 35 H 5.458413 6.302391 6.125852 5.454145 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654527 7.955480 6.557263 5.689066 6.847425 38 H 11.415856 9.845790 8.110160 7.328404 8.435427 39 H 13.575843 12.131034 10.206414 9.435254 10.422355 40 H 12.383794 11.525608 9.208687 8.423846 8.950410 41 H 9.942345 9.061696 6.785489 5.939909 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031895 4.286620 3.005127 22 C 4.542738 5.742100 6.165859 5.524381 4.314035 23 C 6.509106 7.736563 8.338006 7.848759 6.698772 24 C 6.612698 7.740270 8.114291 7.460824 6.338336 25 C 7.918077 8.963337 9.218851 8.503299 7.447998 26 C 9.070639 10.160508 10.505121 9.842217 8.768890 27 C 10.293127 11.323664 11.579150 10.873462 9.851295 28 C 10.502782 11.427563 11.517012 10.733074 9.795344 29 C 9.532315 10.384466 10.362722 9.524623 8.637417 30 C 8.201822 9.107610 9.154042 8.336021 7.386559 31 C 11.862280 12.741446 12.770143 11.966737 11.077673 32 H 4.597013 4.653192 4.852109 4.853540 4.740924 33 H 3.998327 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368908 8.601706 9.281324 8.861153 7.728437 38 H 9.135003 10.296095 10.773664 10.186389 9.068258 39 H 11.194587 12.254197 12.567288 11.893928 10.855607 40 H 9.929285 10.678603 10.518702 9.629455 8.837181 41 H 7.500175 8.329214 8.265383 7.391335 6.490454 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099946 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104802 4.159748 3.782086 2.477235 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826873 9.942856 11.273785 33 H 4.648789 5.306276 6.699934 7.282973 8.733570 34 H 3.892987 4.636608 6.310910 6.641696 8.012573 35 H 6.067221 7.165135 9.292821 9.037005 10.083756 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199331 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904561 4.627130 3.408401 41 H 4.473341 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880046 6.081431 5.890113 7.081459 43 H 2.828947 3.538334 5.256490 5.446292 6.767963 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865459 12.852373 11.528240 33 H 9.589471 10.945742 11.504644 10.809028 9.434467 34 H 9.054424 10.332290 10.679869 9.820275 8.468722 35 H 11.375078 12.405016 12.283330 11.103568 9.947075 36 H 6.241202 7.311718 7.303598 6.217311 4.921503 37 H 2.892102 4.220926 5.258381 5.288544 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245900 9.402212 9.547361 8.565581 7.282991 43 H 7.731363 8.995334 9.398639 8.628819 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066843 4.876003 3.505429 0.000000 35 H 13.494657 5.436339 6.991738 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885845 37 H 6.590159 10.691904 7.331811 7.063754 10.222200 38 H 4.581907 12.432680 9.311383 8.993253 11.677587 39 H 2.669250 14.558613 11.667727 11.168305 13.400003 40 H 2.672855 13.185787 11.440798 10.317016 11.195638 41 H 4.600288 10.766890 8.997369 7.879570 9.036729 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240911 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547368 6.311433 4.962533 4.303520 0.000000 41 H 4.118556 4.774531 4.300161 4.962437 2.487305 42 H 2.700720 7.058682 8.381364 10.315755 8.934407 43 H 3.403371 6.086123 7.641329 9.793933 9.193241 41 42 43 41 H 0.000000 42 H 6.583067 0.000000 43 H 6.829281 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159231610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709568780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000044 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2899 1784. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000000124 -0.000000180 2 9 -0.000000400 -0.000000342 0.000000323 3 9 -0.000000637 0.000000219 -0.000000033 4 8 0.000000247 0.000000128 -0.000000091 5 1 0.000000120 -0.000000128 0.000000055 6 7 -0.000000203 0.000000589 -0.000000306 7 7 -0.000000554 0.000000458 -0.000000293 8 7 -0.000000265 0.000000565 -0.000000252 9 7 0.000000188 0.000000203 -0.000000144 10 7 0.000000518 -0.000000488 0.000000229 11 6 -0.000000500 0.000000645 -0.000000242 12 6 -0.000000043 0.000000553 -0.000000197 13 6 -0.000000239 0.000000397 -0.000000241 14 6 0.000000077 0.000000408 -0.000000276 15 6 -0.000000482 -0.000000098 -0.000000075 16 6 -0.000000338 -0.000000054 0.000000029 17 6 -0.000000426 -0.000000086 0.000000200 18 6 -0.000000615 0.000000082 0.000000454 19 6 -0.000001066 -0.000001198 -0.000000150 20 6 -0.000000931 0.000000334 -0.000000238 21 6 -0.000000059 0.000000102 -0.000000271 22 6 0.000000079 0.000000016 0.000000218 23 6 0.000000647 -0.000000233 0.000000135 24 6 0.000000423 -0.000000173 0.000000131 25 6 0.000000425 -0.000000211 0.000000138 26 6 0.000000705 -0.000000262 0.000000205 27 6 0.000000698 -0.000000207 0.000000146 28 6 0.000000474 -0.000000369 0.000000227 29 6 0.000000202 -0.000000322 0.000000273 30 6 0.000000181 -0.000000152 0.000000075 31 6 0.000000520 -0.000000458 0.000000105 32 1 -0.000000702 0.000000567 -0.000000235 33 1 0.000000172 0.000000475 -0.000000202 34 1 -0.000000084 -0.000000146 0.000000094 35 1 -0.000000907 -0.000000560 0.000000349 36 1 -0.000000299 0.000000169 -0.000000005 37 1 0.000000867 -0.000000273 0.000000140 38 1 0.000000928 -0.000000235 0.000000023 39 1 0.000000947 -0.000000317 0.000000107 40 1 0.000000022 -0.000000353 0.000000161 41 1 0.000000006 -0.000000207 0.000000048 42 1 -0.000000353 0.000000531 -0.000000222 43 1 0.000000060 0.000000558 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001198 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000818 RMS 0.000000102 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 34 DE= 1.96D-11 DEPred=-3.78D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00086 0.00273 0.00536 0.00606 0.00861 Eigenvalues --- 0.01154 0.01391 0.01514 0.01591 0.01794 Eigenvalues --- 0.01823 0.01841 0.01971 0.02020 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02161 0.02165 Eigenvalues --- 0.02170 0.02188 0.02195 0.02200 0.02202 Eigenvalues --- 0.02228 0.02316 0.02339 0.02445 0.02479 Eigenvalues --- 0.02498 0.03412 0.04611 0.05295 0.05541 Eigenvalues --- 0.05735 0.06304 0.06431 0.07255 0.07621 Eigenvalues --- 0.08164 0.08259 0.09316 0.12639 0.14293 Eigenvalues --- 0.15403 0.15671 0.15884 0.15928 0.15981 Eigenvalues --- 0.15997 0.16008 0.16013 0.16075 0.16119 Eigenvalues --- 0.16345 0.16574 0.19610 0.21962 0.22118 Eigenvalues --- 0.22900 0.23232 0.23236 0.23619 0.23641 Eigenvalues --- 0.23994 0.24522 0.24825 0.24928 0.24987 Eigenvalues --- 0.25048 0.25213 0.25884 0.25933 0.26150 Eigenvalues --- 0.27396 0.31356 0.33112 0.33878 0.34421 Eigenvalues --- 0.34508 0.34908 0.35008 0.35257 0.35295 Eigenvalues --- 0.35314 0.35398 0.35443 0.35523 0.35786 Eigenvalues --- 0.35992 0.36057 0.36706 0.37280 0.40379 Eigenvalues --- 0.40729 0.41089 0.41623 0.42352 0.42560 Eigenvalues --- 0.43038 0.44032 0.44855 0.45409 0.45495 Eigenvalues --- 0.46052 0.46380 0.46645 0.47467 0.48504 Eigenvalues --- 0.49370 0.51285 0.52106 0.52275 0.53244 Eigenvalues --- 0.53714 0.54542 0.54967 0.56236 0.57392 Eigenvalues --- 0.61069 0.67582 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.05234911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21050 0.78950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 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-3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 -0.00000 -0.00001 0.12737 D46 -3.00617 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00001 -0.00000 -0.00001 -1.92979 D48 1.21986 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26744 D50 -0.86609 -0.00000 -0.00000 -0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 -0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 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-0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.119586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320774 7.767732 2 9 0 -0.083848 7.408585 1.301456 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705926 5.902438 5.080488 5 1 0 1.753006 5.744104 5.047658 6 7 0 4.790329 6.209167 1.518910 7 7 0 4.790071 8.214297 2.570607 8 7 0 4.681794 7.206345 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112507 9.178043 15.967687 11 6 0 4.855792 7.563845 1.423997 12 6 0 4.670876 6.022916 2.818362 13 6 0 4.425366 7.483154 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191951 17 6 0 0.638646 8.094483 2.203740 18 6 0 0.638877 9.495156 2.177027 19 6 0 1.427179 10.145329 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754870 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215235 6.443640 12.212623 27 6 0 0.857595 6.921031 13.464288 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622577 9.153159 12.534086 30 6 0 0.980691 8.665582 11.286989 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962239 8.086606 0.483648 33 1 0 4.574574 5.079715 3.334966 34 1 0 1.295448 6.306354 3.159611 35 1 0 -0.023170 10.010607 1.482531 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460618 5.391817 12.104696 39 1 0 0.812954 6.251909 14.317336 40 1 0 0.390643 10.204679 12.668837 41 1 0 1.034887 9.330065 10.431274 42 1 0 4.729542 8.509731 5.044908 43 1 0 5.000985 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825982 5.024289 5.449541 4.138074 4.679068 7 N 6.491398 5.100490 3.470615 3.998482 4.632645 8 N 5.317811 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761308 4.199634 4.222802 10 N 9.350053 14.772615 11.586173 11.713422 11.598238 11 C 7.237124 4.943598 4.665109 4.555450 5.105845 12 C 5.580280 5.179622 4.879061 2.998793 3.682589 13 C 4.263131 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147742 2.375444 3.643785 5.060671 4.853060 19 C 6.759375 3.604392 2.376366 4.855657 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883501 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956004 23 C 1.696514 8.524879 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088162 4.896625 4.846888 25 C 3.993160 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030517 8.429305 7.306326 7.219091 27 C 6.065418 12.208953 9.442361 8.645344 8.545560 28 C 6.766602 12.375462 9.301522 9.129897 9.028253 29 C 6.313871 11.389231 8.105410 8.394263 8.303381 30 C 5.003751 10.120483 6.907148 7.009426 6.932587 31 C 8.190934 13.688705 10.543685 10.554301 10.444385 32 H 8.269704 5.156697 5.204177 5.567089 6.051172 33 H 5.038790 5.591037 5.505776 2.686181 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217522 3.379474 3.629879 37 H 2.431806 9.298009 7.699152 5.220277 5.094001 38 H 4.398594 11.097871 8.805084 7.151995 7.071873 39 H 6.757446 13.097912 10.465312 9.435297 9.331050 40 H 7.149426 11.715829 8.245317 9.025123 8.935051 41 H 4.950278 9.396662 5.974854 6.570534 6.508314 42 H 4.901826 6.196344 2.366401 3.300646 4.063062 43 H 3.913206 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140807 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383944 5.632832 12.978979 17 C 4.610843 4.169325 4.327232 6.712182 13.826951 18 C 5.335297 4.362100 4.820892 6.961694 13.814754 19 C 5.412010 3.913241 4.400701 6.210328 12.999959 20 C 4.899346 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838785 2.308627 7.765169 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277933 10.434709 9.440935 3.712327 4.831186 27 C 12.596238 11.653721 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840682 10.125595 4.214258 3.511493 30 C 10.768598 9.523149 8.776185 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201354 35 H 6.133680 5.251468 5.824785 7.895458 14.509338 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870246 7.696735 3.344740 7.698456 38 H 11.127170 10.485729 9.398100 4.066490 5.633198 39 H 13.402278 12.556037 11.561421 5.818869 3.484594 40 H 12.634960 11.193339 10.588994 4.856646 3.491354 41 H 10.162362 8.782736 8.145448 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242778 2.081802 4.627144 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660745 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624609 5.689303 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441284 10.018513 8.097816 7.286560 8.287243 27 C 12.703048 11.343874 9.339623 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995004 10.981004 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155682 3.404454 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557271 5.689066 6.847420 38 H 11.415878 9.845814 8.110191 7.328413 8.435420 39 H 13.575858 12.131051 10.206436 9.435259 10.422347 40 H 12.383779 11.525597 9.208669 8.423840 8.950407 41 H 9.942329 9.061683 6.785467 5.939901 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165853 5.524376 4.314032 23 C 6.509097 7.736551 8.337994 7.848750 6.698768 24 C 6.612690 7.740259 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218838 8.503289 7.447992 26 C 9.070624 10.160486 10.505099 9.842203 8.768884 27 C 10.293112 11.323643 11.579128 10.873447 9.851289 28 C 10.502773 11.427551 11.516997 10.733063 9.795337 29 C 9.532314 10.384465 10.362717 9.524615 8.637410 30 C 8.201822 9.107610 9.154039 8.336016 7.386553 31 C 11.862271 12.741434 12.770129 11.966724 11.077666 32 H 4.597016 4.653196 4.852114 4.853542 4.740924 33 H 3.998331 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368898 8.601693 9.281311 8.861144 7.728432 38 H 9.134983 10.296066 10.773637 10.186375 9.068255 39 H 11.194567 12.254170 12.567261 11.893911 10.855600 40 H 9.929289 10.678609 10.518703 9.629450 8.837173 41 H 7.500184 8.329225 8.265390 7.391335 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306280 6.699942 7.282980 8.733577 34 H 3.892986 4.636603 6.310901 6.641688 8.012565 35 H 6.067218 7.165127 9.292806 9.036990 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722700 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473332 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081439 5.890120 7.081464 43 H 2.828948 3.538340 5.256503 5.446302 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865458 12.852364 11.528231 33 H 9.589486 10.945755 11.504649 10.809026 9.434464 34 H 9.054408 10.332275 10.679862 9.820277 8.468725 35 H 11.375050 12.404988 12.283312 11.103562 9.947071 36 H 6.241208 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220927 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245921 9.402229 9.547363 8.565567 7.282977 43 H 7.731389 8.995357 9.398646 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876006 3.505433 0.000000 35 H 13.494638 5.436345 6.991742 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527121 5.885844 37 H 6.590165 10.691908 7.331820 7.063744 10.222184 38 H 4.581906 12.432699 9.311407 8.993231 11.677553 39 H 2.669250 14.558626 11.667745 11.168285 13.399968 40 H 2.672855 13.185770 11.440790 10.317023 11.195639 41 H 4.600288 10.766873 8.997359 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777106 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381400 10.315781 8.934382 43 H 3.403370 6.086136 7.641372 9.793965 9.193221 41 42 43 41 H 0.000000 42 H 6.583036 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159679603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710017051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2046 1741. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 0.000000022 -0.000000043 2 9 -0.000000512 -0.000000471 0.000000169 3 9 -0.000000775 0.000000131 -0.000000116 4 8 0.000000126 0.000000101 -0.000000058 5 1 0.000000260 -0.000000059 0.000000032 6 7 -0.000000216 0.000000532 -0.000000245 7 7 -0.000000525 0.000000558 -0.000000231 8 7 -0.000000244 0.000000510 -0.000000251 9 7 0.000000164 -0.000000154 0.000000010 10 7 0.000000512 -0.000000488 0.000000234 11 6 -0.000000510 0.000000579 -0.000000253 12 6 -0.000000069 0.000000526 -0.000000225 13 6 -0.000000139 0.000000484 -0.000000185 14 6 -0.000000157 0.000000120 0.000000010 15 6 -0.000000336 0.000000063 0.000000021 16 6 -0.000000284 -0.000000188 0.000000104 17 6 -0.000000576 -0.000000381 0.000000127 18 6 -0.000000872 -0.000000327 0.000000083 19 6 -0.000000787 0.000000032 0.000000187 20 6 -0.000000573 -0.000000022 0.000000063 21 6 -0.000000108 0.000000077 0.000000044 22 6 0.000000191 0.000000077 -0.000000069 23 6 0.000000663 -0.000000074 0.000000032 24 6 0.000000413 -0.000000023 0.000000051 25 6 0.000000450 -0.000000162 0.000000053 26 6 0.000000736 -0.000000214 0.000000083 27 6 0.000000736 -0.000000220 0.000000154 28 6 0.000000477 -0.000000317 0.000000152 29 6 0.000000198 -0.000000386 0.000000170 30 6 0.000000173 -0.000000254 0.000000147 31 6 0.000000534 -0.000000474 0.000000087 32 1 -0.000000698 0.000000596 -0.000000267 33 1 0.000000179 0.000000522 -0.000000241 34 1 -0.000000089 -0.000000173 0.000000073 35 1 -0.000001035 -0.000000401 0.000000167 36 1 -0.000000289 0.000000034 -0.000000046 37 1 0.000000900 -0.000000144 0.000000053 38 1 0.000000946 -0.000000168 0.000000057 39 1 0.000000978 -0.000000301 0.000000109 40 1 -0.000000001 -0.000000413 0.000000162 41 1 -0.000000038 -0.000000264 0.000000125 42 1 -0.000000368 0.000000516 -0.000000246 43 1 0.000000016 0.000000600 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000031 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 DE= 2.14D-11 DEPred=-2.12D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00072 0.00234 0.00536 0.00609 0.00903 Eigenvalues --- 0.01164 0.01393 0.01517 0.01587 0.01793 Eigenvalues --- 0.01821 0.01842 0.01987 0.02024 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02160 0.02165 Eigenvalues --- 0.02169 0.02190 0.02196 0.02200 0.02205 Eigenvalues --- 0.02226 0.02317 0.02335 0.02446 0.02477 Eigenvalues --- 0.02497 0.03415 0.04623 0.05291 0.05538 Eigenvalues --- 0.05770 0.06312 0.06439 0.07292 0.07594 Eigenvalues --- 0.08165 0.08250 0.09321 0.12638 0.14175 Eigenvalues --- 0.15468 0.15716 0.15898 0.15935 0.15983 Eigenvalues --- 0.15997 0.16006 0.16012 0.16078 0.16117 Eigenvalues --- 0.16347 0.16669 0.19613 0.21973 0.22116 Eigenvalues --- 0.22933 0.23240 0.23300 0.23611 0.23665 Eigenvalues --- 0.23993 0.24520 0.24806 0.24923 0.25005 Eigenvalues --- 0.25037 0.25220 0.25886 0.25969 0.26153 Eigenvalues --- 0.27421 0.31371 0.33117 0.33904 0.34412 Eigenvalues --- 0.34534 0.34895 0.35077 0.35263 0.35303 Eigenvalues --- 0.35315 0.35399 0.35438 0.35522 0.35785 Eigenvalues --- 0.35983 0.36073 0.36625 0.37377 0.40508 Eigenvalues --- 0.40681 0.41093 0.41632 0.42351 0.42549 Eigenvalues --- 0.43120 0.44018 0.44841 0.45416 0.45473 Eigenvalues --- 0.46092 0.46398 0.46672 0.47450 0.48453 Eigenvalues --- 0.49290 0.51118 0.51813 0.52260 0.53343 Eigenvalues --- 0.53758 0.54498 0.54778 0.56193 0.57251 Eigenvalues --- 0.61017 0.67775 1.26178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.05757094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69017 0.30983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 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-0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 -0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 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0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 -0.00000 0.00000 -0.00000 0.10057 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 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-0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.129186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767732 2 9 0 -0.083846 7.408592 1.301452 3 9 0 3.023843 10.139020 4.855566 4 8 0 2.705921 5.902439 5.080487 5 1 0 1.753000 5.744106 5.047658 6 7 0 4.790326 6.209164 1.518910 7 7 0 4.790072 8.214293 2.570608 8 7 0 4.681793 7.206342 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112508 9.178040 15.967688 11 6 0 4.855793 7.563841 1.423998 12 6 0 4.670872 6.022913 2.818362 13 6 0 4.425364 7.483150 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313788 7.389150 3.191949 17 6 0 0.638649 8.094489 2.203737 18 6 0 0.638883 9.495161 2.177025 19 6 0 1.427185 10.145332 3.095520 20 6 0 2.153028 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215250 6.443643 12.212626 27 6 0 0.857609 6.921033 13.464292 28 6 0 0.557676 8.280373 13.629493 29 6 0 0.622563 9.153156 12.534085 30 6 0 0.980677 8.665579 11.286987 31 6 0 0.188208 8.776320 14.918942 32 1 0 4.962243 8.086603 0.483650 33 1 0 4.574567 5.079711 3.334966 34 1 0 1.295445 6.306358 3.159609 35 1 0 -0.023161 10.010614 1.482528 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009650 38 1 0 1.460645 5.391822 12.104701 39 1 0 0.812981 6.251913 14.317341 40 1 0 0.390618 10.204673 12.668833 41 1 0 1.034862 9.330061 10.431270 42 1 0 4.729542 8.509727 5.044910 43 1 0 5.000981 6.799673 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492057 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449541 4.138074 4.679069 7 N 6.491397 5.100489 3.470615 3.998482 4.632646 8 N 5.317809 5.237394 3.644847 2.866386 3.636325 9 N 2.607648 7.746687 4.761308 4.199634 4.222801 10 N 9.350053 14.772618 11.586175 11.713422 11.598236 11 C 7.237123 4.943597 4.665109 4.555450 5.105847 12 C 5.580278 5.179621 4.879061 2.998793 3.682590 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518478 17 C 6.407887 1.344088 4.111137 4.165860 3.854084 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759377 3.604392 2.376366 4.855657 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883501 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524884 6.629816 4.442439 4.359704 24 C 2.562703 8.665305 6.088162 4.896625 4.846888 25 C 3.993160 9.902540 7.084263 6.353099 6.278000 26 C 4.687197 11.030526 8.429303 7.306326 7.219093 27 C 6.065418 12.208961 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301524 9.129897 9.028252 29 C 6.313870 11.389230 8.105413 8.394263 8.303379 30 C 5.003751 10.120481 6.907151 7.009426 6.932584 31 C 8.190933 13.688708 10.543686 10.554300 10.444383 32 H 8.269703 5.156695 5.204177 5.567089 6.051173 33 H 5.038788 5.591035 5.505776 2.686180 3.366894 34 H 4.796666 2.563223 4.533533 2.417098 2.022427 35 H 8.148648 2.609022 4.547318 6.104942 5.836779 36 H 3.771409 6.151799 2.217522 3.379474 3.629878 37 H 2.431807 9.298015 7.699153 5.220277 5.094002 38 H 4.398594 11.097883 8.805080 7.151994 7.071877 39 H 6.757446 13.097923 10.465310 9.435297 9.331052 40 H 7.149426 11.715824 8.245322 9.025123 8.935047 41 H 4.950278 9.396656 5.974859 6.570534 6.508309 42 H 4.901823 6.196344 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140807 2.837848 4.670259 12.080823 16 C 4.034569 3.626497 3.383943 5.632834 12.978981 17 C 4.610842 4.169324 4.327231 6.712184 13.826954 18 C 5.335295 4.362099 4.820891 6.961697 13.814758 19 C 5.412008 3.913241 4.400700 6.210330 12.999963 20 C 4.899346 3.272982 3.448521 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838783 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277930 10.434705 9.440930 3.712326 4.831186 27 C 12.596236 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592703 29 C 12.139662 10.840685 10.125597 4.214259 3.511493 30 C 10.768599 9.523152 8.776187 2.830230 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201355 35 H 6.133679 5.251467 5.824784 7.895460 14.509343 36 H 6.190329 4.678731 4.164562 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698454 38 H 11.127164 10.485722 9.398092 4.066488 5.633198 39 H 13.402274 12.556032 11.561415 5.818868 3.484594 40 H 12.634964 11.193345 10.588999 4.856647 3.491354 41 H 10.162366 8.782742 8.145454 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242778 2.081802 4.627142 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527633 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641425 4.738769 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050333 7.007735 6.153478 7.062418 26 C 11.441280 10.018509 8.097810 7.286559 8.287246 27 C 12.703045 11.343871 9.339619 8.545738 9.479461 28 C 12.959990 11.785374 9.625552 8.829254 9.615487 29 C 11.995007 10.981006 8.733579 7.926248 8.588409 30 C 10.654056 9.608269 7.394733 6.553237 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458417 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930565 2.194421 2.681881 37 H 9.654530 7.955486 6.557268 5.689066 6.847422 38 H 11.415871 9.845807 8.110181 7.328411 8.435422 39 H 13.575853 12.131046 10.206429 9.435258 10.422349 40 H 12.383784 11.525601 9.208675 8.423842 8.950407 41 H 9.942334 9.061687 6.785474 5.939903 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371291 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314033 23 C 6.509100 7.736555 8.337998 7.848753 6.698769 24 C 6.612693 7.740263 8.114284 7.460818 6.338333 25 C 7.918071 8.963329 9.218842 8.503292 7.447994 26 C 9.070629 10.160493 10.505106 9.842207 8.768886 27 C 10.293117 11.323649 11.579135 10.873452 9.851291 28 C 10.502776 11.427554 11.517001 10.733066 9.795339 29 C 9.532314 10.384465 10.362718 9.524617 8.637412 30 C 8.201822 9.107610 9.154040 8.336017 7.386555 31 C 11.862273 12.741437 12.770133 11.966728 11.077668 32 H 4.597015 4.653195 4.852113 4.853541 4.740924 33 H 3.998330 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841768 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368901 8.601698 9.281315 8.861147 7.728434 38 H 9.134989 10.296075 10.773645 10.186379 9.068256 39 H 11.194573 12.254178 12.567269 11.893916 10.855602 40 H 9.929287 10.678606 10.518702 9.629451 8.837175 41 H 7.500181 8.329221 8.265387 7.391334 6.490450 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469651 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477236 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310904 6.641690 8.012567 35 H 6.067218 7.165129 9.292811 9.036995 10.083744 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199338 4.841624 2.722701 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081437 5.890118 7.081462 43 H 2.828948 3.538338 5.256499 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663954 13.865458 12.852367 11.528234 33 H 9.589482 10.945752 11.504648 10.809027 9.434466 34 H 9.054413 10.332280 10.679864 9.820276 8.468723 35 H 11.375059 12.404997 12.283316 11.103563 9.947072 36 H 6.241206 7.311720 7.303596 6.217305 4.921498 37 H 2.892100 4.220927 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245915 9.402223 9.547363 8.565572 7.282981 43 H 7.731381 8.995350 9.398644 8.628813 7.304434 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494643 5.436344 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427861 4.527121 5.885844 37 H 6.590163 10.691907 7.331817 7.063747 10.222189 38 H 4.581907 12.432693 9.311401 8.993238 11.677564 39 H 2.669250 14.558622 11.667740 11.168291 13.399978 40 H 2.672855 13.185775 11.440793 10.317020 11.195638 41 H 4.600288 10.766878 8.997362 7.879577 9.036734 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589296 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547359 6.311439 4.962533 4.303520 0.000000 41 H 4.118545 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381388 10.315773 8.934390 43 H 3.403371 6.086131 7.641359 9.793955 9.193228 41 42 43 41 H 0.000000 42 H 6.583046 0.000000 43 H 6.829264 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159544928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709882291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000011 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2840. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3306 2643. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 0.000000019 0.000000084 2 9 -0.000000499 -0.000000464 0.000000186 3 9 -0.000000662 0.000000229 -0.000000017 4 8 0.000000170 0.000000132 -0.000000052 5 1 0.000000211 -0.000000080 0.000000029 6 7 -0.000000212 0.000000558 -0.000000257 7 7 -0.000000528 0.000000549 -0.000000225 8 7 -0.000000248 0.000000531 -0.000000238 9 7 0.000000137 -0.000000087 0.000000085 10 7 0.000000522 -0.000000500 0.000000204 11 6 -0.000000510 0.000000552 -0.000000262 12 6 -0.000000064 0.000000531 -0.000000232 13 6 -0.000000171 0.000000461 -0.000000201 14 6 -0.000000107 0.000000156 -0.000000079 15 6 -0.000000331 -0.000000093 0.000000052 16 6 -0.000000296 -0.000000172 0.000000084 17 6 -0.000000549 -0.000000321 0.000000148 18 6 -0.000000883 -0.000000381 0.000000084 19 6 -0.000000874 0.000000115 0.000000069 20 6 -0.000000646 -0.000000099 0.000000026 21 6 -0.000000085 0.000000078 -0.000000032 22 6 0.000000171 -0.000000028 -0.000000013 23 6 0.000000666 -0.000000065 -0.000000005 24 6 0.000000429 -0.000000155 0.000000013 25 6 0.000000453 -0.000000223 0.000000088 26 6 0.000000737 -0.000000213 0.000000046 27 6 0.000000762 -0.000000344 0.000000088 28 6 0.000000490 -0.000000369 0.000000142 29 6 0.000000207 -0.000000300 0.000000114 30 6 0.000000201 -0.000000283 0.000000087 31 6 0.000000478 -0.000000395 0.000000271 32 1 -0.000000700 0.000000598 -0.000000266 33 1 0.000000180 0.000000506 -0.000000233 34 1 -0.000000090 -0.000000162 0.000000076 35 1 -0.000001017 -0.000000412 0.000000194 36 1 -0.000000293 0.000000093 -0.000000034 37 1 0.000000916 -0.000000059 -0.000000005 38 1 0.000000920 -0.000000121 0.000000064 39 1 0.000000958 -0.000000297 0.000000126 40 1 -0.000000001 -0.000000366 0.000000179 41 1 -0.000000027 -0.000000241 0.000000118 42 1 -0.000000361 0.000000536 -0.000000238 43 1 0.000000028 0.000000589 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001017 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000025 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 36 DE= -4.64D-11 DEPred=-3.13D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00267 0.00536 0.00609 0.00892 Eigenvalues --- 0.01164 0.01392 0.01515 0.01589 0.01793 Eigenvalues --- 0.01815 0.01837 0.01981 0.02021 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02169 0.02189 0.02195 0.02200 0.02204 Eigenvalues --- 0.02213 0.02317 0.02337 0.02446 0.02477 Eigenvalues --- 0.02497 0.03414 0.04610 0.05293 0.05538 Eigenvalues --- 0.05760 0.06318 0.06439 0.07288 0.07598 Eigenvalues --- 0.08164 0.08269 0.09324 0.12638 0.14165 Eigenvalues --- 0.15458 0.15725 0.15882 0.15932 0.15982 Eigenvalues --- 0.15998 0.16006 0.16013 0.16077 0.16129 Eigenvalues --- 0.16347 0.16632 0.19627 0.21949 0.22100 Eigenvalues --- 0.22933 0.23238 0.23308 0.23621 0.23636 Eigenvalues --- 0.23993 0.24524 0.24829 0.24933 0.25004 Eigenvalues --- 0.25039 0.25223 0.25885 0.25945 0.26177 Eigenvalues --- 0.27433 0.31437 0.33114 0.33907 0.34417 Eigenvalues --- 0.34527 0.34900 0.35041 0.35266 0.35298 Eigenvalues --- 0.35313 0.35397 0.35448 0.35524 0.35778 Eigenvalues --- 0.35991 0.36053 0.36719 0.37357 0.40426 Eigenvalues --- 0.40708 0.41110 0.41650 0.42359 0.42526 Eigenvalues --- 0.43068 0.44023 0.44837 0.45453 0.45549 Eigenvalues --- 0.46090 0.46382 0.46682 0.47425 0.48490 Eigenvalues --- 0.49144 0.51226 0.51834 0.52273 0.53345 Eigenvalues --- 0.53743 0.54523 0.54907 0.56187 0.57357 Eigenvalues --- 0.61059 0.67672 1.26178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.03639112D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.45556874D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59641 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 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2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 -0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 -0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 0.00000 -0.00002 -0.00002 -2.96714 D80 0.17258 -0.00000 0.00000 -0.00002 -0.00002 0.17256 D81 0.19365 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-0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.168154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083848 7.408577 1.301456 3 9 0 3.023833 10.139021 4.855565 4 8 0 2.705930 5.902438 5.080489 5 1 0 1.753010 5.744102 5.047657 6 7 0 4.790331 6.209170 1.518910 7 7 0 4.790069 8.214301 2.570606 8 7 0 4.681794 7.206349 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112504 9.178044 15.967687 11 6 0 4.855792 7.563848 1.423996 12 6 0 4.670879 6.022920 2.818362 13 6 0 4.425366 7.483158 4.851299 14 6 0 2.925407 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313788 7.389142 3.191951 17 6 0 0.638645 8.094478 2.203740 18 6 0 0.638872 9.495150 2.177028 19 6 0 1.427173 10.145326 3.095521 20 6 0 2.153020 9.479379 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210271 7.097097 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215220 6.443638 12.212620 27 6 0 0.857581 6.921029 13.464285 28 6 0 0.557677 8.280375 13.629492 29 6 0 0.622592 9.153162 12.534089 30 6 0 0.980705 8.665584 11.286992 31 6 0 0.188211 8.776323 14.918941 32 1 0 4.962239 8.086609 0.483648 33 1 0 4.574579 5.079718 3.334966 34 1 0 1.295451 6.306351 3.159612 35 1 0 -0.023176 10.010600 1.482531 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578061 4.605297 10.009649 38 1 0 1.460590 5.391812 12.104692 39 1 0 0.812929 6.251904 14.317331 40 1 0 0.390670 10.204684 12.668841 41 1 0 1.034911 9.330070 10.431279 42 1 0 4.729540 8.509736 5.044907 43 1 0 5.000987 6.799684 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165623 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024290 5.449542 4.138074 4.679067 7 N 6.491399 5.100490 3.470616 3.998482 4.632644 8 N 5.317811 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350054 14.772615 11.586171 11.713422 11.598240 11 C 7.237125 4.943599 4.665110 4.555450 5.105844 12 C 5.580281 5.179622 4.879062 2.998793 3.682588 13 C 4.263132 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518475 17 C 6.407882 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060671 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524877 6.629816 4.442438 4.359704 24 C 2.562703 8.665300 6.088161 4.896625 4.846889 25 C 3.993160 9.902535 7.084262 6.353100 6.278002 26 C 4.687197 11.030511 8.429306 7.306326 7.219090 27 C 6.065418 12.208948 9.442362 8.645344 8.545559 28 C 6.766602 12.375461 9.301521 9.129897 9.028255 29 C 6.313871 11.389235 8.105406 8.394263 8.303385 30 C 5.003752 10.120487 6.907144 7.009426 6.932591 31 C 8.190934 13.688705 10.543683 10.554301 10.444387 32 H 8.269704 5.156697 5.204178 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148643 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298007 7.699152 5.220276 5.094001 38 H 4.398594 11.097861 8.805087 7.151995 7.071871 39 H 6.757446 13.097904 10.465313 9.435297 9.331049 40 H 7.149427 11.715837 8.245311 9.025123 8.935056 41 H 4.950279 9.396671 5.974847 6.570534 6.508319 42 H 4.901827 6.196344 2.366401 3.300646 4.063061 43 H 3.913207 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383944 5.632832 12.978979 17 C 4.610844 4.169325 4.327232 6.712181 13.826951 18 C 5.335298 4.362100 4.820892 6.961694 13.814753 19 C 5.412011 3.913242 4.400701 6.210328 12.999958 20 C 4.899347 3.272983 3.448522 5.075147 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957150 6.838786 2.308627 7.765170 24 C 8.852589 7.979646 7.010183 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277935 10.434712 9.440938 3.712328 4.831186 27 C 12.596240 11.653723 10.710041 4.854143 3.507450 28 C 12.995055 11.841303 11.022352 5.056574 2.592704 29 C 12.139658 10.840679 10.125591 4.214257 3.511493 30 C 10.768595 9.523145 8.776181 2.830227 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201354 35 H 6.133681 5.251469 5.824785 7.895457 14.509337 36 H 6.190329 4.678730 4.164561 2.552755 9.713803 37 H 9.218662 8.870246 7.696735 3.344740 7.698458 38 H 11.127175 10.485736 9.398107 4.066492 5.633198 39 H 13.402281 12.556042 11.561425 5.818870 3.484595 40 H 12.634956 11.193333 10.588988 4.856644 3.491354 41 H 10.162358 8.782729 8.145442 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242778 2.081802 4.627144 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252874 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640911 23 C 8.806897 7.218521 5.641429 4.738769 5.883232 24 C 8.974042 7.624609 5.689304 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441286 10.018516 8.097820 7.286561 8.287242 27 C 12.703050 11.343876 9.339626 8.545740 9.479457 28 C 12.959989 11.785375 9.625552 8.829253 9.615485 29 C 11.995001 10.981001 8.733571 7.926246 8.588408 30 C 10.654051 9.608265 7.394726 6.553234 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557271 5.689066 6.847419 38 H 11.415883 9.845820 8.110199 7.328416 8.435418 39 H 13.575861 12.131055 10.206441 9.435260 10.422345 40 H 12.383774 11.525593 9.208662 8.423837 8.950408 41 H 9.942324 9.061678 6.785459 5.939898 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542732 5.742093 6.165852 5.524375 4.314031 23 C 6.509096 7.736549 8.337992 7.848748 6.698767 24 C 6.612689 7.740258 8.114279 7.460815 6.338331 25 C 7.918068 8.963325 9.218837 8.503288 7.447992 26 C 9.070620 10.160481 10.505095 9.842201 8.768883 27 C 10.293109 11.323639 11.579124 10.873445 9.851287 28 C 10.502773 11.427550 11.516996 10.733061 9.795336 29 C 9.532316 10.384468 10.362719 9.524616 8.637409 30 C 8.201825 9.107613 9.154042 8.336016 7.386552 31 C 11.862271 12.741434 12.770128 11.966723 11.077664 32 H 4.597017 4.653197 4.852115 4.853544 4.740925 33 H 3.998331 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368896 8.601691 9.281309 8.861143 7.728431 38 H 9.134978 10.296059 10.773631 10.186372 9.068254 39 H 11.194563 12.254164 12.567255 11.893908 10.855599 40 H 9.929293 10.678614 10.518707 9.629451 8.837172 41 H 7.500189 8.329232 8.265396 7.391337 6.490448 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942859 11.273786 33 H 4.648790 5.306280 6.699942 7.282980 8.733577 34 H 3.892986 4.636603 6.310900 6.641688 8.012565 35 H 6.067217 7.165126 9.292804 9.036989 10.083738 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199344 4.841627 2.722698 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954307 6.188695 5.904567 4.627129 3.408401 41 H 4.473328 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890121 7.081464 43 H 2.828948 3.538341 5.256504 5.446303 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865458 12.852362 11.528229 33 H 9.589489 10.945757 11.504649 10.809024 9.434462 34 H 9.054404 10.332273 10.679863 9.820280 8.468728 35 H 11.375045 12.404984 12.283311 11.103564 9.947074 36 H 6.241209 7.311722 7.303595 6.217300 4.921492 37 H 2.892098 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245927 9.402233 9.547363 8.565562 7.282971 43 H 7.731395 8.995361 9.398645 8.628805 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876007 3.505433 0.000000 35 H 13.494637 5.436347 6.991742 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590166 10.691908 7.331819 7.063742 10.222182 38 H 4.581906 12.432704 9.311413 8.993225 11.677545 39 H 2.669250 14.558630 11.667748 11.168280 13.399961 40 H 2.672855 13.185766 11.440786 10.317028 11.195645 41 H 4.600288 10.766869 8.997354 7.879588 9.036745 42 H 10.871581 4.586750 3.835744 4.494687 6.126290 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589303 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547351 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962436 2.487304 42 H 2.700717 7.058691 8.381410 10.315788 8.934372 43 H 3.403369 6.086137 7.641384 9.793972 9.193212 41 42 43 41 H 0.000000 42 H 6.583026 0.000000 43 H 6.829245 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159881276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710218796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000022 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3281 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 0.000000023 -0.000000004 2 9 -0.000000502 -0.000000458 0.000000188 3 9 -0.000000792 0.000000122 -0.000000148 4 8 0.000000203 0.000000092 -0.000000065 5 1 0.000000186 -0.000000061 0.000000038 6 7 -0.000000227 0.000000570 -0.000000214 7 7 -0.000000529 0.000000620 -0.000000264 8 7 -0.000000232 0.000000494 -0.000000200 9 7 0.000000146 -0.000000139 0.000000080 10 7 0.000000513 -0.000000488 0.000000233 11 6 -0.000000503 0.000000533 -0.000000261 12 6 -0.000000067 0.000000493 -0.000000285 13 6 -0.000000158 0.000000493 -0.000000208 14 6 -0.000000133 0.000000072 -0.000000019 15 6 -0.000000295 0.000000078 0.000000069 16 6 -0.000000330 -0.000000229 0.000000053 17 6 -0.000000592 -0.000000303 0.000000091 18 6 -0.000000837 -0.000000318 0.000000137 19 6 -0.000000834 -0.000000063 0.000000139 20 6 -0.000000569 0.000000078 0.000000055 21 6 -0.000000104 0.000000087 0.000000031 22 6 0.000000195 0.000000013 -0.000000045 23 6 0.000000667 -0.000000031 0.000000018 24 6 0.000000418 -0.000000087 0.000000054 25 6 0.000000453 -0.000000162 0.000000039 26 6 0.000000748 -0.000000186 0.000000014 27 6 0.000000764 -0.000000337 0.000000127 28 6 0.000000490 -0.000000329 0.000000106 29 6 0.000000209 -0.000000324 0.000000069 30 6 0.000000182 -0.000000320 0.000000129 31 6 0.000000486 -0.000000413 0.000000243 32 1 -0.000000700 0.000000599 -0.000000255 33 1 0.000000181 0.000000506 -0.000000230 34 1 -0.000000084 -0.000000197 0.000000075 35 1 -0.000001011 -0.000000414 0.000000187 36 1 -0.000000293 0.000000083 -0.000000049 37 1 0.000000897 -0.000000123 0.000000042 38 1 0.000000949 -0.000000161 0.000000073 39 1 0.000000973 -0.000000306 0.000000150 40 1 -0.000000015 -0.000000384 0.000000185 41 1 -0.000000045 -0.000000251 0.000000132 42 1 -0.000000361 0.000000551 -0.000000236 43 1 0.000000023 0.000000581 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 37 DE= 3.27D-11 DEPred=-1.17D-12 R=-2.80D+01 Trust test=-2.80D+01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00059 0.00241 0.00536 0.00610 0.00903 Eigenvalues --- 0.01161 0.01392 0.01518 0.01588 0.01793 Eigenvalues --- 0.01819 0.01839 0.01989 0.02024 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02158 0.02165 Eigenvalues --- 0.02169 0.02191 0.02196 0.02200 0.02207 Eigenvalues --- 0.02221 0.02317 0.02337 0.02447 0.02476 Eigenvalues --- 0.02496 0.03422 0.04626 0.05291 0.05539 Eigenvalues --- 0.05785 0.06322 0.06447 0.07309 0.07590 Eigenvalues --- 0.08164 0.08271 0.09325 0.12639 0.14164 Eigenvalues --- 0.15465 0.15752 0.15893 0.15932 0.15984 Eigenvalues --- 0.15998 0.16008 0.16013 0.16073 0.16128 Eigenvalues --- 0.16350 0.16674 0.19625 0.21985 0.22104 Eigenvalues --- 0.22943 0.23244 0.23327 0.23609 0.23648 Eigenvalues --- 0.23997 0.24523 0.24829 0.24926 0.25013 Eigenvalues --- 0.25037 0.25226 0.25888 0.25964 0.26202 Eigenvalues --- 0.27444 0.31439 0.33102 0.33927 0.34419 Eigenvalues --- 0.34565 0.34901 0.35049 0.35265 0.35298 Eigenvalues --- 0.35312 0.35399 0.35455 0.35530 0.35771 Eigenvalues --- 0.35988 0.36080 0.36723 0.37398 0.40493 Eigenvalues --- 0.40723 0.41147 0.41687 0.42357 0.42532 Eigenvalues --- 0.43107 0.44020 0.44841 0.45453 0.45571 Eigenvalues --- 0.46090 0.46387 0.46704 0.47377 0.48498 Eigenvalues --- 0.49091 0.51194 0.51844 0.52270 0.53293 Eigenvalues --- 0.53755 0.54477 0.54745 0.56164 0.57351 Eigenvalues --- 0.60984 0.67780 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.28620391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16352 0.83648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 -0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 -0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 -0.00000 2.25221 A8 1.95793 0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 -0.00000 0.00000 0.00000 1.94706 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2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 0.00000 2.07340 A61 2.08915 -0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 0.00000 2.09631 A65 2.09189 0.00000 -0.00000 0.00000 -0.00000 2.09189 A66 2.09499 0.00000 -0.00000 0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 -0.00000 0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 0.00000 2.10270 A73 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 -0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 -0.00000 0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 -0.00000 0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00240 D4 3.11872 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0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 -0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 -0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 -0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 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3.13335 D77 -3.10918 0.00000 0.00000 -0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 -0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00002 0.00000 0.00002 -2.96712 D80 0.17256 0.00000 0.00002 0.00000 0.00002 0.17258 D81 0.19362 0.00000 0.00002 0.00000 0.00002 0.19364 D82 -2.94987 0.00000 0.00002 0.00000 0.00002 -2.94985 D83 -3.13615 -0.00000 0.00000 -0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 -0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11883 D87 3.13654 -0.00000 -0.00000 0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 -0.00000 0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 -0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 -0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 -0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 -0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.894724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083846 7.408589 1.301452 3 9 0 3.023840 10.139020 4.855566 4 8 0 2.705922 5.902439 5.080488 5 1 0 1.753002 5.744105 5.047657 6 7 0 4.790328 6.209165 1.518911 7 7 0 4.790072 8.214295 2.570608 8 7 0 4.681793 7.206343 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178041 15.967688 11 6 0 4.855793 7.563842 1.423998 12 6 0 4.670874 6.022914 2.818363 13 6 0 4.425365 7.483152 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313788 7.389148 3.191949 17 6 0 0.638648 8.094487 2.203738 18 6 0 0.638881 9.495159 2.177025 19 6 0 1.427183 10.145331 3.095520 20 6 0 2.153026 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215245 6.443642 12.212625 27 6 0 0.857605 6.921032 13.464290 28 6 0 0.557676 8.280373 13.629493 29 6 0 0.622568 9.153157 12.534085 30 6 0 0.980682 8.665580 11.286988 31 6 0 0.188209 8.776320 14.918942 32 1 0 4.962243 8.086603 0.483649 33 1 0 4.574569 5.079713 3.334967 34 1 0 1.295446 6.306357 3.159610 35 1 0 -0.023164 10.010612 1.482528 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578056 4.605298 10.009649 38 1 0 1.460636 5.391821 12.104699 39 1 0 0.812972 6.251911 14.317339 40 1 0 0.390627 10.204675 12.668835 41 1 0 1.034870 9.330063 10.431272 42 1 0 4.729541 8.509729 5.044909 43 1 0 5.000982 6.799676 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024289 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586174 11.713422 11.598238 11 C 7.237123 4.943598 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879062 2.998793 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846888 25 C 3.993159 9.902539 7.084263 6.353099 6.278001 26 C 4.687197 11.030523 8.429303 7.306326 7.219092 27 C 6.065418 12.208959 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301523 9.129897 9.028253 29 C 6.313870 11.389231 8.105412 8.394263 8.303380 30 C 5.003751 10.120483 6.907150 7.009426 6.932586 31 C 8.190933 13.688708 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298013 7.699152 5.220276 5.094002 38 H 4.398593 11.097879 8.805081 7.151994 7.071876 39 H 6.757445 13.097920 10.465310 9.435296 9.331052 40 H 7.149426 11.715827 8.245320 9.025123 8.935049 41 H 4.950278 9.396659 5.974857 6.570534 6.508311 42 H 4.901824 6.196344 2.366401 3.300646 4.063061 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632834 12.978981 17 C 4.610843 4.169324 4.327231 6.712184 13.826954 18 C 5.335296 4.362100 4.820891 6.961696 13.814758 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277930 10.434706 9.440931 3.712326 4.831186 27 C 12.596236 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840685 10.125596 4.214259 3.511493 30 C 10.768599 9.523151 8.776186 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201355 35 H 6.133680 5.251468 5.824785 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698455 38 H 11.127165 10.485724 9.398094 4.066489 5.633198 39 H 13.402274 12.556034 11.561416 5.818868 3.484594 40 H 12.634963 11.193343 10.588997 4.856647 3.491354 41 H 10.162364 8.782740 8.145452 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643650 3.527632 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641426 4.738769 5.883234 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062418 26 C 11.441281 10.018510 8.097811 7.286559 8.287245 27 C 12.703046 11.343871 9.339620 8.545738 9.479460 28 C 12.959990 11.785374 9.625551 8.829253 9.615487 29 C 11.995006 10.981005 8.733577 7.926248 8.588409 30 C 10.654055 9.608268 7.394732 6.553237 7.256775 31 C 14.330735 13.194678 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557269 5.689066 6.847421 38 H 11.415873 9.845808 8.110184 7.328411 8.435421 39 H 13.575854 12.131047 10.206431 9.435258 10.422348 40 H 12.383783 11.525599 9.208672 8.423841 8.950408 41 H 9.942333 9.061685 6.785471 5.939903 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509099 7.736553 8.337997 7.848752 6.698769 24 C 6.612692 7.740262 8.114282 7.460818 6.338332 25 C 7.918071 8.963328 9.218841 8.503292 7.447994 26 C 9.070627 10.160491 10.505104 9.842206 8.768886 27 C 10.293116 11.323647 11.579133 10.873451 9.851290 28 C 10.502776 11.427554 11.517001 10.733065 9.795338 29 C 9.532314 10.384466 10.362718 9.524617 8.637411 30 C 8.201822 9.107611 9.154040 8.336017 7.386554 31 C 11.862273 12.741437 12.770132 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368900 8.601696 9.281314 8.861146 7.728433 38 H 9.134987 10.296072 10.773642 10.186378 9.068255 39 H 11.194571 12.254176 12.567267 11.893915 10.855601 40 H 9.929289 10.678608 10.518703 9.629451 8.837175 41 H 7.500182 8.329223 8.265389 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199339 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081463 43 H 2.828947 3.538339 5.256500 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663954 13.865459 12.852366 11.528234 33 H 9.589483 10.945752 11.504648 10.809026 9.434464 34 H 9.054411 10.332278 10.679864 9.820277 8.468724 35 H 11.375056 12.404994 12.283316 11.103563 9.947073 36 H 6.241206 7.311720 7.303596 6.217304 4.921497 37 H 2.892100 4.220926 5.258385 5.288549 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245917 9.402225 9.547363 8.565570 7.282979 43 H 7.731383 8.995352 9.398644 8.628812 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494643 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691907 7.331817 7.063746 10.222187 38 H 4.581907 12.432695 9.311402 8.993236 11.677560 39 H 2.669250 14.558624 11.667741 11.168289 13.399975 40 H 2.672855 13.185774 11.440791 10.317022 11.195640 41 H 4.600288 10.766877 8.997361 7.879580 9.036736 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240901 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381392 10.315775 8.934387 43 H 3.403370 6.086133 7.641363 9.793958 9.193224 41 42 43 41 H 0.000000 42 H 6.583042 0.000000 43 H 6.829260 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159532375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709869776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000019 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2788 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000000015 0.000000005 2 9 -0.000000468 -0.000000424 0.000000230 3 9 -0.000000692 0.000000204 -0.000000058 4 8 0.000000191 0.000000109 -0.000000053 5 1 0.000000186 -0.000000082 0.000000032 6 7 -0.000000226 0.000000560 -0.000000237 7 7 -0.000000532 0.000000558 -0.000000255 8 7 -0.000000241 0.000000523 -0.000000223 9 7 0.000000151 -0.000000057 0.000000025 10 7 0.000000522 -0.000000499 0.000000207 11 6 -0.000000502 0.000000568 -0.000000248 12 6 -0.000000056 0.000000519 -0.000000255 13 6 -0.000000181 0.000000465 -0.000000221 14 6 -0.000000086 0.000000187 -0.000000098 15 6 -0.000000376 -0.000000054 0.000000002 16 6 -0.000000313 -0.000000127 0.000000065 17 6 -0.000000529 -0.000000290 0.000000154 18 6 -0.000000828 -0.000000330 0.000000158 19 6 -0.000000905 -0.000000129 0.000000039 20 6 -0.000000677 -0.000000018 0.000000002 21 6 -0.000000081 0.000000079 -0.000000062 22 6 0.000000158 0.000000015 0.000000025 23 6 0.000000664 -0.000000085 0.000000029 24 6 0.000000427 -0.000000136 0.000000033 25 6 0.000000450 -0.000000212 0.000000093 26 6 0.000000724 -0.000000200 0.000000079 27 6 0.000000755 -0.000000323 0.000000102 28 6 0.000000490 -0.000000368 0.000000142 29 6 0.000000206 -0.000000310 0.000000129 30 6 0.000000193 -0.000000264 0.000000103 31 6 0.000000486 -0.000000407 0.000000241 32 1 -0.000000700 0.000000594 -0.000000257 33 1 0.000000182 0.000000501 -0.000000229 34 1 -0.000000084 -0.000000160 0.000000079 35 1 -0.000000990 -0.000000431 0.000000224 36 1 -0.000000294 0.000000104 -0.000000034 37 1 0.000000899 -0.000000126 0.000000042 38 1 0.000000928 -0.000000156 0.000000062 39 1 0.000000958 -0.000000297 0.000000129 40 1 0.000000001 -0.000000370 0.000000180 41 1 -0.000000026 -0.000000235 0.000000110 42 1 -0.000000357 0.000000539 -0.000000232 43 1 0.000000033 0.000000580 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000990 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000010 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 38 DE= -1.73D-11 DEPred=-6.89D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00062 0.00269 0.00534 0.00609 0.00890 Eigenvalues --- 0.01164 0.01391 0.01515 0.01590 0.01793 Eigenvalues --- 0.01815 0.01837 0.01979 0.02021 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02169 0.02189 0.02196 0.02200 0.02204 Eigenvalues --- 0.02215 0.02317 0.02339 0.02446 0.02476 Eigenvalues --- 0.02497 0.03419 0.04612 0.05293 0.05542 Eigenvalues --- 0.05764 0.06315 0.06438 0.07294 0.07598 Eigenvalues --- 0.08164 0.08275 0.09327 0.12636 0.14161 Eigenvalues --- 0.15452 0.15719 0.15881 0.15927 0.15983 Eigenvalues --- 0.15998 0.16008 0.16015 0.16073 0.16133 Eigenvalues --- 0.16352 0.16619 0.19639 0.21957 0.22093 Eigenvalues --- 0.22939 0.23243 0.23309 0.23615 0.23632 Eigenvalues --- 0.23997 0.24529 0.24841 0.24933 0.25008 Eigenvalues --- 0.25041 0.25229 0.25885 0.25948 0.26190 Eigenvalues --- 0.27446 0.31475 0.33130 0.33911 0.34421 Eigenvalues --- 0.34545 0.34905 0.35025 0.35264 0.35295 Eigenvalues --- 0.35314 0.35397 0.35460 0.35530 0.35767 Eigenvalues --- 0.35997 0.36064 0.36737 0.37356 0.40453 Eigenvalues --- 0.40739 0.41123 0.41668 0.42362 0.42514 Eigenvalues --- 0.43092 0.44041 0.44832 0.45449 0.45560 Eigenvalues --- 0.46086 0.46354 0.46673 0.47366 0.48511 Eigenvalues --- 0.49011 0.51258 0.51898 0.52274 0.53276 Eigenvalues --- 0.53740 0.54541 0.54835 0.56164 0.57464 Eigenvalues --- 0.60985 0.67666 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.05529564D-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: 0.80657 0.19343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 -0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 0.00000 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0.00000 2.10388 A60 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 0.00000 2.08915 A62 2.10364 0.00000 -0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 -0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 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0.08180 -0.00000 0.00000 -0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 -0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 -0.00000 0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 -0.00000 -0.00000 -0.00000 -2.96712 D80 0.17258 -0.00000 -0.00000 -0.00000 -0.00000 0.17257 D81 0.19364 -0.00000 -0.00000 -0.00000 -0.00000 0.19364 D82 -2.94985 -0.00000 -0.00000 -0.00000 -0.00000 -2.94985 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 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=-3.419030D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083846 7.408587 1.301452 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570608 8 7 0 4.681793 7.206344 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178041 15.967689 11 6 0 4.855793 7.563843 1.423998 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483153 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191949 17 6 0 0.638648 8.094485 2.203738 18 6 0 0.638879 9.495157 2.177025 19 6 0 1.427181 10.145330 3.095520 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215240 6.443641 12.212624 27 6 0 0.857600 6.921031 13.464290 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622573 9.153158 12.534086 30 6 0 0.980686 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962242 8.086604 0.483649 33 1 0 4.574571 5.079714 3.334967 34 1 0 1.295447 6.306355 3.159610 35 1 0 -0.023166 10.010609 1.482528 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460627 5.391819 12.104698 39 1 0 0.812964 6.251909 14.317338 40 1 0 0.390636 10.204677 12.668837 41 1 0 1.034878 9.330064 10.431274 42 1 0 4.729541 8.509731 5.044909 43 1 0 5.000983 6.799677 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586173 11.713422 11.598238 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846888 25 C 3.993159 9.902539 7.084263 6.353099 6.278001 26 C 4.687197 11.030522 8.429304 7.306326 7.219092 27 C 6.065418 12.208957 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301522 9.129897 9.028254 29 C 6.313870 11.389233 8.105411 8.394263 8.303381 30 C 5.003751 10.120484 6.907149 7.009426 6.932587 31 C 8.190933 13.688709 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094002 38 H 4.398594 11.097876 8.805082 7.151994 7.071875 39 H 6.757445 13.097918 10.465311 9.435296 9.331052 40 H 7.149426 11.715830 8.245318 9.025123 8.935050 41 H 4.950278 9.396662 5.974855 6.570534 6.508313 42 H 4.901825 6.196344 2.366402 3.300646 4.063062 43 H 3.913204 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626497 3.383943 5.632834 12.978982 17 C 4.610843 4.169324 4.327231 6.712184 13.826955 18 C 5.335297 4.362100 4.820891 6.961696 13.814758 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899347 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831187 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024867 3.517126 5.827884 13.201356 35 H 6.133680 5.251468 5.824785 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696734 3.344740 7.698455 38 H 11.127167 10.485726 9.398097 4.066489 5.633198 39 H 13.402275 12.556035 11.561418 5.818869 3.484595 40 H 12.634961 11.193341 10.588995 4.856646 3.491354 41 H 10.162363 8.782738 8.145450 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624607 5.689302 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287245 27 C 12.703046 11.343872 9.339621 8.545739 9.479460 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995005 10.981004 8.733576 7.926247 8.588409 30 C 10.654055 9.608267 7.394730 6.553236 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654530 7.955486 6.557269 5.689066 6.847421 38 H 11.415875 9.845810 8.110187 7.328412 8.435421 39 H 13.575856 12.131048 10.206433 9.435258 10.422348 40 H 12.383781 11.525598 9.208670 8.423840 8.950408 41 H 9.942331 9.061684 6.785469 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509099 7.736553 8.337996 7.848751 6.698768 24 C 6.612692 7.740262 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218841 8.503291 7.447994 26 C 9.070626 10.160489 10.505103 9.842205 8.768885 27 C 10.293115 11.323646 11.579132 10.873450 9.851290 28 C 10.502776 11.427554 11.517001 10.733065 9.795338 29 C 9.532315 10.384467 10.362719 9.524618 8.637411 30 C 8.201823 9.107612 9.154041 8.336017 7.386554 31 C 11.862274 12.741437 12.770132 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368900 8.601696 9.281313 8.861146 7.728432 38 H 9.134986 10.296070 10.773641 10.186377 9.068255 39 H 11.194570 12.254174 12.567265 11.893914 10.855601 40 H 9.929290 10.678610 10.518705 9.629452 8.837175 41 H 7.500184 8.329226 8.265391 7.391336 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695429 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188697 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890118 7.081463 43 H 2.828947 3.538339 5.256500 5.446300 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528233 33 H 9.589483 10.945753 11.504648 10.809026 9.434464 34 H 9.054410 10.332278 10.679864 9.820278 8.468726 35 H 11.375055 12.404993 12.283316 11.103565 9.947074 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547362 8.565568 7.282978 43 H 7.731385 8.995353 9.398644 8.628810 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494643 5.436345 6.991741 4.274674 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331817 7.063746 10.222187 38 H 4.581907 12.432696 9.311403 8.993234 11.677558 39 H 2.669250 14.558625 11.667742 11.168288 13.399973 40 H 2.672855 13.185773 11.440790 10.317024 11.195642 41 H 4.600288 10.766876 8.997359 7.879582 9.036739 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381395 10.315778 8.934384 43 H 3.403370 6.086133 7.641366 9.793960 9.193222 41 42 43 41 H 0.000000 42 H 6.583039 0.000000 43 H 6.829257 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159368313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709705742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2480 2403. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 0.000000008 -0.000000025 2 9 -0.000000488 -0.000000443 0.000000205 3 9 -0.000000723 0.000000173 -0.000000080 4 8 0.000000164 0.000000114 -0.000000056 5 1 0.000000209 -0.000000080 0.000000032 6 7 -0.000000222 0.000000546 -0.000000252 7 7 -0.000000532 0.000000539 -0.000000241 8 7 -0.000000241 0.000000528 -0.000000236 9 7 0.000000161 -0.000000045 -0.000000010 10 7 0.000000518 -0.000000495 0.000000218 11 6 -0.000000504 0.000000581 -0.000000246 12 6 -0.000000060 0.000000533 -0.000000231 13 6 -0.000000169 0.000000473 -0.000000209 14 6 -0.000000103 0.000000184 -0.000000060 15 6 -0.000000372 0.000000002 -0.000000005 16 6 -0.000000294 -0.000000150 0.000000095 17 6 -0.000000539 -0.000000302 0.000000149 18 6 -0.000000826 -0.000000291 0.000000150 19 6 -0.000000872 -0.000000152 0.000000085 20 6 -0.000000652 -0.000000008 0.000000008 21 6 -0.000000088 0.000000081 -0.000000035 22 6 0.000000176 0.000000024 -0.000000020 23 6 0.000000667 -0.000000111 0.000000026 24 6 0.000000420 -0.000000114 0.000000062 25 6 0.000000447 -0.000000186 0.000000089 26 6 0.000000725 -0.000000212 0.000000109 27 6 0.000000738 -0.000000242 0.000000134 28 6 0.000000480 -0.000000344 0.000000167 29 6 0.000000197 -0.000000358 0.000000186 30 6 0.000000179 -0.000000239 0.000000128 31 6 0.000000522 -0.000000455 0.000000121 32 1 -0.000000700 0.000000593 -0.000000261 33 1 0.000000181 0.000000507 -0.000000234 34 1 -0.000000087 -0.000000162 0.000000077 35 1 -0.000001001 -0.000000429 0.000000211 36 1 -0.000000292 0.000000073 -0.000000036 37 1 0.000000894 -0.000000146 0.000000058 38 1 0.000000941 -0.000000170 0.000000056 39 1 0.000000969 -0.000000296 0.000000111 40 1 0.000000000 -0.000000394 0.000000167 41 1 -0.000000032 -0.000000242 0.000000104 42 1 -0.000000363 0.000000520 -0.000000238 43 1 0.000000027 0.000000588 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001001 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000010 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 39 Trust test= 0.00D+00 RLast= 8.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00066 0.00247 0.00535 0.00609 0.00895 Eigenvalues --- 0.01164 0.01391 0.01516 0.01588 0.01793 Eigenvalues --- 0.01819 0.01839 0.01983 0.02022 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02160 0.02165 Eigenvalues --- 0.02169 0.02190 0.02196 0.02200 0.02205 Eigenvalues --- 0.02223 0.02317 0.02338 0.02446 0.02476 Eigenvalues --- 0.02496 0.03422 0.04624 0.05293 0.05542 Eigenvalues --- 0.05770 0.06312 0.06440 0.07293 0.07607 Eigenvalues --- 0.08164 0.08267 0.09328 0.12636 0.14163 Eigenvalues --- 0.15451 0.15721 0.15890 0.15926 0.15982 Eigenvalues --- 0.15997 0.16008 0.16014 0.16072 0.16129 Eigenvalues --- 0.16352 0.16629 0.19635 0.21972 0.22092 Eigenvalues --- 0.22936 0.23244 0.23308 0.23612 0.23644 Eigenvalues --- 0.23997 0.24528 0.24829 0.24923 0.25013 Eigenvalues --- 0.25046 0.25236 0.25886 0.25954 0.26182 Eigenvalues --- 0.27450 0.31457 0.33127 0.33943 0.34419 Eigenvalues --- 0.34568 0.34904 0.35045 0.35261 0.35297 Eigenvalues --- 0.35314 0.35398 0.35457 0.35529 0.35770 Eigenvalues --- 0.35997 0.36089 0.36705 0.37369 0.40483 Eigenvalues --- 0.40732 0.41105 0.41655 0.42359 0.42507 Eigenvalues --- 0.43111 0.44038 0.44831 0.45446 0.45527 Eigenvalues --- 0.46079 0.46347 0.46674 0.47333 0.48496 Eigenvalues --- 0.48997 0.51214 0.51890 0.52269 0.53207 Eigenvalues --- 0.53742 0.54522 0.54674 0.56147 0.57455 Eigenvalues --- 0.60904 0.67749 1.26168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.22435671D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.60251748D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 0.00000 0.00000 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26744 0.00000 0.00000 0.00000 0.00000 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00003 0.00003 -2.96709 D80 0.17257 0.00000 0.00000 0.00003 0.00003 0.17260 D81 0.19364 0.00000 0.00000 0.00003 0.00003 0.19367 D82 -2.94985 0.00000 0.00000 0.00003 0.00003 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 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 0.000023 0.000004 NO Predicted change in Energy=-1.697809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190896 5.320776 7.767731 2 9 0 -0.083841 7.408605 1.301445 3 9 0 3.023850 10.139019 4.855568 4 8 0 2.705910 5.902439 5.080487 5 1 0 1.752989 5.744111 5.047656 6 7 0 4.790322 6.209156 1.518913 7 7 0 4.790077 8.214285 2.570611 8 7 0 4.681790 7.206334 3.464341 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112508 9.178035 15.967691 11 6 0 4.855795 7.563833 1.424000 12 6 0 4.670865 6.022905 2.818365 13 6 0 4.425361 7.483144 4.851302 14 6 0 2.925399 7.294825 5.180925 15 6 0 2.069769 8.089618 4.135557 16 6 0 1.313788 7.389157 3.191945 17 6 0 0.638655 8.094499 2.203732 18 6 0 0.638894 9.495171 2.177020 19 6 0 1.427197 10.145339 3.095517 20 6 0 2.153035 9.479386 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210264 7.097098 7.635761 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306406 11.109503 26 6 0 1.215280 6.443648 12.212632 27 6 0 0.857640 6.921037 13.464298 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622535 9.153150 12.534081 30 6 0 0.980649 8.665574 11.286983 31 6 0 0.188209 8.776316 14.918944 32 1 0 4.962249 8.086594 0.483653 33 1 0 4.574555 5.079704 3.334968 34 1 0 1.295441 6.306365 3.159605 35 1 0 -0.023145 10.010628 1.482521 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578051 4.605300 10.009650 38 1 0 1.460701 5.391833 12.104710 39 1 0 0.813035 6.251920 14.317352 40 1 0 0.390566 10.204662 12.668826 41 1 0 1.034811 9.330053 10.431262 42 1 0 4.729543 8.509719 5.044912 43 1 0 5.000974 6.799664 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024285 5.449543 4.138074 4.679069 7 N 6.491394 5.100488 3.470618 3.998482 4.632647 8 N 5.317805 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746692 4.761307 4.199634 4.222801 10 N 9.350051 14.772626 11.586177 11.713421 11.598235 11 C 7.237120 4.943594 4.665111 4.555450 5.105847 12 C 5.580274 5.179618 4.879062 2.998792 3.682590 13 C 4.263124 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536469 16 C 5.097581 2.351114 3.640562 2.777575 2.518479 17 C 6.407892 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524892 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896624 4.846888 25 C 3.993159 9.902547 7.084263 6.353099 6.278001 26 C 4.687197 11.030542 8.429299 7.306325 7.219097 27 C 6.065417 12.208976 9.442357 8.645342 8.545564 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389228 8.105419 8.394262 8.303374 30 C 5.003750 10.120478 6.907157 7.009425 6.932580 31 C 8.190932 13.688715 10.543688 10.554299 10.444383 32 H 8.269701 5.156693 5.204179 5.567089 6.051174 33 H 5.038783 5.591033 5.505777 2.686180 3.366893 34 H 4.796671 2.563223 4.533533 2.417098 2.022428 35 H 8.148654 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298023 7.699152 5.220277 5.094004 38 H 4.398593 11.097906 8.805071 7.151991 7.071884 39 H 6.757445 13.097944 10.465305 9.435295 9.331058 40 H 7.149424 11.715816 8.245332 9.025122 8.935040 41 H 4.950276 9.396644 5.974870 6.570533 6.508300 42 H 4.901819 6.196343 2.366402 3.300646 4.063062 43 H 3.913195 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140808 2.837847 4.670262 12.080827 16 C 4.034567 3.626496 3.383942 5.632837 12.978986 17 C 4.610839 4.169323 4.327230 6.712189 13.826961 18 C 5.335293 4.362098 4.820890 6.961701 13.814766 19 C 5.412008 3.913241 4.400700 6.210334 12.999970 20 C 4.899346 3.272983 3.448522 5.075151 12.145068 21 C 5.695332 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852585 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277922 10.434697 9.440920 3.712324 4.831186 27 C 12.596229 11.653711 10.710026 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139666 10.840693 10.125603 4.214262 3.511493 30 C 10.768603 9.523159 8.776193 2.830232 4.833904 31 C 14.398979 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862061 4.024867 3.517125 5.827887 13.201358 35 H 6.133676 5.251466 5.824783 7.895466 14.509354 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218658 8.870242 7.696729 3.344740 7.698451 38 H 11.127151 10.485706 9.398075 4.066484 5.633199 39 H 13.402264 12.556021 11.561402 5.818866 3.484594 40 H 12.634971 11.193357 10.589010 4.856650 3.491354 41 H 10.162373 8.782756 8.145467 2.467478 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966587 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643648 3.527632 2.561685 1.397339 17 C 4.321327 4.574713 4.660743 3.838275 2.404175 18 C 4.698868 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252871 4.377105 3.836530 2.391771 20 C 4.220860 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806892 7.218514 5.641421 4.738768 5.883238 24 C 8.974038 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050329 7.007732 6.153478 7.062421 26 C 11.441273 10.018500 8.097799 7.286556 8.287250 27 C 12.703039 11.343863 9.339609 8.545736 9.479465 28 C 12.959990 11.785372 9.625550 8.829254 9.615490 29 C 11.995012 10.981009 8.733585 7.926251 8.588410 30 C 10.654061 9.608272 7.394740 6.553240 7.256777 31 C 14.330736 13.194677 10.999235 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404450 3.747405 2.778408 2.175329 35 H 5.458415 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654527 7.955482 6.557264 5.689066 6.847425 38 H 11.415858 9.845792 8.110162 7.328405 8.435426 39 H 13.575844 12.131035 10.206416 9.435254 10.422354 40 H 12.383794 11.525608 9.208687 8.423846 8.950409 41 H 9.942345 9.061696 6.785489 5.939908 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742099 6.165858 5.524380 4.314034 23 C 6.509105 7.736561 8.338005 7.848758 6.698772 24 C 6.612697 7.740269 8.114290 7.460823 6.338335 25 C 7.918076 8.963335 9.218849 8.503298 7.447997 26 C 9.070638 10.160506 10.505118 9.842215 8.768889 27 C 10.293126 11.323661 11.579148 10.873460 9.851294 28 C 10.502780 11.427560 11.517009 10.733072 9.795343 29 C 9.532313 10.384465 10.362719 9.524621 8.637416 30 C 8.201821 9.107609 9.154040 8.336020 7.386558 31 C 11.862278 12.741444 12.770141 11.966735 11.077672 32 H 4.597014 4.653193 4.852111 4.853541 4.740925 33 H 3.998328 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368907 8.601705 9.281322 8.861152 7.728436 38 H 9.135002 10.296093 10.773661 10.186388 9.068258 39 H 11.194585 12.254195 12.567285 11.893926 10.855606 40 H 9.929284 10.678601 10.518699 9.629453 8.837180 41 H 7.500174 8.329213 8.265381 7.391334 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930748 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104801 4.159747 3.782086 2.477236 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699935 7.282974 8.733571 34 H 3.892987 4.636607 6.310909 6.641694 8.012571 35 H 6.067220 7.165133 9.292819 9.037002 10.083753 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199332 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904562 4.627130 3.408401 41 H 4.473341 3.765980 4.049543 2.664150 2.147983 42 H 2.697412 3.880046 6.081432 5.890114 7.081460 43 H 2.828947 3.538335 5.256492 5.446293 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422077 13.663949 13.865459 12.852373 11.528240 33 H 9.589473 10.945743 11.504645 10.809029 9.434467 34 H 9.054422 10.332288 10.679867 9.820274 8.468721 35 H 11.375075 12.405013 12.283326 11.103565 9.947073 36 H 6.241203 7.311718 7.303598 6.217310 4.921503 37 H 2.892102 4.220927 5.258382 5.288544 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245902 9.402213 9.547362 8.565581 7.282991 43 H 7.731365 8.995336 9.398641 8.628820 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876004 3.505429 0.000000 35 H 13.494653 5.436341 6.991739 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885844 37 H 6.590159 10.691905 7.331813 7.063753 10.222198 38 H 4.581907 12.432681 9.311385 8.993252 11.677584 39 H 2.669250 14.558614 11.667728 11.168303 13.399999 40 H 2.672855 13.185786 11.440798 10.317015 11.195635 41 H 4.600288 10.766889 8.997369 7.879569 9.036727 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240911 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547368 6.311433 4.962533 4.303520 0.000000 41 H 4.118555 4.774532 4.300161 4.962437 2.487305 42 H 2.700720 7.058683 8.381366 10.315757 8.934406 43 H 3.403371 6.086125 7.641332 9.793935 9.193241 41 42 43 41 H 0.000000 42 H 6.583066 0.000000 43 H 6.829281 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159166883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709504093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000030 0.000018 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2642 583. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000000013 0.000000008 2 9 -0.000000479 -0.000000441 0.000000210 3 9 -0.000000714 0.000000179 -0.000000071 4 8 0.000000158 0.000000089 -0.000000072 5 1 0.000000221 -0.000000078 0.000000040 6 7 -0.000000204 0.000000554 -0.000000263 7 7 -0.000000532 0.000000529 -0.000000251 8 7 -0.000000267 0.000000513 -0.000000239 9 7 0.000000164 -0.000000063 -0.000000008 10 7 0.000000518 -0.000000491 0.000000221 11 6 -0.000000508 0.000000601 -0.000000267 12 6 -0.000000057 0.000000534 -0.000000212 13 6 -0.000000172 0.000000446 -0.000000202 14 6 -0.000000060 0.000000236 -0.000000094 15 6 -0.000000341 -0.000000075 0.000000063 16 6 -0.000000309 -0.000000149 0.000000064 17 6 -0.000000551 -0.000000332 0.000000130 18 6 -0.000000829 -0.000000275 0.000000155 19 6 -0.000000871 -0.000000120 0.000000073 20 6 -0.000000658 0.000000033 0.000000006 21 6 -0.000000113 0.000000088 -0.000000057 22 6 0.000000150 0.000000025 0.000000038 23 6 0.000000668 -0.000000074 0.000000012 24 6 0.000000419 -0.000000132 0.000000081 25 6 0.000000446 -0.000000196 0.000000069 26 6 0.000000735 -0.000000221 0.000000066 27 6 0.000000731 -0.000000281 0.000000129 28 6 0.000000482 -0.000000347 0.000000159 29 6 0.000000213 -0.000000326 0.000000156 30 6 0.000000189 -0.000000259 0.000000109 31 6 0.000000503 -0.000000437 0.000000179 32 1 -0.000000700 0.000000593 -0.000000264 33 1 0.000000175 0.000000509 -0.000000224 34 1 -0.000000089 -0.000000170 0.000000080 35 1 -0.000001010 -0.000000434 0.000000213 36 1 -0.000000294 0.000000085 -0.000000036 37 1 0.000000902 -0.000000128 0.000000044 38 1 0.000000923 -0.000000162 0.000000056 39 1 0.000000958 -0.000000304 0.000000116 40 1 0.000000008 -0.000000381 0.000000172 41 1 -0.000000020 -0.000000241 0.000000112 42 1 -0.000000358 0.000000527 -0.000000238 43 1 0.000000028 0.000000590 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001010 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 40 DE= 1.14D-11 DEPred=-1.70D-12 R=-6.70D+00 Trust test=-6.70D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00070 0.00259 0.00535 0.00608 0.00888 Eigenvalues --- 0.01160 0.01392 0.01516 0.01588 0.01793 Eigenvalues --- 0.01818 0.01837 0.01980 0.02021 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02160 0.02165 Eigenvalues --- 0.02170 0.02190 0.02195 0.02200 0.02204 Eigenvalues --- 0.02222 0.02318 0.02338 0.02446 0.02476 Eigenvalues --- 0.02497 0.03421 0.04614 0.05292 0.05541 Eigenvalues --- 0.05760 0.06319 0.06436 0.07283 0.07603 Eigenvalues --- 0.08164 0.08265 0.09330 0.12636 0.14158 Eigenvalues --- 0.15448 0.15696 0.15884 0.15925 0.15982 Eigenvalues --- 0.15997 0.16007 0.16014 0.16070 0.16130 Eigenvalues --- 0.16359 0.16624 0.19622 0.21932 0.22081 Eigenvalues --- 0.22936 0.23240 0.23298 0.23616 0.23639 Eigenvalues --- 0.23996 0.24529 0.24833 0.24930 0.25011 Eigenvalues --- 0.25042 0.25232 0.25885 0.25939 0.26175 Eigenvalues --- 0.27455 0.31506 0.33141 0.33895 0.34419 Eigenvalues --- 0.34543 0.34902 0.35042 0.35263 0.35297 Eigenvalues --- 0.35314 0.35399 0.35464 0.35529 0.35773 Eigenvalues --- 0.36000 0.36065 0.36707 0.37333 0.40490 Eigenvalues --- 0.40726 0.41102 0.41653 0.42356 0.42488 Eigenvalues --- 0.43138 0.44035 0.44829 0.45446 0.45527 Eigenvalues --- 0.46079 0.46336 0.46665 0.47317 0.48481 Eigenvalues --- 0.48944 0.51183 0.51876 0.52268 0.53264 Eigenvalues --- 0.53754 0.54526 0.54827 0.56146 0.57545 Eigenvalues --- 0.60914 0.67636 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.81743912D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02814741D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00006 -0.00006 -2.96715 D80 0.17260 -0.00000 0.00000 -0.00006 -0.00006 0.17254 D81 0.19367 -0.00000 0.00000 -0.00007 -0.00007 0.19361 D82 -2.94982 -0.00000 0.00000 -0.00007 -0.00007 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.364074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320774 7.767732 2 9 0 -0.083848 7.408571 1.301456 3 9 0 3.023827 10.139021 4.855564 4 8 0 2.705933 5.902438 5.080489 5 1 0 1.753014 5.744100 5.047657 6 7 0 4.790334 6.209174 1.518910 7 7 0 4.790068 8.214304 2.570606 8 7 0 4.681795 7.206353 3.464337 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112502 9.178046 15.967687 11 6 0 4.855791 7.563852 1.423996 12 6 0 4.670882 6.022923 2.818363 13 6 0 4.425367 7.483161 4.851299 14 6 0 2.925407 7.294827 5.180926 15 6 0 2.069765 8.089609 4.135560 16 6 0 1.313788 7.389139 3.191952 17 6 0 0.638644 8.094473 2.203740 18 6 0 0.638868 9.495145 2.177027 19 6 0 1.427167 10.145323 3.095521 20 6 0 2.153016 9.479378 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210271 7.097096 7.635761 23 6 0 1.754874 5.480946 9.399412 24 6 0 1.646972 6.822427 9.771882 25 6 0 1.277030 7.306403 11.109502 26 6 0 1.215207 6.443635 12.212617 27 6 0 0.857567 6.921027 13.464283 28 6 0 0.557677 8.280375 13.629492 29 6 0 0.622606 9.153165 12.534091 30 6 0 0.980718 8.665586 11.286994 31 6 0 0.188212 8.776324 14.918941 32 1 0 4.962237 8.086613 0.483648 33 1 0 4.574584 5.079722 3.334967 34 1 0 1.295453 6.306347 3.159612 35 1 0 -0.023181 10.010594 1.482531 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578065 4.605296 10.009649 38 1 0 1.460565 5.391806 12.104687 39 1 0 0.812905 6.251900 14.317326 40 1 0 0.390694 10.204689 12.668846 41 1 0 1.034934 9.330073 10.431283 42 1 0 4.729538 8.509740 5.044907 43 1 0 5.000989 6.799688 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165622 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787430 4.492053 4.578996 0.966543 0.000000 6 N 6.825982 5.024289 5.449542 4.138074 4.679066 7 N 6.491399 5.100490 3.470616 3.998482 4.632644 8 N 5.317812 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746683 4.761307 4.199634 4.222803 10 N 9.350054 14.772616 11.586169 11.713422 11.598241 11 C 7.237125 4.943598 4.665110 4.555450 5.105844 12 C 5.580281 5.179622 4.879062 2.998793 3.682588 13 C 4.263132 5.739334 3.002986 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097572 2.351114 3.640562 2.777575 2.518475 17 C 6.407881 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375444 3.643785 5.060671 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669619 22 C 1.781323 6.744139 4.200557 2.863966 2.956005 23 C 1.696514 8.524876 6.629816 4.442438 4.359704 24 C 2.562703 8.665299 6.088161 4.896625 4.846889 25 C 3.993160 9.902534 7.084262 6.353100 6.278003 26 C 4.687197 11.030507 8.429307 7.306327 7.219089 27 C 6.065418 12.208944 9.442363 8.645344 8.545559 28 C 6.766603 12.375462 9.301520 9.129897 9.028256 29 C 6.313872 11.389239 8.105403 8.394263 8.303387 30 C 5.003752 10.120492 6.907141 7.009426 6.932593 31 C 8.190934 13.688705 10.543681 10.554301 10.444388 32 H 8.269704 5.156697 5.204178 5.567089 6.051170 33 H 5.038791 5.591036 5.505776 2.686181 3.366892 34 H 4.796662 2.563223 4.533533 2.417099 2.022424 35 H 8.148642 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629881 37 H 2.431805 9.298006 7.699151 5.220276 5.094001 38 H 4.398594 11.097854 8.805091 7.151996 7.071868 39 H 6.757446 13.097898 10.465315 9.435297 9.331047 40 H 7.149427 11.715844 8.245306 9.025123 8.935059 41 H 4.950279 9.396680 5.974842 6.570534 6.508324 42 H 4.901827 6.196344 2.366402 3.300646 4.063061 43 H 3.913208 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298454 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453430 12 C 1.318156 2.208561 1.348298 6.794354 14.343650 13 C 3.586232 2.422630 1.437373 4.685478 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363521 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383943 5.632832 12.978980 17 C 4.610843 4.169325 4.327232 6.712181 13.826951 18 C 5.335297 4.362100 4.820892 6.961693 13.814753 19 C 5.412011 3.913242 4.400701 6.210327 12.999957 20 C 4.899347 3.272983 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896438 23 C 8.476239 7.957150 6.838786 2.308627 7.765171 24 C 8.852590 7.979646 7.010183 1.343711 6.858039 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277938 10.434716 9.440941 3.712329 4.831186 27 C 12.596242 11.653726 10.710044 4.854143 3.507450 28 C 12.995054 11.841303 11.022351 5.056573 2.592704 29 C 12.139656 10.840675 10.125588 4.214256 3.511493 30 C 10.768593 9.523142 8.776178 2.830226 4.833904 31 C 14.398979 13.189933 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517126 5.827883 13.201355 35 H 6.133681 5.251469 5.824785 7.895456 14.509337 36 H 6.190329 4.678730 4.164561 2.552755 9.713802 37 H 9.218662 8.870246 7.696735 3.344740 7.698460 38 H 11.127180 10.485742 9.398114 4.066494 5.633198 39 H 13.402284 12.556046 11.561430 5.818871 3.484595 40 H 12.634953 11.193327 10.588982 4.856642 3.491354 41 H 10.162354 8.782723 8.145435 2.467466 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966583 43 H 4.011318 3.242778 2.081802 4.627144 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218521 5.641429 4.738769 5.883232 24 C 8.974042 7.624609 5.689304 4.788991 5.792463 25 C 10.328738 9.050334 7.007737 6.153478 7.062416 26 C 11.441289 10.018519 8.097824 7.286563 8.287241 27 C 12.703052 11.343878 9.339629 8.545741 9.479456 28 C 12.959989 11.785375 9.625551 8.829253 9.615485 29 C 11.994999 10.980999 8.733567 7.926244 8.588408 30 C 10.654048 9.608262 7.394722 6.553233 7.256776 31 C 14.330733 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557271 5.689066 6.847418 38 H 11.415888 9.845825 8.110207 7.328419 8.435417 39 H 13.575865 12.131058 10.206447 9.435262 10.422343 40 H 12.383770 11.525588 9.208655 8.423835 8.950408 41 H 9.942319 9.061673 6.785451 5.939896 6.499674 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542732 5.742092 6.165851 5.524375 4.314031 23 C 6.509095 7.736548 8.337991 7.848748 6.698766 24 C 6.612689 7.740258 8.114278 7.460814 6.338330 25 C 7.918068 8.963324 9.218836 8.503288 7.447991 26 C 9.070618 10.160478 10.505092 9.842199 8.768883 27 C 10.293107 11.323636 11.579121 10.873443 9.851287 28 C 10.502773 11.427550 11.516996 10.733061 9.795335 29 C 9.532318 10.384471 10.362721 9.524616 8.637408 30 C 8.201827 9.107617 9.154044 8.336017 7.386552 31 C 11.862271 12.741434 12.770128 11.966722 11.077663 32 H 4.597016 4.653197 4.852115 4.853544 4.740925 33 H 3.998331 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905588 3.932128 2.699608 37 H 7.368895 8.601690 9.281308 8.861142 7.728430 38 H 9.134974 10.296053 10.773626 10.186369 9.068254 39 H 11.194559 12.254159 12.567251 11.893905 10.855598 40 H 9.929297 10.678620 10.518712 9.629452 8.837171 41 H 7.500194 8.329239 8.265402 7.391339 6.490448 42 H 4.044321 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489013 7.726913 9.826878 9.942859 11.273786 33 H 4.648790 5.306280 6.699943 7.282980 8.733577 34 H 3.892986 4.636603 6.310899 6.641687 8.012565 35 H 6.067217 7.165125 9.292803 9.036988 10.083738 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722697 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656419 3.408449 40 H 6.954305 6.188694 5.904568 4.627129 3.408401 41 H 4.473325 3.765972 4.049549 2.664149 2.147983 42 H 2.697412 3.880050 6.081441 5.890121 7.081465 43 H 2.828948 3.538341 5.256505 5.446304 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422091 13.663960 13.865457 12.852359 11.528226 33 H 9.589492 10.945760 11.504649 10.809022 9.434460 34 H 9.054402 10.332270 10.679863 9.820283 8.468731 35 H 11.375041 12.404980 12.283310 11.103568 9.947078 36 H 6.241211 7.311723 7.303594 6.217298 4.921490 37 H 2.892097 4.220927 5.258389 5.288556 4.298185 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245931 9.402237 9.547362 8.565557 7.282966 43 H 7.731400 8.995366 9.398645 8.628800 7.304420 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494637 5.436347 6.991742 4.274674 0.000000 36 H 8.619620 6.649200 5.427860 4.527122 5.885844 37 H 6.590168 10.691907 7.331820 7.063742 10.222181 38 H 4.581906 12.432709 9.311418 8.993221 11.677539 39 H 2.669250 14.558633 11.667752 11.168277 13.399955 40 H 2.672855 13.185761 11.440783 10.317033 11.195651 41 H 4.600288 10.766864 8.997350 7.879593 9.036752 42 H 10.871580 4.586750 3.835744 4.494687 6.126290 43 H 10.777104 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589306 2.240891 0.000000 39 H 8.311511 4.674704 2.460690 0.000000 40 H 6.547347 6.311448 4.962533 4.303520 0.000000 41 H 4.118530 4.774546 4.300161 4.962436 2.487304 42 H 2.700717 7.058691 8.381419 10.315794 8.934364 43 H 3.403369 6.086137 7.641394 9.793979 9.193204 41 42 43 41 H 0.000000 42 H 6.583015 0.000000 43 H 6.829235 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160044780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710382349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000056 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2062 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 0.000000008 -0.000000005 2 9 -0.000000484 -0.000000435 0.000000212 3 9 -0.000000692 0.000000203 -0.000000057 4 8 0.000000227 0.000000133 -0.000000063 5 1 0.000000163 -0.000000082 0.000000038 6 7 -0.000000220 0.000000554 -0.000000251 7 7 -0.000000535 0.000000565 -0.000000236 8 7 -0.000000238 0.000000534 -0.000000242 9 7 0.000000148 -0.000000062 0.000000062 10 7 0.000000523 -0.000000504 0.000000203 11 6 -0.000000508 0.000000553 -0.000000232 12 6 -0.000000065 0.000000528 -0.000000243 13 6 -0.000000173 0.000000463 -0.000000214 14 6 -0.000000114 0.000000141 -0.000000082 15 6 -0.000000362 -0.000000028 0.000000000 16 6 -0.000000318 -0.000000158 0.000000059 17 6 -0.000000527 -0.000000255 0.000000162 18 6 -0.000000830 -0.000000334 0.000000153 19 6 -0.000000905 -0.000000131 0.000000045 20 6 -0.000000662 -0.000000010 -0.000000001 21 6 -0.000000073 0.000000068 -0.000000030 22 6 0.000000186 -0.000000003 -0.000000005 23 6 0.000000662 -0.000000098 0.000000030 24 6 0.000000422 -0.000000117 0.000000013 25 6 0.000000450 -0.000000203 0.000000093 26 6 0.000000734 -0.000000207 0.000000085 27 6 0.000000765 -0.000000310 0.000000105 28 6 0.000000495 -0.000000371 0.000000134 29 6 0.000000193 -0.000000319 0.000000132 30 6 0.000000182 -0.000000272 0.000000091 31 6 0.000000480 -0.000000397 0.000000255 32 1 -0.000000699 0.000000593 -0.000000259 33 1 0.000000180 0.000000495 -0.000000232 34 1 -0.000000085 -0.000000162 0.000000080 35 1 -0.000000992 -0.000000431 0.000000215 36 1 -0.000000295 0.000000102 -0.000000036 37 1 0.000000896 -0.000000117 0.000000041 38 1 0.000000946 -0.000000152 0.000000058 39 1 0.000000964 -0.000000300 0.000000133 40 1 -0.000000006 -0.000000369 0.000000179 41 1 -0.000000032 -0.000000240 0.000000107 42 1 -0.000000360 0.000000548 -0.000000233 43 1 0.000000030 0.000000578 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000992 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000012 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 41 DE= 1.00D-11 DEPred=-6.36D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00072 0.00245 0.00534 0.00608 0.00890 Eigenvalues --- 0.01158 0.01392 0.01517 0.01588 0.01793 Eigenvalues --- 0.01820 0.01839 0.01982 0.02022 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02169 0.02191 0.02196 0.02200 0.02205 Eigenvalues --- 0.02226 0.02318 0.02337 0.02446 0.02476 Eigenvalues --- 0.02496 0.03425 0.04624 0.05292 0.05541 Eigenvalues --- 0.05769 0.06311 0.06438 0.07291 0.07598 Eigenvalues --- 0.08164 0.08265 0.09330 0.12634 0.14155 Eigenvalues --- 0.15444 0.15701 0.15888 0.15922 0.15981 Eigenvalues --- 0.15997 0.16007 0.16014 0.16069 0.16127 Eigenvalues --- 0.16359 0.16630 0.19622 0.21927 0.22075 Eigenvalues --- 0.22937 0.23243 0.23301 0.23615 0.23645 Eigenvalues --- 0.23997 0.24521 0.24831 0.24927 0.25015 Eigenvalues --- 0.25050 0.25232 0.25887 0.25948 0.26179 Eigenvalues --- 0.27458 0.31509 0.33131 0.33927 0.34417 Eigenvalues --- 0.34565 0.34903 0.35036 0.35264 0.35296 Eigenvalues --- 0.35313 0.35399 0.35464 0.35530 0.35774 Eigenvalues --- 0.36003 0.36079 0.36712 0.37356 0.40422 Eigenvalues --- 0.40728 0.41110 0.41666 0.42358 0.42490 Eigenvalues --- 0.43111 0.44025 0.44830 0.45450 0.45536 Eigenvalues --- 0.46076 0.46336 0.46674 0.47295 0.48486 Eigenvalues --- 0.48916 0.51187 0.51866 0.52269 0.53214 Eigenvalues --- 0.53759 0.54499 0.54718 0.56137 0.57529 Eigenvalues --- 0.60862 0.67716 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.03566027D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15003264D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00006 0.00006 -2.96709 D80 0.17254 0.00000 0.00000 0.00006 0.00006 0.17261 D81 0.19361 0.00000 0.00000 0.00007 0.00007 0.19368 D82 -2.94988 0.00000 0.00000 0.00007 0.00007 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.580369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190894 5.320776 7.767731 2 9 0 -0.083837 7.408606 1.301440 3 9 0 3.023847 10.139020 4.855568 4 8 0 2.705908 5.902440 5.080487 5 1 0 1.752986 5.744112 5.047656 6 7 0 4.790321 6.209155 1.518914 7 7 0 4.790077 8.214285 2.570612 8 7 0 4.681790 7.206334 3.464342 9 7 0 1.891360 7.702493 8.786326 10 7 0 -0.112505 9.178034 15.967692 11 6 0 4.855796 7.563832 1.424002 12 6 0 4.670864 6.022905 2.818366 13 6 0 4.425360 7.483144 4.851303 14 6 0 2.925397 7.294826 5.180925 15 6 0 2.069768 8.089619 4.135556 16 6 0 1.313789 7.389157 3.191943 17 6 0 0.638657 8.094500 2.203729 18 6 0 0.638897 9.495172 2.177016 19 6 0 1.427198 10.145340 3.095515 20 6 0 2.153034 9.479386 4.039606 21 6 0 2.572270 7.821419 6.510674 22 6 0 2.210262 7.097098 7.635761 23 6 0 1.754866 5.480949 9.399412 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215284 6.443649 12.212633 27 6 0 0.857644 6.921037 13.464299 28 6 0 0.557678 8.280370 13.629495 29 6 0 0.622533 9.153149 12.534082 30 6 0 0.980647 8.665574 11.286984 31 6 0 0.188211 8.776315 14.918946 32 1 0 4.962250 8.086593 0.483654 33 1 0 4.574553 5.079704 3.334969 34 1 0 1.295442 6.306366 3.159603 35 1 0 -0.023141 10.010628 1.482515 36 1 0 2.585213 8.898028 6.640208 37 1 0 1.578051 4.605301 10.009650 38 1 0 1.460706 5.391834 12.104711 39 1 0 0.813041 6.251920 14.317353 40 1 0 0.390563 10.204661 12.668827 41 1 0 1.034807 9.330052 10.431262 42 1 0 4.729541 8.509720 5.044913 43 1 0 5.000972 6.799664 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165637 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492059 4.578995 0.966543 0.000000 6 N 6.825976 5.024281 5.449544 4.138073 4.679069 7 N 6.491393 5.100485 3.470619 3.998482 4.632647 8 N 5.317804 5.237391 3.644850 2.866386 3.636325 9 N 2.607648 7.746695 4.761307 4.199633 4.222802 10 N 9.350051 14.772632 11.586177 11.713420 11.598236 11 C 7.237119 4.943590 4.665112 4.555450 5.105847 12 C 5.580273 5.179615 4.879063 2.998792 3.682590 13 C 4.263123 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372495 2.466033 2.536470 16 C 5.097583 2.351114 3.640562 2.777575 2.518479 17 C 6.407894 1.344088 4.111137 4.165860 3.854085 18 C 7.147753 2.375444 3.643785 5.060671 4.853062 19 C 6.759383 3.604392 2.376366 4.855658 4.825743 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397034 2.669616 22 C 1.781323 6.744149 4.200557 2.863965 2.956004 23 C 1.696514 8.524895 6.629816 4.442438 4.359707 24 C 2.562702 8.665315 6.088161 4.896624 4.846889 25 C 3.993159 9.902552 7.084263 6.353098 6.278001 26 C 4.687196 11.030547 8.429298 7.306324 7.219098 27 C 6.065417 12.208982 9.442357 8.645342 8.545565 28 C 6.766600 12.375478 9.301525 9.129896 9.028252 29 C 6.313869 11.389233 8.105419 8.394262 8.303375 30 C 5.003750 10.120483 6.907157 7.009425 6.932580 31 C 8.190932 13.688721 10.543688 10.554299 10.444383 32 H 8.269700 5.156688 5.204180 5.567088 6.051173 33 H 5.038782 5.591031 5.505778 2.686180 3.366894 34 H 4.796672 2.563223 4.533533 2.417098 2.022429 35 H 8.148657 2.609021 4.547319 6.104942 5.836781 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298027 7.699152 5.220276 5.094005 38 H 4.398593 11.097912 8.805070 7.151991 7.071885 39 H 6.757445 13.097951 10.465304 9.435295 9.331059 40 H 7.149424 11.715821 8.245332 9.025122 8.935040 41 H 4.950276 9.396647 5.974870 6.570533 6.508300 42 H 4.901818 6.196342 2.366403 3.300646 4.063062 43 H 3.913194 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298457 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363523 15 C 4.217151 3.140807 2.837847 4.670263 12.080829 16 C 4.034564 3.626495 3.383941 5.632840 12.978990 17 C 4.610836 4.169321 4.327229 6.712192 13.826966 18 C 5.335291 4.362096 4.820889 6.961705 13.814772 19 C 5.412007 3.913240 4.400700 6.210336 12.999974 20 C 4.899345 3.272983 3.448522 5.075152 12.145070 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476232 7.957144 6.838778 2.308627 7.765167 24 C 8.852584 7.979641 7.010177 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277920 10.434695 9.440918 3.712324 4.831186 27 C 12.596227 11.653709 10.710025 4.854141 3.507450 28 C 12.995052 11.841303 11.022349 5.056574 2.592704 29 C 12.139665 10.840693 10.125603 4.214262 3.511493 30 C 10.768602 9.523159 8.776193 2.830232 4.833904 31 C 14.398978 13.189935 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862057 4.024865 3.517124 5.827890 13.201362 35 H 6.133673 5.251463 5.824781 7.895470 14.509361 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218656 8.870241 7.696728 3.344740 7.698450 38 H 11.127149 10.485704 9.398072 4.066484 5.633199 39 H 13.402262 12.556019 11.561400 5.818866 3.484594 40 H 12.634971 11.193358 10.589010 4.856650 3.491354 41 H 10.162373 8.782757 8.145467 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966585 43 H 4.011319 3.242777 2.081802 4.627137 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574711 4.660743 3.838275 2.404175 18 C 4.698865 5.359545 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377105 3.836531 2.391772 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218513 5.641420 4.738768 5.883239 24 C 8.974037 7.624603 5.689296 4.788989 5.792470 25 C 10.328735 9.050328 7.007730 6.153478 7.062422 26 C 11.441271 10.018498 8.097797 7.286556 8.287251 27 C 12.703038 11.343861 9.339607 8.545736 9.479467 28 C 12.959989 11.785371 9.625549 8.829254 9.615492 29 C 11.995012 10.981008 8.733584 7.926251 8.588412 30 C 10.654061 9.608272 7.394739 6.553240 7.256778 31 C 14.330735 13.194676 10.999234 10.223308 10.967831 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302390 6.125852 5.454145 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654526 7.955480 6.557263 5.689066 6.847426 38 H 11.415855 9.845789 8.110159 7.328404 8.435427 39 H 13.575842 12.131033 10.206413 9.435254 10.422356 40 H 12.383794 11.525608 9.208687 8.423847 8.950411 41 H 9.942345 9.061695 6.785489 5.939909 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542739 5.742101 6.165860 5.524382 4.314035 23 C 6.509108 7.736565 8.338008 7.848760 6.698773 24 C 6.612700 7.740272 8.114293 7.460825 6.338337 25 C 7.918079 8.963339 9.218853 8.503301 7.447999 26 C 9.070641 10.160510 10.505123 9.842218 8.768891 27 C 10.293129 11.323666 11.579153 10.873464 9.851296 28 C 10.502784 11.427565 11.517014 10.733076 9.795345 29 C 9.532317 10.384469 10.362724 9.524625 8.637418 30 C 8.201823 9.107612 9.154045 8.336023 7.386560 31 C 11.862282 12.741449 12.770146 11.966739 11.077674 32 H 4.597011 4.653190 4.852108 4.853539 4.740924 33 H 3.998327 5.085271 6.027155 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932129 2.699609 37 H 7.368909 8.601708 9.281326 8.861155 7.728437 38 H 9.135005 10.296097 10.773666 10.186391 9.068259 39 H 11.194589 12.254200 12.567291 11.893930 10.855607 40 H 9.929287 10.678605 10.518704 9.629457 8.837182 41 H 7.500177 8.329216 8.265385 7.391337 6.490455 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104802 4.159748 3.782086 2.477236 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826873 9.942855 11.273784 33 H 4.648789 5.306275 6.699933 7.282973 8.733570 34 H 3.892988 4.636609 6.310912 6.641697 8.012574 35 H 6.067222 7.165136 9.292823 9.037007 10.083759 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199331 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904561 4.627130 3.408401 41 H 4.473341 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880046 6.081431 5.890113 7.081458 43 H 2.828946 3.538333 5.256489 5.446291 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865459 12.852373 11.528240 33 H 9.589470 10.945741 11.504643 10.809028 9.434467 34 H 9.054425 10.332292 10.679871 9.820277 8.468724 35 H 11.375081 12.405020 12.283333 11.103571 9.947078 36 H 6.241202 7.311718 7.303598 6.217311 4.921503 37 H 2.892102 4.220926 5.258381 5.288543 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245899 9.402211 9.547360 8.565580 7.282990 43 H 7.731361 8.995333 9.398638 8.628818 7.304440 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066845 4.876001 3.505428 0.000000 35 H 13.494661 5.436336 6.991737 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527122 5.885846 37 H 6.590159 10.691904 7.331811 7.063755 10.222202 38 H 4.581907 12.432679 9.311382 8.993255 11.677590 39 H 2.669250 14.558613 11.667726 11.168307 13.400006 40 H 2.672855 13.185787 11.440798 10.317018 11.195641 41 H 4.600288 10.766890 8.997369 7.879571 9.036732 42 H 10.871581 4.586750 3.835745 4.494685 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589287 2.240911 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547368 6.311433 4.962533 4.303520 0.000000 41 H 4.118556 4.774531 4.300161 4.962437 2.487305 42 H 2.700720 7.058682 8.381363 10.315754 8.934406 43 H 3.403371 6.086122 7.641327 9.793931 9.193240 41 42 43 41 H 0.000000 42 H 6.583066 0.000000 43 H 6.829281 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410386 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159143293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709480428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000058 0.000034 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1176 788. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000000037 0.000000040 2 9 -0.000000464 -0.000000435 0.000000219 3 9 -0.000000712 0.000000173 -0.000000064 4 8 0.000000119 0.000000044 -0.000000087 5 1 0.000000253 -0.000000074 0.000000040 6 7 -0.000000195 0.000000560 -0.000000261 7 7 -0.000000526 0.000000535 -0.000000275 8 7 -0.000000298 0.000000489 -0.000000224 9 7 0.000000168 -0.000000062 -0.000000005 10 7 0.000000516 -0.000000482 0.000000237 11 6 -0.000000509 0.000000613 -0.000000286 12 6 -0.000000043 0.000000530 -0.000000217 13 6 -0.000000181 0.000000430 -0.000000186 14 6 -0.000000018 0.000000307 -0.000000119 15 6 -0.000000319 -0.000000133 0.000000127 16 6 -0.000000325 -0.000000131 0.000000038 17 6 -0.000000571 -0.000000401 0.000000108 18 6 -0.000000826 -0.000000230 0.000000154 19 6 -0.000000852 -0.000000121 0.000000089 20 6 -0.000000664 0.000000072 -0.000000007 21 6 -0.000000131 0.000000086 -0.000000096 22 6 0.000000136 0.000000045 0.000000059 23 6 0.000000671 -0.000000030 0.000000005 24 6 0.000000412 -0.000000179 0.000000117 25 6 0.000000445 -0.000000202 0.000000065 26 6 0.000000742 -0.000000210 0.000000012 27 6 0.000000726 -0.000000309 0.000000135 28 6 0.000000489 -0.000000357 0.000000137 29 6 0.000000222 -0.000000295 0.000000135 30 6 0.000000203 -0.000000302 0.000000106 31 6 0.000000494 -0.000000433 0.000000198 32 1 -0.000000700 0.000000595 -0.000000264 33 1 0.000000167 0.000000518 -0.000000212 34 1 -0.000000089 -0.000000174 0.000000090 35 1 -0.000001023 -0.000000436 0.000000215 36 1 -0.000000294 0.000000101 -0.000000038 37 1 0.000000905 -0.000000115 0.000000029 38 1 0.000000914 -0.000000152 0.000000063 39 1 0.000000955 -0.000000300 0.000000122 40 1 0.000000008 -0.000000379 0.000000179 41 1 -0.000000020 -0.000000235 0.000000119 42 1 -0.000000351 0.000000524 -0.000000243 43 1 0.000000030 0.000000593 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001023 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000024 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 42 DE= -3.55D-11 DEPred=-6.58D-12 R= 5.39D+00 Trust test= 5.39D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00075 0.00264 0.00533 0.00606 0.00882 Eigenvalues --- 0.01156 0.01392 0.01516 0.01589 0.01794 Eigenvalues --- 0.01821 0.01839 0.01976 0.02021 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02160 0.02165 Eigenvalues --- 0.02170 0.02189 0.02196 0.02200 0.02204 Eigenvalues --- 0.02227 0.02318 0.02339 0.02446 0.02476 Eigenvalues --- 0.02496 0.03423 0.04616 0.05292 0.05539 Eigenvalues --- 0.05754 0.06315 0.06432 0.07278 0.07597 Eigenvalues --- 0.08164 0.08266 0.09331 0.12633 0.14147 Eigenvalues --- 0.15434 0.15672 0.15885 0.15919 0.15981 Eigenvalues --- 0.15997 0.16007 0.16015 0.16067 0.16128 Eigenvalues --- 0.16366 0.16602 0.19612 0.21901 0.22072 Eigenvalues --- 0.22939 0.23239 0.23289 0.23615 0.23641 Eigenvalues --- 0.23997 0.24526 0.24836 0.24930 0.25009 Eigenvalues --- 0.25046 0.25235 0.25885 0.25943 0.26168 Eigenvalues --- 0.27467 0.31535 0.33137 0.33912 0.34418 Eigenvalues --- 0.34556 0.34902 0.35024 0.35264 0.35294 Eigenvalues --- 0.35313 0.35400 0.35469 0.35531 0.35771 Eigenvalues --- 0.36004 0.36067 0.36710 0.37309 0.40419 Eigenvalues --- 0.40724 0.41121 0.41678 0.42355 0.42475 Eigenvalues --- 0.43122 0.44017 0.44833 0.45441 0.45517 Eigenvalues --- 0.46078 0.46318 0.46655 0.47274 0.48493 Eigenvalues --- 0.48854 0.51161 0.51855 0.52273 0.53229 Eigenvalues --- 0.53762 0.54498 0.54797 0.56134 0.57592 Eigenvalues --- 0.60856 0.67647 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.04768939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40443 0.59557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 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0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.603368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083846 7.408585 1.301453 3 9 0 3.023837 10.139020 4.855565 4 8 0 2.705925 5.902439 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790329 6.209167 1.518911 7 7 0 4.790071 8.214297 2.570607 8 7 0 4.681794 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178042 15.967688 11 6 0 4.855793 7.563844 1.423997 12 6 0 4.670876 6.022916 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191950 17 6 0 0.638647 8.094484 2.203738 18 6 0 0.638877 9.495156 2.177026 19 6 0 1.427179 10.145329 3.095520 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399411 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215236 6.443641 12.212623 27 6 0 0.857597 6.921031 13.464289 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622577 9.153159 12.534087 30 6 0 0.980690 8.665582 11.286989 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574573 5.079715 3.334967 34 1 0 1.295448 6.306354 3.159610 35 1 0 -0.023168 10.010608 1.482529 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460620 5.391818 12.104696 39 1 0 0.812958 6.251908 14.317336 40 1 0 0.390642 10.204678 12.668837 41 1 0 1.034884 9.330065 10.431275 42 1 0 4.729541 8.509732 5.044909 43 1 0 5.000984 6.799678 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222803 10 N 9.350053 14.772618 11.586173 11.713422 11.598239 11 C 7.237124 4.943598 4.665110 4.555450 5.105845 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956005 23 C 1.696514 8.524880 6.629816 4.442438 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084262 6.353099 6.278002 26 C 4.687197 11.030519 8.429304 7.306326 7.219092 27 C 6.065418 12.208955 9.442361 8.645343 8.545561 28 C 6.766601 12.375464 9.301522 9.129897 9.028254 29 C 6.313870 11.389233 8.105410 8.394263 8.303382 30 C 5.003751 10.120485 6.907148 7.009426 6.932588 31 C 8.190933 13.688707 10.543684 10.554300 10.444386 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097873 8.805083 7.151994 7.071874 39 H 6.757445 13.097915 10.465311 9.435297 9.331051 40 H 7.149426 11.715831 8.245317 9.025123 8.935051 41 H 4.950278 9.396663 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913205 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632833 12.978981 17 C 4.610843 4.169325 4.327232 6.712183 13.826954 18 C 5.335297 4.362100 4.820892 6.961695 13.814757 19 C 5.412010 3.913242 4.400701 6.210329 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957149 6.838784 2.308627 7.765169 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712327 4.831187 27 C 12.596237 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139660 10.840682 10.125594 4.214259 3.511493 30 C 10.768597 9.523149 8.776184 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201355 35 H 6.133680 5.251468 5.824785 7.895459 14.509342 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485728 9.398099 4.066490 5.633198 39 H 13.402276 12.556036 11.561419 5.818869 3.484595 40 H 12.634960 11.193339 10.588994 4.856646 3.491354 41 H 10.162362 8.782736 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641427 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615486 29 C 11.995004 10.981003 8.733575 7.926247 8.588409 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999235 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654530 7.955486 6.557270 5.689066 6.847420 38 H 11.415876 9.845812 8.110189 7.328413 8.435420 39 H 13.575857 12.131050 10.206435 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950408 41 H 9.942330 9.061683 6.785467 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070625 10.160488 10.505101 9.842204 8.768885 27 C 10.293114 11.323644 11.579130 10.873449 9.851289 28 C 10.502775 11.427553 11.517000 10.733064 9.795337 29 C 9.532315 10.384467 10.362719 9.524617 8.637411 30 C 8.201823 9.107612 9.154041 8.336017 7.386554 31 C 11.862273 12.741436 12.770131 11.966726 11.077667 32 H 4.597016 4.653196 4.852115 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368899 8.601694 9.281312 8.861145 7.728432 38 H 9.134984 10.296068 10.773638 10.186376 9.068255 39 H 11.194569 12.254172 12.567263 11.893913 10.855600 40 H 9.929291 10.678611 10.518705 9.629451 8.837174 41 H 7.500185 8.329227 8.265392 7.391336 6.490449 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282979 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012567 35 H 6.067218 7.165127 9.292807 9.036992 10.083742 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081439 5.890119 7.081463 43 H 2.828948 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865458 12.852365 11.528232 33 H 9.589485 10.945754 11.504648 10.809025 9.434463 34 H 9.054409 10.332277 10.679864 9.820278 8.468726 35 H 11.375053 12.404991 12.283314 11.103564 9.947074 36 H 6.241207 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245920 9.402228 9.547363 8.565567 7.282976 43 H 7.731387 8.995355 9.398644 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494641 5.436346 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331818 7.063745 10.222185 38 H 4.581906 12.432698 9.311405 8.993232 11.677555 39 H 2.669250 14.558626 11.667743 11.168286 13.399971 40 H 2.672855 13.185771 11.440790 10.317025 11.195642 41 H 4.600288 10.766874 8.997358 7.879583 9.036740 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381398 10.315780 8.934382 43 H 3.403369 6.086134 7.641370 9.793962 9.193220 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159570865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709908309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3429 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 0.000000004 -0.000000032 2 9 -0.000000488 -0.000000444 0.000000203 3 9 -0.000000756 0.000000149 -0.000000108 4 8 0.000000164 0.000000097 -0.000000059 5 1 0.000000223 -0.000000064 0.000000033 6 7 -0.000000223 0.000000543 -0.000000238 7 7 -0.000000526 0.000000569 -0.000000247 8 7 -0.000000243 0.000000511 -0.000000230 9 7 0.000000145 -0.000000103 0.000000050 10 7 0.000000513 -0.000000492 0.000000230 11 6 -0.000000506 0.000000575 -0.000000252 12 6 -0.000000062 0.000000518 -0.000000244 13 6 -0.000000152 0.000000473 -0.000000206 14 6 -0.000000134 0.000000123 -0.000000041 15 6 -0.000000354 0.000000059 0.000000005 16 6 -0.000000312 -0.000000164 0.000000071 17 6 -0.000000558 -0.000000333 0.000000136 18 6 -0.000000838 -0.000000309 0.000000131 19 6 -0.000000832 -0.000000118 0.000000136 20 6 -0.000000618 0.000000022 0.000000029 21 6 -0.000000089 0.000000085 -0.000000002 22 6 0.000000186 0.000000033 -0.000000051 23 6 0.000000660 -0.000000058 0.000000042 24 6 0.000000420 -0.000000090 0.000000053 25 6 0.000000454 -0.000000182 0.000000060 26 6 0.000000732 -0.000000196 0.000000085 27 6 0.000000755 -0.000000279 0.000000127 28 6 0.000000488 -0.000000345 0.000000131 29 6 0.000000197 -0.000000348 0.000000134 30 6 0.000000175 -0.000000265 0.000000137 31 6 0.000000510 -0.000000439 0.000000166 32 1 -0.000000700 0.000000595 -0.000000261 33 1 0.000000180 0.000000511 -0.000000235 34 1 -0.000000085 -0.000000175 0.000000077 35 1 -0.000001013 -0.000000417 0.000000193 36 1 -0.000000292 0.000000076 -0.000000039 37 1 0.000000897 -0.000000141 0.000000051 38 1 0.000000943 -0.000000165 0.000000061 39 1 0.000000970 -0.000000297 0.000000122 40 1 -0.000000004 -0.000000395 0.000000173 41 1 -0.000000037 -0.000000249 0.000000119 42 1 -0.000000362 0.000000535 -0.000000237 43 1 0.000000022 0.000000590 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 43 DE= -2.41D-11 DEPred=-9.60D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00068 0.00239 0.00536 0.00610 0.00897 Eigenvalues --- 0.01160 0.01392 0.01518 0.01587 0.01793 Eigenvalues --- 0.01821 0.01840 0.01988 0.02024 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02169 0.02192 0.02196 0.02200 0.02206 Eigenvalues --- 0.02231 0.02319 0.02337 0.02447 0.02475 Eigenvalues --- 0.02496 0.03429 0.04626 0.05291 0.05540 Eigenvalues --- 0.05776 0.06311 0.06435 0.07297 0.07599 Eigenvalues --- 0.08164 0.08266 0.09333 0.12642 0.14159 Eigenvalues --- 0.15461 0.15689 0.15891 0.15922 0.15982 Eigenvalues --- 0.15997 0.16008 0.16015 0.16066 0.16128 Eigenvalues --- 0.16364 0.16634 0.19638 0.21920 0.22071 Eigenvalues --- 0.22948 0.23244 0.23314 0.23614 0.23646 Eigenvalues --- 0.23996 0.24529 0.24828 0.24925 0.25019 Eigenvalues --- 0.25053 0.25236 0.25887 0.25972 0.26172 Eigenvalues --- 0.27476 0.31545 0.33126 0.33948 0.34416 Eigenvalues --- 0.34566 0.34901 0.35049 0.35263 0.35298 Eigenvalues --- 0.35314 0.35400 0.35468 0.35534 0.35770 Eigenvalues --- 0.36008 0.36084 0.36699 0.37358 0.40456 Eigenvalues --- 0.40739 0.41129 0.41675 0.42355 0.42475 Eigenvalues --- 0.43162 0.44008 0.44837 0.45443 0.45516 Eigenvalues --- 0.46079 0.46311 0.46665 0.47267 0.48505 Eigenvalues --- 0.48840 0.51132 0.51865 0.52271 0.53219 Eigenvalues --- 0.53769 0.54476 0.54707 0.56127 0.57585 Eigenvalues --- 0.60806 0.67737 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.02742416D-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: 0.58762 0.41238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 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1.78332 -0.00000 -0.00000 0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 0.00000 2.07340 A61 2.08915 -0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 -0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 -0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 -0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 -0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 -0.00000 0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 0.00000 2.10270 A73 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 -0.00000 -0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 -0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 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 0.000011 0.000004 NO Predicted change in Energy=-3.346717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083843 7.408594 1.301448 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705918 5.902439 5.080487 5 1 0 1.752997 5.744108 5.047657 6 7 0 4.790327 6.209161 1.518912 7 7 0 4.790074 8.214292 2.570609 8 7 0 4.681792 7.206340 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112505 9.178039 15.967690 11 6 0 4.855795 7.563839 1.423999 12 6 0 4.670871 6.022911 2.818364 13 6 0 4.425363 7.483150 4.851301 14 6 0 2.925401 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389151 3.191947 17 6 0 0.638651 8.094491 2.203735 18 6 0 0.638885 9.495163 2.177022 19 6 0 1.427187 10.145334 3.095518 20 6 0 2.153028 9.479383 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215256 6.443644 12.212627 27 6 0 0.857616 6.921033 13.464293 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622558 9.153155 12.534085 30 6 0 0.980672 8.665578 11.286987 31 6 0 0.188210 8.776318 14.918943 32 1 0 4.962246 8.086600 0.483651 33 1 0 4.574564 5.079710 3.334968 34 1 0 1.295445 6.306359 3.159607 35 1 0 -0.023157 10.010617 1.482524 36 1 0 2.585215 8.898028 6.640207 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460656 5.391824 12.104702 39 1 0 0.812992 6.251913 14.317343 40 1 0 0.390609 10.204671 12.668833 41 1 0 1.034852 9.330060 10.431269 42 1 0 4.729541 8.509726 5.044910 43 1 0 5.000979 6.799672 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165630 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449543 4.138074 4.679068 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317807 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746689 4.761307 4.199634 4.222802 10 N 9.350052 14.772623 11.586175 11.713421 11.598237 11 C 7.237122 4.943596 4.665111 4.555450 5.105847 12 C 5.580276 5.179620 4.879062 2.998792 3.682589 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097578 2.351114 3.640562 2.777575 2.518478 17 C 6.407888 1.344088 4.111137 4.165860 3.854084 18 C 7.147747 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524887 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030531 8.429302 7.306325 7.219094 27 C 6.065417 12.208966 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301523 9.129896 9.028253 29 C 6.313870 11.389232 8.105414 8.394263 8.303379 30 C 5.003751 10.120483 6.907152 7.009426 6.932584 31 C 8.190933 13.688713 10.543686 10.554300 10.444384 32 H 8.269702 5.156695 5.204179 5.567089 6.051173 33 H 5.038785 5.591034 5.505777 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417098 2.022427 35 H 8.148650 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298018 7.699152 5.220276 5.094003 38 H 4.398593 11.097889 8.805077 7.151993 7.071878 39 H 6.757445 13.097929 10.465308 9.435296 9.331054 40 H 7.149425 11.715826 8.245324 9.025123 8.935046 41 H 4.950277 9.396656 5.974861 6.570534 6.508308 42 H 4.901822 6.196343 2.366402 3.300646 4.063062 43 H 3.913200 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712186 13.826958 18 C 5.335295 4.362099 4.820891 6.961699 13.814763 19 C 5.412009 3.913242 4.400701 6.210332 12.999966 20 C 4.899346 3.272984 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838782 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277847 8.369643 2.435455 5.388488 26 C 11.277927 10.434703 9.440927 3.712325 4.831186 27 C 12.596233 11.653716 10.710032 4.854142 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139663 10.840687 10.125598 4.214260 3.511493 30 C 10.768600 9.523153 8.776188 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862062 4.024867 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895463 14.509349 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127160 10.485718 9.398087 4.066487 5.633199 39 H 13.402270 12.556029 11.561411 5.818868 3.484594 40 H 12.634965 11.193347 10.589001 4.856648 3.491354 41 H 10.162367 8.782745 8.145457 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966585 43 H 4.011318 3.242777 2.081802 4.627140 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883236 24 C 8.974040 7.624606 5.689300 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441278 10.018506 8.097807 7.286558 8.287247 27 C 12.703043 11.343868 9.339616 8.545738 9.479462 28 C 12.959989 11.785373 9.625550 8.829254 9.615489 29 C 11.995008 10.981005 8.733579 7.926249 8.588410 30 C 10.654057 9.608269 7.394734 6.553237 7.256776 31 C 14.330735 13.194677 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302394 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955483 6.557266 5.689066 6.847422 38 H 11.415867 9.845802 8.110176 7.328409 8.435423 39 H 13.575851 12.131042 10.206425 9.435257 10.422351 40 H 12.383786 11.525602 9.208676 8.423843 8.950409 41 H 9.942337 9.061688 6.785476 5.939905 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509102 7.736557 8.338000 7.848754 6.698770 24 C 6.612694 7.740265 8.114286 7.460820 6.338334 25 C 7.918073 8.963332 9.218845 8.503295 7.447995 26 C 9.070631 10.160497 10.505110 9.842210 8.768887 27 C 10.293120 11.323653 11.579139 10.873455 9.851292 28 C 10.502778 11.427558 11.517005 10.733069 9.795340 29 C 9.532315 10.384467 10.362720 9.524620 8.637414 30 C 8.201823 9.107612 9.154042 8.336019 7.386556 31 C 11.862276 12.741441 12.770137 11.966731 11.077670 32 H 4.597015 4.653195 4.852113 4.853543 4.740925 33 H 3.998329 5.085273 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368903 8.601700 9.281317 8.861149 7.728434 38 H 9.134992 10.296080 10.773649 10.186382 9.068257 39 H 11.194577 12.254183 12.567274 11.893920 10.855603 40 H 9.929289 10.678608 10.518704 9.629453 8.837177 41 H 7.500181 8.329222 8.265388 7.391336 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310906 6.641692 8.012569 35 H 6.067219 7.165131 9.292814 9.036998 10.083748 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188698 5.904564 4.627129 3.408401 41 H 4.473336 3.765978 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081435 5.890116 7.081461 43 H 2.828947 3.538337 5.256496 5.446296 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663952 13.865459 12.852369 11.528236 33 H 9.589478 10.945748 11.504646 10.809026 9.434465 34 H 9.054415 10.332282 10.679866 9.820277 8.468724 35 H 11.375064 12.405002 12.283321 11.103566 9.947075 36 H 6.241205 7.311720 7.303597 6.217306 4.921499 37 H 2.892100 4.220926 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245911 9.402220 9.547362 8.565573 7.282982 43 H 7.731376 8.995345 9.398641 8.628813 7.304434 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066841 4.876006 3.505431 0.000000 35 H 13.494648 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331814 7.063749 10.222192 38 H 4.581907 12.432690 9.311395 8.993241 11.677569 39 H 2.669250 14.558620 11.667736 11.168294 13.399985 40 H 2.672855 13.185778 11.440793 10.317021 11.195641 41 H 4.600288 10.766881 8.997363 7.879578 9.036736 42 H 10.871581 4.586750 3.835744 4.494687 6.126288 43 H 10.777102 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589294 2.240904 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547361 6.311438 4.962533 4.303520 0.000000 41 H 4.118547 4.774536 4.300161 4.962437 2.487304 42 H 2.700719 7.058686 8.381383 10.315769 8.934392 43 H 3.403370 6.086129 7.641352 9.793949 9.193229 41 42 43 41 H 0.000000 42 H 6.583049 0.000000 43 H 6.829266 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159262871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709600212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3201. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2975 2901. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000005 -0.000000007 2 9 -0.000000479 -0.000000435 0.000000217 3 9 -0.000000696 0.000000195 -0.000000062 4 8 0.000000185 0.000000126 -0.000000054 5 1 0.000000192 -0.000000088 0.000000032 6 7 -0.000000220 0.000000560 -0.000000256 7 7 -0.000000534 0.000000537 -0.000000245 8 7 -0.000000243 0.000000530 -0.000000230 9 7 0.000000160 -0.000000033 -0.000000009 10 7 0.000000521 -0.000000498 0.000000207 11 6 -0.000000504 0.000000571 -0.000000251 12 6 -0.000000057 0.000000536 -0.000000237 13 6 -0.000000180 0.000000463 -0.000000214 14 6 -0.000000079 0.000000198 -0.000000088 15 6 -0.000000377 -0.000000040 0.000000002 16 6 -0.000000298 -0.000000149 0.000000088 17 6 -0.000000530 -0.000000276 0.000000147 18 6 -0.000000817 -0.000000279 0.000000171 19 6 -0.000000908 -0.000000185 0.000000036 20 6 -0.000000680 0.000000004 -0.000000006 21 6 -0.000000083 0.000000083 -0.000000056 22 6 0.000000161 0.000000010 0.000000017 23 6 0.000000666 -0.000000124 0.000000025 24 6 0.000000424 -0.000000120 0.000000046 25 6 0.000000444 -0.000000195 0.000000097 26 6 0.000000724 -0.000000219 0.000000097 27 6 0.000000742 -0.000000284 0.000000124 28 6 0.000000482 -0.000000353 0.000000166 29 6 0.000000202 -0.000000328 0.000000162 30 6 0.000000191 -0.000000246 0.000000104 31 6 0.000000502 -0.000000429 0.000000189 32 1 -0.000000700 0.000000591 -0.000000257 33 1 0.000000181 0.000000501 -0.000000230 34 1 -0.000000087 -0.000000158 0.000000076 35 1 -0.000000990 -0.000000441 0.000000226 36 1 -0.000000293 0.000000088 -0.000000034 37 1 0.000000897 -0.000000138 0.000000051 38 1 0.000000931 -0.000000165 0.000000057 39 1 0.000000960 -0.000000301 0.000000120 40 1 0.000000003 -0.000000377 0.000000173 41 1 -0.000000025 -0.000000238 0.000000104 42 1 -0.000000362 0.000000526 -0.000000235 43 1 0.000000032 0.000000584 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000990 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000010 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 44 DE= 3.46D-11 DEPred=-3.35D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00065 0.00264 0.00535 0.00609 0.00888 Eigenvalues --- 0.01159 0.01392 0.01516 0.01589 0.01794 Eigenvalues --- 0.01819 0.01839 0.01982 0.02021 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02170 0.02190 0.02196 0.02200 0.02204 Eigenvalues --- 0.02224 0.02318 0.02339 0.02447 0.02475 Eigenvalues --- 0.02497 0.03428 0.04615 0.05293 0.05541 Eigenvalues --- 0.05764 0.06315 0.06433 0.07289 0.07604 Eigenvalues --- 0.08164 0.08274 0.09335 0.12640 0.14154 Eigenvalues --- 0.15448 0.15673 0.15883 0.15920 0.15980 Eigenvalues --- 0.15997 0.16008 0.16017 0.16065 0.16133 Eigenvalues --- 0.16375 0.16613 0.19634 0.21891 0.22067 Eigenvalues --- 0.22945 0.23243 0.23299 0.23617 0.23641 Eigenvalues --- 0.23998 0.24531 0.24842 0.24932 0.25017 Eigenvalues --- 0.25052 0.25237 0.25885 0.25958 0.26178 Eigenvalues --- 0.27482 0.31584 0.33139 0.33911 0.34418 Eigenvalues --- 0.34549 0.34905 0.35038 0.35263 0.35296 Eigenvalues --- 0.35314 0.35400 0.35472 0.35534 0.35773 Eigenvalues --- 0.36010 0.36067 0.36748 0.37329 0.40440 Eigenvalues --- 0.40748 0.41115 0.41671 0.42357 0.42465 Eigenvalues --- 0.43166 0.44018 0.44837 0.45454 0.45541 Eigenvalues --- 0.46075 0.46295 0.46663 0.47235 0.48508 Eigenvalues --- 0.48831 0.51170 0.51870 0.52276 0.53207 Eigenvalues --- 0.53775 0.54520 0.54785 0.56125 0.57683 Eigenvalues --- 0.60832 0.67663 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.07694538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.50815409D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 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0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00003 -0.00003 -2.96714 D80 0.17258 -0.00000 0.00000 -0.00003 -0.00003 0.17256 D81 0.19365 -0.00000 0.00000 -0.00003 -0.00003 0.19362 D82 -2.94984 -0.00000 0.00000 -0.00003 -0.00003 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 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 0.000019 0.000004 NO Predicted change in Energy=-1.269182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083848 7.408578 1.301455 3 9 0 3.023833 10.139021 4.855565 4 8 0 2.705929 5.902438 5.080489 5 1 0 1.753010 5.744102 5.047657 6 7 0 4.790331 6.209170 1.518910 7 7 0 4.790070 8.214300 2.570606 8 7 0 4.681794 7.206349 3.464338 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112504 9.178044 15.967687 11 6 0 4.855792 7.563848 1.423997 12 6 0 4.670879 6.022919 2.818362 13 6 0 4.425366 7.483157 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135559 16 6 0 1.313788 7.389143 3.191951 17 6 0 0.638645 8.094479 2.203740 18 6 0 0.638872 9.495151 2.177027 19 6 0 1.427173 10.145326 3.095521 20 6 0 2.153020 9.479379 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754872 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215222 6.443638 12.212620 27 6 0 0.857582 6.921029 13.464286 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622591 9.153162 12.534089 30 6 0 0.980703 8.665584 11.286992 31 6 0 0.188211 8.776322 14.918941 32 1 0 4.962239 8.086609 0.483648 33 1 0 4.574578 5.079718 3.334966 34 1 0 1.295450 6.306351 3.159611 35 1 0 -0.023175 10.010601 1.482531 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578061 4.605297 10.009649 38 1 0 1.460593 5.391812 12.104692 39 1 0 0.812932 6.251905 14.317331 40 1 0 0.390667 10.204683 12.668841 41 1 0 1.034909 9.330069 10.431279 42 1 0 4.729540 8.509736 5.044908 43 1 0 5.000987 6.799683 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024290 5.449542 4.138074 4.679067 7 N 6.491399 5.100490 3.470616 3.998482 4.632644 8 N 5.317811 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350054 14.772616 11.586171 11.713422 11.598240 11 C 7.237125 4.943599 4.665110 4.555450 5.105845 12 C 5.580280 5.179622 4.879062 2.998793 3.682588 13 C 4.263131 5.739335 3.002986 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518475 17 C 6.407883 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524878 6.629816 4.442438 4.359704 24 C 2.562703 8.665300 6.088161 4.896625 4.846889 25 C 3.993160 9.902535 7.084262 6.353100 6.278002 26 C 4.687197 11.030513 8.429306 7.306326 7.219090 27 C 6.065418 12.208949 9.442362 8.645344 8.545560 28 C 6.766602 12.375462 9.301521 9.129897 9.028255 29 C 6.313871 11.389235 8.105407 8.394263 8.303385 30 C 5.003752 10.120487 6.907145 7.009426 6.932590 31 C 8.190934 13.688706 10.543683 10.554301 10.444387 32 H 8.269704 5.156697 5.204178 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148643 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298008 7.699152 5.220276 5.094001 38 H 4.398594 11.097863 8.805087 7.151995 7.071871 39 H 6.757446 13.097906 10.465313 9.435297 9.331049 40 H 7.149427 11.715836 8.245312 9.025123 8.935055 41 H 4.950279 9.396670 5.974848 6.570534 6.508319 42 H 4.901826 6.196344 2.366401 3.300646 4.063061 43 H 3.913207 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383944 5.632832 12.978980 17 C 4.610844 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961694 13.814754 19 C 5.412011 3.913243 4.400701 6.210328 12.999958 20 C 4.899347 3.272983 3.448522 5.075147 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838786 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277935 10.434712 9.440938 3.712328 4.831187 27 C 12.596240 11.653723 10.710041 4.854143 3.507450 28 C 12.995055 11.841303 11.022352 5.056574 2.592704 29 C 12.139659 10.840679 10.125591 4.214258 3.511493 30 C 10.768596 9.523146 8.776181 2.830227 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201355 35 H 6.133681 5.251469 5.824785 7.895457 14.509338 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870246 7.696735 3.344740 7.698458 38 H 11.127174 10.485735 9.398106 4.066492 5.633198 39 H 13.402280 12.556041 11.561424 5.818870 3.484595 40 H 12.634957 11.193333 10.588988 4.856644 3.491354 41 H 10.162358 8.782730 8.145442 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242778 2.081802 4.627144 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806897 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624609 5.689303 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441286 10.018515 8.097819 7.286561 8.287242 27 C 12.703049 11.343876 9.339626 8.545740 9.479457 28 C 12.959989 11.785375 9.625552 8.829253 9.615485 29 C 11.995002 10.981001 8.733572 7.926246 8.588408 30 C 10.654051 9.608265 7.394726 6.553235 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557271 5.689066 6.847419 38 H 11.415882 9.845819 8.110198 7.328416 8.435419 39 H 13.575861 12.131054 10.206441 9.435260 10.422345 40 H 12.383775 11.525593 9.208662 8.423838 8.950408 41 H 9.942325 9.061678 6.785459 5.939899 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286618 3.005126 22 C 4.542732 5.742093 6.165852 5.524376 4.314031 23 C 6.509096 7.736550 8.337993 7.848749 6.698767 24 C 6.612690 7.740259 8.114279 7.460815 6.338331 25 C 7.918069 8.963325 9.218837 8.503289 7.447992 26 C 9.070621 10.160482 10.505096 9.842201 8.768884 27 C 10.293110 11.323640 11.579125 10.873445 9.851288 28 C 10.502774 11.427551 11.516997 10.733062 9.795336 29 C 9.532316 10.384468 10.362719 9.524616 8.637409 30 C 8.201825 9.107614 9.154042 8.336016 7.386553 31 C 11.862272 12.741434 12.770129 11.966724 11.077665 32 H 4.597016 4.653197 4.852115 4.853544 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368897 8.601692 9.281309 8.861143 7.728431 38 H 9.134979 10.296060 10.773632 10.186372 9.068255 39 H 11.194564 12.254165 12.567256 11.893909 10.855599 40 H 9.929293 10.678614 10.518707 9.629451 8.837172 41 H 7.500189 8.329232 8.265396 7.391337 6.490448 42 H 4.044321 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942859 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892986 4.636603 6.310901 6.641688 8.012566 35 H 6.067217 7.165126 9.292805 9.036989 10.083739 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890120 7.081464 43 H 2.828948 3.538341 5.256504 5.446302 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422088 13.663958 13.865458 12.852362 11.528229 33 H 9.589488 10.945757 11.504649 10.809024 9.434462 34 H 9.054405 10.332273 10.679863 9.820280 8.468728 35 H 11.375046 12.404985 12.283311 11.103565 9.947075 36 H 6.241209 7.311722 7.303595 6.217300 4.921493 37 H 2.892098 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245926 9.402232 9.547363 8.565562 7.282972 43 H 7.731394 8.995361 9.398645 8.628805 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494638 5.436347 6.991742 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590166 10.691907 7.331819 7.063743 10.222182 38 H 4.581906 12.432704 9.311412 8.993226 11.677546 39 H 2.669250 14.558629 11.667748 11.168281 13.399962 40 H 2.672855 13.185767 11.440787 10.317028 11.195645 41 H 4.600288 10.766869 8.997355 7.879587 9.036745 42 H 10.871581 4.586750 3.835744 4.494687 6.126290 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589302 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381409 10.315787 8.934373 43 H 3.403369 6.086136 7.641382 9.793971 9.193213 41 42 43 41 H 0.000000 42 H 6.583027 0.000000 43 H 6.829245 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159648478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709985996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000026 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2119 1810. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 0.000000020 -0.000000025 2 9 -0.000000496 -0.000000451 0.000000194 3 9 -0.000000740 0.000000164 -0.000000093 4 8 0.000000191 0.000000123 -0.000000062 5 1 0.000000195 -0.000000070 0.000000037 6 7 -0.000000220 0.000000547 -0.000000242 7 7 -0.000000534 0.000000573 -0.000000234 8 7 -0.000000233 0.000000523 -0.000000245 9 7 0.000000146 -0.000000105 0.000000070 10 7 0.000000517 -0.000000495 0.000000221 11 6 -0.000000506 0.000000561 -0.000000241 12 6 -0.000000071 0.000000519 -0.000000236 13 6 -0.000000156 0.000000480 -0.000000208 14 6 -0.000000140 0.000000098 -0.000000043 15 6 -0.000000342 0.000000036 0.000000009 16 6 -0.000000313 -0.000000181 0.000000067 17 6 -0.000000551 -0.000000310 0.000000148 18 6 -0.000000847 -0.000000341 0.000000120 19 6 -0.000000844 -0.000000066 0.000000124 20 6 -0.000000609 0.000000001 0.000000033 21 6 -0.000000088 0.000000080 0.000000008 22 6 0.000000191 0.000000011 -0.000000043 23 6 0.000000661 -0.000000063 0.000000037 24 6 0.000000421 -0.000000086 0.000000032 25 6 0.000000453 -0.000000188 0.000000065 26 6 0.000000735 -0.000000198 0.000000078 27 6 0.000000755 -0.000000285 0.000000115 28 6 0.000000491 -0.000000352 0.000000125 29 6 0.000000200 -0.000000345 0.000000135 30 6 0.000000176 -0.000000274 0.000000121 31 6 0.000000499 -0.000000423 0.000000198 32 1 -0.000000699 0.000000597 -0.000000264 33 1 0.000000181 0.000000506 -0.000000237 34 1 -0.000000086 -0.000000174 0.000000077 35 1 -0.000001014 -0.000000413 0.000000189 36 1 -0.000000293 0.000000078 -0.000000039 37 1 0.000000898 -0.000000127 0.000000045 38 1 0.000000945 -0.000000161 0.000000057 39 1 0.000000969 -0.000000300 0.000000126 40 1 -0.000000004 -0.000000387 0.000000175 41 1 -0.000000035 -0.000000248 0.000000116 42 1 -0.000000363 0.000000541 -0.000000238 43 1 0.000000023 0.000000585 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001014 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 45 DE= -8.19D-12 DEPred=-1.27D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00245 0.00535 0.00609 0.00893 Eigenvalues --- 0.01157 0.01392 0.01518 0.01588 0.01793 Eigenvalues --- 0.01820 0.01840 0.01986 0.02023 0.02058 Eigenvalues --- 0.02062 0.02124 0.02129 0.02158 0.02165 Eigenvalues --- 0.02169 0.02191 0.02196 0.02200 0.02206 Eigenvalues --- 0.02229 0.02319 0.02339 0.02447 0.02475 Eigenvalues --- 0.02496 0.03431 0.04626 0.05292 0.05540 Eigenvalues --- 0.05776 0.06314 0.06436 0.07298 0.07596 Eigenvalues --- 0.08164 0.08272 0.09335 0.12639 0.14147 Eigenvalues --- 0.15444 0.15684 0.15888 0.15919 0.15980 Eigenvalues --- 0.15997 0.16008 0.16016 0.16063 0.16131 Eigenvalues --- 0.16370 0.16626 0.19628 0.21910 0.22065 Eigenvalues --- 0.22947 0.23246 0.23311 0.23615 0.23647 Eigenvalues --- 0.23998 0.24530 0.24838 0.24926 0.25019 Eigenvalues --- 0.25058 0.25243 0.25886 0.25973 0.26185 Eigenvalues --- 0.27492 0.31584 0.33131 0.33954 0.34416 Eigenvalues --- 0.34570 0.34903 0.35047 0.35264 0.35297 Eigenvalues --- 0.35314 0.35401 0.35474 0.35535 0.35776 Eigenvalues --- 0.36012 0.36088 0.36716 0.37351 0.40445 Eigenvalues --- 0.40748 0.41126 0.41677 0.42356 0.42462 Eigenvalues --- 0.43192 0.44004 0.44838 0.45460 0.45540 Eigenvalues --- 0.46077 0.46300 0.46675 0.47237 0.48508 Eigenvalues --- 0.48815 0.51143 0.51856 0.52269 0.53193 Eigenvalues --- 0.53792 0.54478 0.54675 0.56116 0.57627 Eigenvalues --- 0.60778 0.67728 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.43337816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.51369135D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 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0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00007 0.00007 -2.96707 D80 0.17256 0.00000 0.00000 0.00007 0.00007 0.17263 D81 0.19362 0.00000 0.00000 0.00008 0.00008 0.19370 D82 -2.94987 0.00000 0.00000 0.00008 0.00008 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.737531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190888 5.320777 7.767730 2 9 0 -0.083831 7.408620 1.301431 3 9 0 3.023854 10.139019 4.855570 4 8 0 2.705896 5.902441 5.080486 5 1 0 1.752974 5.744118 5.047655 6 7 0 4.790316 6.209147 1.518917 7 7 0 4.790080 8.214277 2.570615 8 7 0 4.681787 7.206326 3.464345 9 7 0 1.891358 7.702494 8.786326 10 7 0 -0.112505 9.178029 15.967695 11 6 0 4.855797 7.563824 1.424005 12 6 0 4.670856 6.022897 2.818369 13 6 0 4.425356 7.483137 4.851305 14 6 0 2.925391 7.294826 5.180925 15 6 0 2.069769 8.089623 4.135553 16 6 0 1.313789 7.389165 3.191938 17 6 0 0.638664 8.094510 2.203722 18 6 0 0.638910 9.495182 2.177010 19 6 0 1.427211 10.145347 3.095511 20 6 0 2.153041 9.479390 4.039604 21 6 0 2.572266 7.821420 6.510673 22 6 0 2.210258 7.097100 7.635760 23 6 0 1.754864 5.480951 9.399413 24 6 0 1.646970 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215315 6.443654 12.212639 27 6 0 0.857676 6.921040 13.464306 28 6 0 0.557679 8.280368 13.629497 29 6 0 0.622504 9.153142 12.534078 30 6 0 0.980618 8.665569 11.286980 31 6 0 0.188211 8.776311 14.918948 32 1 0 4.962256 8.086584 0.483657 33 1 0 4.574540 5.079696 3.334972 34 1 0 1.295438 6.306373 3.159598 35 1 0 -0.023122 10.010642 1.482506 36 1 0 2.585211 8.898029 6.640207 37 1 0 1.578047 4.605303 10.009651 38 1 0 1.460764 5.391845 12.104720 39 1 0 0.813097 6.251928 14.317365 40 1 0 0.390510 10.204649 12.668820 41 1 0 1.034755 9.330044 10.431255 42 1 0 4.729541 8.509711 5.044916 43 1 0 5.000964 6.799655 5.480938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165644 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797293 4.932789 4.254443 0.000000 5 H 2.787436 4.492061 4.578995 0.966543 0.000000 6 N 6.825972 5.024276 5.449545 4.138073 4.679069 7 N 6.491390 5.100483 3.470621 3.998482 4.632648 8 N 5.317800 5.237388 3.644851 2.866387 3.636326 9 N 2.607649 7.746701 4.761307 4.199633 4.222801 10 N 9.350050 14.772641 11.586181 11.713419 11.598235 11 C 7.237116 4.943586 4.665114 4.555449 5.105848 12 C 5.580268 5.179612 4.879064 2.998792 3.682590 13 C 4.263119 5.739331 3.002988 2.346842 3.194427 14 C 3.335854 4.911093 2.864435 1.413153 1.948594 15 C 4.568795 3.624087 2.372494 2.466033 2.536470 16 C 5.097588 2.351114 3.640562 2.777575 2.518481 17 C 6.407900 1.344088 4.111137 4.165860 3.854087 18 C 7.147759 2.375444 3.643785 5.060671 4.853064 19 C 6.759387 3.604393 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861865 2.883499 2.397034 2.669615 22 C 1.781323 6.744154 4.200556 2.863965 2.956004 23 C 1.696514 8.524905 6.629815 4.442437 4.359709 24 C 2.562702 8.665324 6.088160 4.896623 4.846889 25 C 3.993158 9.902561 7.084263 6.353097 6.278001 26 C 4.687196 11.030566 8.429294 7.306323 7.219101 27 C 6.065416 12.209000 9.442354 8.645340 8.545568 28 C 6.766599 12.375487 9.301527 9.129894 9.028251 29 C 6.313868 11.389233 8.105426 8.394261 8.303370 30 C 5.003749 10.120482 6.907163 7.009424 6.932575 31 C 8.190931 13.688731 10.543691 10.554298 10.444382 32 H 8.269697 5.156683 5.204182 5.567088 6.051174 33 H 5.038776 5.591028 5.505778 2.686179 3.366894 34 H 4.796677 2.563223 4.533533 2.417098 2.022431 35 H 8.148664 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151801 2.217520 3.379474 3.629876 37 H 2.431807 9.298038 7.699151 5.220276 5.094007 38 H 4.398592 11.097937 8.805061 7.151988 7.071892 39 H 6.757445 13.097975 10.465299 9.435293 9.331064 40 H 7.149423 11.715814 8.245343 9.025122 8.935033 41 H 4.950275 9.396637 5.974882 6.570533 6.508291 42 H 4.901814 6.196340 2.366403 3.300646 4.063062 43 H 3.913186 6.610163 3.930827 2.496536 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965505 6.877469 6.029607 0.000000 10 N 15.544102 14.298459 13.535384 7.600312 0.000000 11 C 1.359576 1.319895 2.078719 7.937940 15.453434 12 C 1.318156 2.208561 1.348298 6.794348 14.343646 13 C 3.586232 2.422630 1.437373 4.685472 12.125962 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217150 3.140806 2.837847 4.670266 12.080833 16 C 4.034561 3.626493 3.383939 5.632844 12.978995 17 C 4.610832 4.169318 4.327227 6.712197 13.826974 18 C 5.335287 4.362093 4.820887 6.961711 13.814783 19 C 5.412005 3.913239 4.400699 6.210341 12.999983 20 C 4.899344 3.272983 3.448522 5.075155 12.145076 21 C 5.695331 4.538403 3.756133 2.378313 9.923893 22 C 6.697830 5.793036 4.849855 1.338657 8.896439 23 C 8.476229 7.957141 6.838774 2.308628 7.765165 24 C 8.852581 7.979639 7.010173 1.343711 6.858037 25 C 10.272610 9.277843 8.369638 2.435455 5.388487 26 C 11.277912 10.434686 9.440908 3.712322 4.831186 27 C 12.596220 11.653702 10.710016 4.854139 3.507450 28 C 12.995050 11.841303 11.022348 5.056575 2.592704 29 C 12.139668 10.840699 10.125608 4.214264 3.511493 30 C 10.768605 9.523166 8.776198 2.830235 4.833904 31 C 14.398976 13.189936 12.404233 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860713 16.330948 33 H 2.149482 3.233619 2.133259 6.617839 14.083694 34 H 3.862054 4.024863 3.517122 5.827893 13.201366 35 H 6.133668 5.251460 5.824779 7.895478 14.509375 36 H 6.190330 4.678734 4.164564 2.552755 9.713810 37 H 9.218652 8.870237 7.696724 3.344740 7.698446 38 H 11.127135 10.485687 9.398054 4.066479 5.633199 39 H 13.402252 12.556008 11.561387 5.818864 3.484594 40 H 12.634978 11.193371 10.589021 4.856654 3.491354 41 H 10.162381 8.782771 8.145480 2.467484 5.656102 42 H 4.210577 2.492611 2.049219 4.764980 11.966585 43 H 4.011319 3.242777 2.081802 4.627133 11.906986 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200956 1.547257 0.000000 15 C 3.923125 3.573792 2.535530 1.567352 0.000000 16 C 3.962564 3.643644 3.527630 2.561685 1.397339 17 C 4.321320 4.574708 4.660741 3.838275 2.404175 18 C 4.698861 5.359543 5.053449 4.369562 2.803364 19 C 4.605800 5.252869 4.377105 3.836530 2.391771 20 C 4.220858 4.447264 3.131660 2.582917 1.395562 21 C 5.581672 4.612145 2.510354 1.473170 2.442464 22 C 6.767763 5.515044 3.578948 2.564513 3.640918 23 C 8.806888 7.218508 5.641415 4.738767 5.883243 24 C 8.974035 7.624599 5.689292 4.788989 5.792473 25 C 10.328733 9.050325 7.007727 6.153477 7.062426 26 C 11.441263 10.018488 8.097784 7.286553 8.287256 27 C 12.703031 11.343852 9.339597 8.545734 9.479472 28 C 12.959988 11.785368 9.625547 8.829254 9.615496 29 C 11.995017 10.981011 8.733590 7.926254 8.588415 30 C 10.654066 9.608275 7.394746 6.553242 7.256781 31 C 14.330735 13.194674 10.999233 10.223309 10.967835 32 H 1.081141 3.129632 4.441707 5.180736 4.658630 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155674 3.404445 3.747403 2.778407 2.175329 35 H 5.458406 6.302386 6.125851 5.454145 3.887052 36 H 5.843324 5.217542 2.930567 2.194422 2.681882 37 H 9.654523 7.955475 6.557258 5.689065 6.847430 38 H 11.415841 9.845773 8.110138 7.328398 8.435432 39 H 13.575832 12.131021 10.206398 9.435250 10.422362 40 H 12.383804 11.525615 9.208699 8.423851 8.950413 41 H 9.942356 9.061704 6.785504 5.939914 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400438 1.364419 0.000000 21 C 3.575557 4.728977 5.031897 4.286621 3.005128 22 C 4.542743 5.742105 6.165865 5.524386 4.314037 23 C 6.509114 7.736573 8.338016 7.848766 6.698776 24 C 6.612705 7.740279 8.114301 7.460831 6.338340 25 C 7.918085 8.963347 9.218862 8.503307 7.448003 26 C 9.070652 10.160525 10.505138 9.842228 8.768895 27 C 10.293139 11.323681 11.579168 10.873474 9.851301 28 C 10.502789 11.427574 11.517024 10.733084 9.795350 29 C 9.532317 10.384470 10.362728 9.524630 8.637423 30 C 8.201823 9.107613 9.154047 8.336027 7.386564 31 C 11.862287 12.741457 12.770157 11.966747 11.077680 32 H 4.597008 4.653185 4.852103 4.853537 4.740923 33 H 3.998324 5.085268 6.027153 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905590 3.932129 2.699609 37 H 7.368916 8.601717 9.281335 8.861161 7.728441 38 H 9.135019 10.296116 10.773684 10.186401 9.068261 39 H 11.194602 12.254218 12.567309 11.893942 10.855612 40 H 9.929284 10.678602 10.518704 9.629461 8.837187 41 H 7.500172 8.329209 8.265381 7.391338 6.490459 42 H 4.044318 4.998005 5.092082 4.169037 2.930748 43 H 4.379760 5.607714 6.099944 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546571 1.469802 0.000000 26 C 6.020960 4.729135 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265362 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104805 4.159749 3.782084 2.477235 1.402384 31 C 8.791736 7.742948 6.616575 5.695428 4.225873 32 H 6.489013 7.726911 9.826870 9.942854 11.273783 33 H 4.648788 5.306273 6.699927 7.282968 8.733565 34 H 3.892989 4.636612 6.310918 6.641702 8.012579 35 H 6.067224 7.165142 9.292833 9.037016 10.083770 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199325 4.841615 2.722705 2.742878 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954323 6.188703 5.904559 4.627130 3.408401 41 H 4.473348 3.765984 4.049540 2.664150 2.147983 42 H 2.697411 3.880043 6.081426 5.890108 7.081454 43 H 2.828945 3.538329 5.256481 5.446284 6.767956 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422068 13.663942 13.865459 12.852379 11.528245 33 H 9.589460 10.945732 11.504639 10.809029 9.434468 34 H 9.054436 10.332302 10.679875 9.820276 8.468722 35 H 11.375099 12.405039 12.283346 11.103576 9.947081 36 H 6.241199 7.311715 7.303599 6.217316 4.921509 37 H 2.892104 4.220926 5.258378 5.288538 4.298168 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245885 9.402199 9.547359 8.565589 7.282999 43 H 7.731343 8.995318 9.398633 8.628824 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926459 4.161933 0.000000 34 H 12.066849 4.875999 3.505425 0.000000 35 H 13.494674 5.436330 6.991735 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527122 5.885847 37 H 6.590155 10.691901 7.331805 7.063762 10.222213 38 H 4.581907 12.432665 9.311366 8.993270 11.677613 39 H 2.669250 14.558603 11.667713 11.168320 13.400030 40 H 2.672855 13.185797 11.440803 10.317013 11.195640 41 H 4.600288 10.766900 8.997375 7.879564 9.036726 42 H 10.871580 4.586750 3.835745 4.494684 6.126285 43 H 10.777096 5.160475 2.783032 4.400326 7.179090 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589280 2.240919 0.000000 39 H 8.311497 4.674710 2.460693 0.000000 40 H 6.547377 6.311427 4.962533 4.303520 0.000000 41 H 4.118566 4.774526 4.300161 4.962437 2.487305 42 H 2.700722 7.058677 8.381338 10.315737 8.934423 43 H 3.403372 6.086114 7.641298 9.793910 9.193254 41 42 43 41 H 0.000000 42 H 6.583087 0.000000 43 H 6.829298 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410390 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159195057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709531973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000070 0.000042 -0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3279 1773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 886 524. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000000073 0.000000063 2 9 -0.000000444 -0.000000416 0.000000241 3 9 -0.000000671 0.000000201 -0.000000037 4 8 0.000000126 0.000000030 -0.000000100 5 1 0.000000245 -0.000000089 0.000000047 6 7 -0.000000179 0.000000578 -0.000000283 7 7 -0.000000521 0.000000496 -0.000000294 8 7 -0.000000332 0.000000484 -0.000000213 9 7 0.000000182 -0.000000000 -0.000000068 10 7 0.000000519 -0.000000484 0.000000229 11 6 -0.000000514 0.000000637 -0.000000306 12 6 -0.000000028 0.000000549 -0.000000202 13 6 -0.000000203 0.000000391 -0.000000177 14 6 0.000000055 0.000000436 -0.000000185 15 6 -0.000000339 -0.000000242 0.000000148 16 6 -0.000000320 -0.000000090 0.000000037 17 6 -0.000000550 -0.000000371 0.000000110 18 6 -0.000000789 -0.000000151 0.000000218 19 6 -0.000000913 -0.000000258 -0.000000005 20 6 -0.000000737 0.000000107 -0.000000051 21 6 -0.000000139 0.000000084 -0.000000169 22 6 0.000000109 0.000000053 0.000000132 23 6 0.000000674 -0.000000068 -0.000000007 24 6 0.000000411 -0.000000225 0.000000151 25 6 0.000000437 -0.000000213 0.000000087 26 6 0.000000744 -0.000000231 0.000000003 27 6 0.000000721 -0.000000331 0.000000142 28 6 0.000000486 -0.000000365 0.000000162 29 6 0.000000221 -0.000000258 0.000000139 30 6 0.000000216 -0.000000300 0.000000074 31 6 0.000000482 -0.000000420 0.000000234 32 1 -0.000000699 0.000000589 -0.000000260 33 1 0.000000158 0.000000513 -0.000000197 34 1 -0.000000090 -0.000000163 0.000000095 35 1 -0.000001003 -0.000000468 0.000000252 36 1 -0.000000297 0.000000119 -0.000000034 37 1 0.000000904 -0.000000119 0.000000029 38 1 0.000000907 -0.000000149 0.000000065 39 1 0.000000950 -0.000000304 0.000000126 40 1 0.000000008 -0.000000362 0.000000182 41 1 -0.000000014 -0.000000224 0.000000106 42 1 -0.000000346 0.000000517 -0.000000242 43 1 0.000000039 0.000000591 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001003 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000038 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 46 DE= 3.23D-11 DEPred=-8.74D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00072 0.00268 0.00533 0.00606 0.00877 Eigenvalues --- 0.01153 0.01391 0.01516 0.01589 0.01794 Eigenvalues --- 0.01822 0.01840 0.01978 0.02022 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02170 0.02189 0.02196 0.02200 0.02204 Eigenvalues --- 0.02231 0.02318 0.02340 0.02446 0.02475 Eigenvalues --- 0.02496 0.03429 0.04615 0.05293 0.05540 Eigenvalues --- 0.05755 0.06312 0.06429 0.07279 0.07598 Eigenvalues --- 0.08164 0.08274 0.09335 0.12635 0.14145 Eigenvalues --- 0.15411 0.15650 0.15883 0.15914 0.15980 Eigenvalues --- 0.15997 0.16008 0.16017 0.16061 0.16133 Eigenvalues --- 0.16379 0.16597 0.19601 0.21874 0.22062 Eigenvalues --- 0.22941 0.23241 0.23276 0.23614 0.23643 Eigenvalues --- 0.23999 0.24531 0.24843 0.24930 0.25009 Eigenvalues --- 0.25057 0.25240 0.25884 0.25956 0.26172 Eigenvalues --- 0.27496 0.31602 0.33148 0.33906 0.34417 Eigenvalues --- 0.34553 0.34906 0.35024 0.35264 0.35294 Eigenvalues --- 0.35313 0.35400 0.35477 0.35535 0.35774 Eigenvalues --- 0.36013 0.36068 0.36734 0.37281 0.40393 Eigenvalues --- 0.40755 0.41129 0.41689 0.42353 0.42449 Eigenvalues --- 0.43156 0.44011 0.44838 0.45457 0.45536 Eigenvalues --- 0.46070 0.46273 0.46655 0.47204 0.48516 Eigenvalues --- 0.48775 0.51176 0.51864 0.52275 0.53182 Eigenvalues --- 0.53784 0.54498 0.54750 0.56115 0.57726 Eigenvalues --- 0.60769 0.67611 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.49325810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33006 0.66994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53924 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 -0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 -0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 0.00000 2.12976 A32 2.06914 0.00000 -0.00000 0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 -0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 0.00000 2.13745 A40 2.06999 -0.00000 -0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 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-2.46583 D23 -1.23935 -0.00000 -0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 -0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 -0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 -0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 -0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 -0.00000 0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 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D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 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-0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.965656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083845 7.408592 1.301450 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705920 5.902439 5.080488 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790327 6.209163 1.518912 7 7 0 4.790073 8.214293 2.570608 8 7 0 4.681792 7.206341 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112506 9.178039 15.967689 11 6 0 4.855794 7.563840 1.423999 12 6 0 4.670872 6.022912 2.818364 13 6 0 4.425364 7.483151 4.851301 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389150 3.191948 17 6 0 0.638650 8.094489 2.203736 18 6 0 0.638883 9.495161 2.177024 19 6 0 1.427185 10.145333 3.095519 20 6 0 2.153028 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215252 6.443643 12.212626 27 6 0 0.857612 6.921033 13.464292 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622562 9.153156 12.534085 30 6 0 0.980675 8.665579 11.286987 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962245 8.086601 0.483650 33 1 0 4.574566 5.079711 3.334967 34 1 0 1.295445 6.306358 3.159608 35 1 0 -0.023160 10.010615 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460649 5.391823 12.104701 39 1 0 0.812985 6.251912 14.317342 40 1 0 0.390615 10.204672 12.668834 41 1 0 1.034858 9.330061 10.431270 42 1 0 4.729541 8.509727 5.044910 43 1 0 5.000980 6.799673 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825979 5.024288 5.449542 4.138074 4.679068 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350052 14.772621 11.586175 11.713421 11.598237 11 C 7.237122 4.943597 4.665111 4.555450 5.105846 12 C 5.580277 5.179620 4.879062 2.998792 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604393 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902541 7.084263 6.353099 6.278001 26 C 4.687197 11.030527 8.429302 7.306325 7.219093 27 C 6.065417 12.208963 9.442360 8.645343 8.545562 28 C 6.766601 12.375467 9.301523 9.129896 9.028253 29 C 6.313870 11.389231 8.105413 8.394263 8.303379 30 C 5.003751 10.120483 6.907151 7.009426 6.932585 31 C 8.190933 13.688711 10.543686 10.554300 10.444384 32 H 8.269702 5.156696 5.204179 5.567089 6.051173 33 H 5.038786 5.591035 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417099 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398593 11.097885 8.805079 7.151993 7.071877 39 H 6.757445 13.097925 10.465309 9.435296 9.331053 40 H 7.149425 11.715826 8.245322 9.025123 8.935047 41 H 4.950277 9.396657 5.974860 6.570534 6.508309 42 H 4.901823 6.196343 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961698 13.814761 19 C 5.412010 3.913242 4.400701 6.210331 12.999965 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272615 9.277847 8.369644 2.435455 5.388488 26 C 11.277928 10.434704 9.440928 3.712326 4.831187 27 C 12.596234 11.653717 10.710033 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139662 10.840686 10.125597 4.214260 3.511493 30 C 10.768599 9.523152 8.776187 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201357 35 H 6.133679 5.251468 5.824784 7.895462 14.509346 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870243 7.696732 3.344740 7.698454 38 H 11.127162 10.485720 9.398090 4.066488 5.633199 39 H 13.402272 12.556031 11.561413 5.818868 3.484595 40 H 12.634964 11.193346 10.588999 4.856647 3.491354 41 H 10.162366 8.782743 8.145455 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806894 7.218517 5.641424 4.738768 5.883235 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050331 7.007734 6.153478 7.062418 26 C 11.441279 10.018507 8.097808 7.286559 8.287246 27 C 12.703044 11.343869 9.339617 8.545738 9.479461 28 C 12.959989 11.785373 9.625551 8.829254 9.615488 29 C 11.995007 10.981005 8.733578 7.926248 8.588409 30 C 10.654057 9.608269 7.394733 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930564 2.194421 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415869 9.845805 8.110179 7.328410 8.435422 39 H 13.575852 12.131044 10.206428 9.435257 10.422350 40 H 12.383785 11.525601 9.208675 8.423842 8.950409 41 H 9.942335 9.061687 6.785475 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736555 8.337999 7.848753 6.698769 24 C 6.612693 7.740264 8.114284 7.460819 6.338333 25 C 7.918072 8.963330 9.218843 8.503293 7.447995 26 C 9.070630 10.160494 10.505107 9.842208 8.768886 27 C 10.293118 11.323651 11.579137 10.873453 9.851291 28 C 10.502777 11.427556 11.517003 10.733067 9.795340 29 C 9.532315 10.384466 10.362719 9.524619 8.637413 30 C 8.201823 9.107611 9.154041 8.336018 7.386556 31 C 11.862275 12.741439 12.770135 11.966729 11.077669 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368902 8.601698 9.281316 8.861148 7.728434 38 H 9.134990 10.296077 10.773647 10.186380 9.068256 39 H 11.194574 12.254180 12.567271 11.893918 10.855602 40 H 9.929289 10.678608 10.518703 9.629452 8.837176 41 H 7.500182 8.329222 8.265388 7.391335 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733573 34 H 3.892986 4.636605 6.310905 6.641691 8.012568 35 H 6.067218 7.165129 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538338 5.256497 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852368 11.528235 33 H 9.589480 10.945749 11.504647 10.809026 9.434465 34 H 9.054414 10.332281 10.679865 9.820277 8.468724 35 H 11.375060 12.404999 12.283319 11.103565 9.947074 36 H 6.241206 7.311720 7.303597 6.217306 4.921498 37 H 2.892100 4.220926 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245913 9.402222 9.547362 8.565572 7.282981 43 H 7.731378 8.995348 9.398642 8.628813 7.304433 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494646 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691906 7.331816 7.063748 10.222190 38 H 4.581907 12.432692 9.311398 8.993239 11.677565 39 H 2.669250 14.558621 11.667737 11.168292 13.399981 40 H 2.672855 13.185777 11.440793 10.317022 11.195640 41 H 4.600288 10.766880 8.997362 7.879578 9.036735 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118546 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381386 10.315771 8.934390 43 H 3.403370 6.086130 7.641356 9.793952 9.193227 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829264 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159325922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709663290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000047 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 0.000000003 -0.000000018 2 9 -0.000000482 -0.000000437 0.000000213 3 9 -0.000000702 0.000000193 -0.000000061 4 8 0.000000179 0.000000124 -0.000000054 5 1 0.000000197 -0.000000086 0.000000031 6 7 -0.000000222 0.000000552 -0.000000257 7 7 -0.000000531 0.000000533 -0.000000238 8 7 -0.000000242 0.000000533 -0.000000238 9 7 0.000000160 -0.000000033 -0.000000013 10 7 0.000000520 -0.000000500 0.000000208 11 6 -0.000000504 0.000000579 -0.000000249 12 6 -0.000000058 0.000000536 -0.000000228 13 6 -0.000000172 0.000000463 -0.000000214 14 6 -0.000000099 0.000000196 -0.000000066 15 6 -0.000000381 -0.000000019 -0.000000018 16 6 -0.000000293 -0.000000141 0.000000093 17 6 -0.000000531 -0.000000278 0.000000157 18 6 -0.000000824 -0.000000290 0.000000161 19 6 -0.000000894 -0.000000180 0.000000055 20 6 -0.000000677 -0.000000014 -0.000000007 21 6 -0.000000080 0.000000076 -0.000000045 22 6 0.000000171 0.000000018 -0.000000009 23 6 0.000000666 -0.000000128 0.000000025 24 6 0.000000425 -0.000000114 0.000000042 25 6 0.000000445 -0.000000193 0.000000101 26 6 0.000000722 -0.000000218 0.000000128 27 6 0.000000740 -0.000000238 0.000000130 28 6 0.000000480 -0.000000351 0.000000175 29 6 0.000000193 -0.000000358 0.000000195 30 6 0.000000177 -0.000000225 0.000000119 31 6 0.000000520 -0.000000450 0.000000129 32 1 -0.000000700 0.000000592 -0.000000259 33 1 0.000000181 0.000000502 -0.000000233 34 1 -0.000000087 -0.000000159 0.000000076 35 1 -0.000000991 -0.000000437 0.000000219 36 1 -0.000000293 0.000000080 -0.000000033 37 1 0.000000895 -0.000000146 0.000000059 38 1 0.000000939 -0.000000169 0.000000053 39 1 0.000000967 -0.000000296 0.000000109 40 1 0.000000002 -0.000000389 0.000000165 41 1 -0.000000029 -0.000000242 0.000000101 42 1 -0.000000363 0.000000524 -0.000000235 43 1 0.000000029 0.000000587 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000012 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 47 DE= -2.55D-11 DEPred=-1.97D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00073 0.00239 0.00535 0.00609 0.00891 Eigenvalues --- 0.01159 0.01392 0.01516 0.01587 0.01794 Eigenvalues --- 0.01822 0.01841 0.01985 0.02023 0.02058 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02170 0.02191 0.02196 0.02200 0.02205 Eigenvalues --- 0.02234 0.02319 0.02339 0.02447 0.02475 Eigenvalues --- 0.02496 0.03434 0.04626 0.05293 0.05541 Eigenvalues --- 0.05767 0.06300 0.06430 0.07288 0.07611 Eigenvalues --- 0.08164 0.08269 0.09338 0.12641 0.14149 Eigenvalues --- 0.15441 0.15654 0.15888 0.15917 0.15979 Eigenvalues --- 0.15996 0.16008 0.16016 0.16062 0.16129 Eigenvalues --- 0.16376 0.16614 0.19626 0.21891 0.22061 Eigenvalues --- 0.22945 0.23245 0.23295 0.23614 0.23649 Eigenvalues --- 0.23997 0.24531 0.24831 0.24923 0.25016 Eigenvalues --- 0.25066 0.25246 0.25885 0.25972 0.26163 Eigenvalues --- 0.27501 0.31587 0.33136 0.33950 0.34412 Eigenvalues --- 0.34569 0.34906 0.35050 0.35262 0.35297 Eigenvalues --- 0.35314 0.35400 0.35470 0.35535 0.35775 Eigenvalues --- 0.36016 0.36090 0.36700 0.37338 0.40401 Eigenvalues --- 0.40781 0.41112 0.41673 0.42353 0.42451 Eigenvalues --- 0.43146 0.44003 0.44839 0.45452 0.45512 Eigenvalues --- 0.46067 0.46263 0.46659 0.47199 0.48523 Eigenvalues --- 0.48776 0.51154 0.51859 0.52267 0.53154 Eigenvalues --- 0.53782 0.54442 0.54631 0.56108 0.57675 Eigenvalues --- 0.60701 0.67708 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.06088217D-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: 0.86799 0.13201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 0.00000 -0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 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0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 -0.00000 0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.601427D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083844 7.408596 1.301449 3 9 0 3.023844 10.139020 4.855566 4 8 0 2.705917 5.902439 5.080487 5 1 0 1.752996 5.744108 5.047657 6 7 0 4.790326 6.209161 1.518912 7 7 0 4.790075 8.214291 2.570609 8 7 0 4.681792 7.206339 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112506 9.178038 15.967690 11 6 0 4.855795 7.563838 1.423999 12 6 0 4.670870 6.022910 2.818364 13 6 0 4.425363 7.483148 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389152 3.191947 17 6 0 0.638651 8.094492 2.203735 18 6 0 0.638887 9.495164 2.177023 19 6 0 1.427189 10.145335 3.095518 20 6 0 2.153030 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215260 6.443645 12.212628 27 6 0 0.857620 6.921034 13.464294 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622554 9.153154 12.534084 30 6 0 0.980667 8.665578 11.286986 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962247 8.086599 0.483651 33 1 0 4.574562 5.079709 3.334967 34 1 0 1.295444 6.306360 3.159607 35 1 0 -0.023156 10.010619 1.482524 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460664 5.391826 12.104704 39 1 0 0.813000 6.251915 14.317345 40 1 0 0.390601 10.204669 12.668831 41 1 0 1.034845 9.330059 10.431268 42 1 0 4.729542 8.509725 5.044910 43 1 0 5.000978 6.799670 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165631 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222802 10 N 9.350052 14.772622 11.586175 11.713421 11.598237 11 C 7.237122 4.943597 4.665111 4.555450 5.105847 12 C 5.580276 5.179620 4.879062 2.998792 3.682590 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407889 1.344088 4.111137 4.165860 3.854084 18 C 7.147747 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524887 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030532 8.429301 7.306325 7.219094 27 C 6.065417 12.208967 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028253 29 C 6.313870 11.389230 8.105415 8.394263 8.303378 30 C 5.003751 10.120481 6.907153 7.009426 6.932583 31 C 8.190932 13.688712 10.543687 10.554300 10.444384 32 H 8.269702 5.156696 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417098 2.022427 35 H 8.148650 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298018 7.699152 5.220276 5.094003 38 H 4.398593 11.097891 8.805076 7.151993 7.071879 39 H 6.757445 13.097931 10.465308 9.435296 9.331055 40 H 7.149425 11.715823 8.245325 9.025123 8.935045 41 H 4.950277 9.396653 5.974863 6.570534 6.508306 42 H 4.901822 6.196343 2.366402 3.300646 4.063062 43 H 3.913199 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712186 13.826958 18 C 5.335295 4.362099 4.820891 6.961699 13.814762 19 C 5.412009 3.913242 4.400701 6.210332 12.999966 20 C 4.899346 3.272984 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838782 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277847 8.369643 2.435455 5.388488 26 C 11.277927 10.434702 9.440926 3.712325 4.831186 27 C 12.596233 11.653715 10.710031 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139663 10.840688 10.125599 4.214260 3.511493 30 C 10.768600 9.523154 8.776189 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862062 4.024867 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127159 10.485716 9.398086 4.066487 5.633199 39 H 13.402270 12.556028 11.561410 5.818867 3.484594 40 H 12.634966 11.193349 10.589002 4.856648 3.491354 41 H 10.162368 8.782747 8.145459 2.467475 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883236 24 C 8.974040 7.624606 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441278 10.018505 8.097806 7.286558 8.287247 27 C 12.703043 11.343867 9.339615 8.545738 9.479462 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995009 10.981006 8.733580 7.926249 8.588410 30 C 10.654058 9.608270 7.394735 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302394 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654529 7.955483 6.557266 5.689066 6.847423 38 H 11.415866 9.845801 8.110174 7.328408 8.435423 39 H 13.575850 12.131042 10.206424 9.435256 10.422351 40 H 12.383788 11.525603 9.208679 8.423843 8.950408 41 H 9.942338 9.061690 6.785479 5.939905 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509102 7.736557 8.338001 7.848755 6.698770 24 C 6.612694 7.740265 8.114286 7.460820 6.338334 25 C 7.918073 8.963332 9.218845 8.503295 7.447995 26 C 9.070632 10.160498 10.505110 9.842210 8.768887 27 C 10.293120 11.323654 11.579140 10.873455 9.851292 28 C 10.502778 11.427557 11.517005 10.733069 9.795340 29 C 9.532314 10.384466 10.362719 9.524619 8.637413 30 C 8.201822 9.107610 9.154041 8.336019 7.386556 31 C 11.862276 12.741440 12.770136 11.966731 11.077670 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905588 3.932127 2.699608 37 H 7.368903 8.601700 9.281318 8.861149 7.728434 38 H 9.134994 10.296082 10.773651 10.186383 9.068257 39 H 11.194578 12.254184 12.567275 11.893920 10.855603 40 H 9.929287 10.678606 10.518702 9.629452 8.837177 41 H 7.500179 8.329219 8.265386 7.391335 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310906 6.641692 8.012569 35 H 6.067219 7.165131 9.292814 9.036998 10.083748 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199336 4.841622 2.722701 2.742881 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954314 6.188698 5.904563 4.627129 3.408401 41 H 4.473337 3.765978 4.049544 2.664149 2.147983 42 H 2.697412 3.880048 6.081435 5.890116 7.081461 43 H 2.828947 3.538337 5.256496 5.446296 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422081 13.663952 13.865459 12.852369 11.528236 33 H 9.589478 10.945748 11.504646 10.809027 9.434466 34 H 9.054416 10.332283 10.679866 9.820276 8.468723 35 H 11.375065 12.405003 12.283321 11.103565 9.947073 36 H 6.241205 7.311719 7.303597 6.217307 4.921500 37 H 2.892101 4.220926 5.258384 5.288547 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245910 9.402219 9.547362 8.565575 7.282984 43 H 7.731374 8.995345 9.398642 8.628815 7.304436 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494648 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590162 10.691906 7.331815 7.063749 10.222192 38 H 4.581907 12.432689 9.311394 8.993243 11.677571 39 H 2.669250 14.558620 11.667735 11.168295 13.399986 40 H 2.672855 13.185780 11.440794 10.317019 11.195638 41 H 4.600288 10.766882 8.997364 7.879575 9.036733 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589293 2.240905 0.000000 39 H 8.311504 4.674708 2.460691 0.000000 40 H 6.547362 6.311437 4.962533 4.303520 0.000000 41 H 4.118548 4.774536 4.300161 4.962437 2.487305 42 H 2.700720 7.058686 8.381380 10.315767 8.934395 43 H 3.403371 6.086128 7.641349 9.793947 9.193232 41 42 43 41 H 0.000000 42 H 6.583053 0.000000 43 H 6.829269 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159101656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709438991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2062 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2333 1509. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000000007 -0.000000070 2 9 -0.000000468 -0.000000415 0.000000237 3 9 -0.000000722 0.000000168 -0.000000089 4 8 0.000000202 0.000000127 -0.000000063 5 1 0.000000176 -0.000000087 0.000000039 6 7 -0.000000216 0.000000561 -0.000000268 7 7 -0.000000543 0.000000526 -0.000000238 8 7 -0.000000238 0.000000540 -0.000000252 9 7 0.000000148 0.000000079 0.000000015 10 7 0.000000516 -0.000000493 0.000000223 11 6 -0.000000504 0.000000584 -0.000000250 12 6 -0.000000060 0.000000541 -0.000000212 13 6 -0.000000179 0.000000454 -0.000000231 14 6 -0.000000064 0.000000183 -0.000000132 15 6 -0.000000411 0.000000056 -0.000000050 16 6 -0.000000316 -0.000000150 0.000000072 17 6 -0.000000503 -0.000000236 0.000000163 18 6 -0.000000748 -0.000000139 0.000000249 19 6 -0.000000907 -0.000000570 0.000000059 20 6 -0.000000729 0.000000155 -0.000000074 21 6 -0.000000057 0.000000108 -0.000000119 22 6 0.000000157 -0.000000063 -0.000000001 23 6 0.000000658 -0.000000126 0.000000067 24 6 0.000000414 -0.000000196 0.000000101 25 6 0.000000448 -0.000000191 0.000000083 26 6 0.000000712 -0.000000231 0.000000165 27 6 0.000000726 -0.000000213 0.000000129 28 6 0.000000481 -0.000000357 0.000000176 29 6 0.000000198 -0.000000366 0.000000225 30 6 0.000000175 -0.000000195 0.000000126 31 6 0.000000525 -0.000000456 0.000000110 32 1 -0.000000702 0.000000585 -0.000000251 33 1 0.000000182 0.000000496 -0.000000230 34 1 -0.000000086 -0.000000165 0.000000079 35 1 -0.000000979 -0.000000469 0.000000245 36 1 -0.000000295 0.000000125 -0.000000018 37 1 0.000000889 -0.000000174 0.000000079 38 1 0.000000935 -0.000000191 0.000000039 39 1 0.000000959 -0.000000304 0.000000105 40 1 0.000000012 -0.000000380 0.000000162 41 1 -0.000000016 -0.000000228 0.000000080 42 1 -0.000000362 0.000000536 -0.000000229 43 1 0.000000034 0.000000578 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000979 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000038 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 48 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00073 0.00262 0.00537 0.00609 0.00875 Eigenvalues --- 0.01153 0.01391 0.01516 0.01589 0.01794 Eigenvalues --- 0.01821 0.01840 0.01982 0.02022 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02165 Eigenvalues --- 0.02170 0.02190 0.02196 0.02200 0.02205 Eigenvalues --- 0.02233 0.02319 0.02340 0.02447 0.02476 Eigenvalues --- 0.02497 0.03435 0.04615 0.05295 0.05542 Eigenvalues --- 0.05755 0.06307 0.06427 0.07276 0.07618 Eigenvalues --- 0.08164 0.08272 0.09338 0.12646 0.14203 Eigenvalues --- 0.15394 0.15622 0.15883 0.15917 0.15978 Eigenvalues --- 0.15996 0.16008 0.16017 0.16059 0.16132 Eigenvalues --- 0.16391 0.16582 0.19629 0.21851 0.22059 Eigenvalues --- 0.22931 0.23240 0.23259 0.23625 0.23646 Eigenvalues --- 0.23999 0.24533 0.24844 0.24929 0.25013 Eigenvalues --- 0.25067 0.25241 0.25883 0.25966 0.26163 Eigenvalues --- 0.27503 0.31636 0.33141 0.33900 0.34415 Eigenvalues --- 0.34543 0.34909 0.35022 0.35261 0.35297 Eigenvalues --- 0.35315 0.35401 0.35480 0.35537 0.35786 Eigenvalues --- 0.36021 0.36066 0.36735 0.37285 0.40417 Eigenvalues --- 0.40786 0.41085 0.41658 0.42346 0.42455 Eigenvalues --- 0.43166 0.44008 0.44840 0.45462 0.45531 Eigenvalues --- 0.46047 0.46247 0.46656 0.47171 0.48536 Eigenvalues --- 0.48866 0.51165 0.51951 0.52277 0.53142 Eigenvalues --- 0.53784 0.54494 0.54766 0.56111 0.57866 Eigenvalues --- 0.60729 0.67597 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.06485109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.32024589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 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A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00005 -0.00005 -2.96716 D80 0.17259 -0.00000 0.00000 -0.00005 -0.00005 0.17254 D81 0.19366 -0.00000 0.00000 -0.00006 -0.00006 0.19360 D82 -2.94983 -0.00000 0.00000 -0.00006 -0.00006 -2.94989 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.419681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190912 5.320773 7.767733 2 9 0 -0.083850 7.408566 1.301461 3 9 0 3.023827 10.139021 4.855563 4 8 0 2.705938 5.902438 5.080490 5 1 0 1.753019 5.744098 5.047658 6 7 0 4.790334 6.209177 1.518908 7 7 0 4.790065 8.214308 2.570604 8 7 0 4.681796 7.206355 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112504 9.178049 15.967685 11 6 0 4.855788 7.563855 1.423994 12 6 0 4.670885 6.022926 2.818361 13 6 0 4.425369 7.483163 4.851298 14 6 0 2.925410 7.294827 5.180926 15 6 0 2.069766 8.089608 4.135561 16 6 0 1.313788 7.389137 3.191954 17 6 0 0.638641 8.094470 2.203744 18 6 0 0.638864 9.495142 2.177030 19 6 0 1.427164 10.145320 3.095522 20 6 0 2.153015 9.479377 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210274 7.097096 7.635762 23 6 0 1.754875 5.480945 9.399412 24 6 0 1.646972 6.822426 9.771882 25 6 0 1.277030 7.306403 11.109502 26 6 0 1.215196 6.443633 12.212616 27 6 0 0.857556 6.921026 13.464281 28 6 0 0.557676 8.280376 13.629491 29 6 0 0.622615 9.153167 12.534092 30 6 0 0.980727 8.665588 11.286995 31 6 0 0.188211 8.776326 14.918939 32 1 0 4.962231 8.086617 0.483646 33 1 0 4.574589 5.079724 3.334965 34 1 0 1.295454 6.306345 3.159615 35 1 0 -0.023187 10.010590 1.482535 36 1 0 2.585217 8.898027 6.640209 37 1 0 1.578066 4.605295 10.009649 38 1 0 1.460546 5.391803 12.104685 39 1 0 0.812886 6.251898 14.317323 40 1 0 0.390711 10.204693 12.668847 41 1 0 1.034951 9.330076 10.431286 42 1 0 4.729539 8.509742 5.044906 43 1 0 5.000992 6.799691 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691221 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024290 5.449540 4.138074 4.679066 7 N 6.491400 5.100490 3.470614 3.998481 4.632643 8 N 5.317814 5.237395 3.644846 2.866386 3.636323 9 N 2.607648 7.746681 4.761308 4.199634 4.222803 10 N 9.350055 14.772611 11.586168 11.713423 11.598241 11 C 7.237126 4.943598 4.665107 4.555450 5.105843 12 C 5.580283 5.179622 4.879061 2.998793 3.682588 13 C 4.263135 5.739335 3.002985 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604392 2.376366 4.855657 4.825740 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883501 2.397035 2.669619 22 C 1.781323 6.744137 4.200558 2.863967 2.956005 23 C 1.696514 8.524872 6.629817 4.442439 4.359703 24 C 2.562703 8.665295 6.088162 4.896626 4.846889 25 C 3.993160 9.902530 7.084262 6.353100 6.278002 26 C 4.687198 11.030500 8.429310 7.306328 7.219088 27 C 6.065419 12.208937 9.442364 8.645345 8.545557 28 C 6.766603 12.375457 9.301519 9.129898 9.028256 29 C 6.313872 11.389237 8.105401 8.394264 8.303388 30 C 5.003753 10.120490 6.907140 7.009427 6.932594 31 C 8.190935 13.688700 10.543681 10.554301 10.444387 32 H 8.269705 5.156696 5.204175 5.567088 6.051169 33 H 5.038794 5.591038 5.505776 2.686181 3.366893 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148639 2.609022 4.547318 6.104942 5.836776 36 H 3.771409 6.151800 2.217522 3.379474 3.629881 37 H 2.431806 9.298002 7.699153 5.220276 5.094000 38 H 4.398595 11.097845 8.805095 7.151998 7.071866 39 H 6.757446 13.097889 10.465318 9.435298 9.331045 40 H 7.149428 11.715844 8.245303 9.025123 8.935061 41 H 4.950279 9.396681 5.974839 6.570534 6.508326 42 H 4.901830 6.196345 2.366401 3.300646 4.063062 43 H 3.913212 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544104 14.298453 13.535385 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453430 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422630 1.437373 4.685480 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363521 15 C 4.217153 3.140807 2.837848 4.670257 12.080819 16 C 4.034570 3.626497 3.383944 5.632830 12.978976 17 C 4.610843 4.169325 4.327232 6.712179 13.826947 18 C 5.335297 4.362100 4.820892 6.961691 13.814748 19 C 5.412009 3.913241 4.400701 6.210326 12.999953 20 C 4.899346 3.272982 3.448522 5.075146 12.145056 21 C 5.695333 4.538402 3.756134 2.378313 9.923888 22 C 6.697836 5.793039 4.849861 1.338656 8.896438 23 C 8.476241 7.957152 6.838789 2.308627 7.765172 24 C 8.852591 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388488 26 C 11.277941 10.434719 9.440946 3.712329 4.831186 27 C 12.596245 11.653729 10.710048 4.854144 3.507450 28 C 12.995055 11.841303 11.022353 5.056573 2.592703 29 C 12.139655 10.840673 10.125587 4.214256 3.511493 30 C 10.768592 9.523139 8.776176 2.830225 4.833904 31 C 14.398980 13.189932 12.404236 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330941 33 H 2.149482 3.233619 2.133258 6.617848 14.083704 34 H 3.862064 4.024868 3.517127 5.827881 13.201352 35 H 6.133681 5.251469 5.824786 7.895453 14.509331 36 H 6.190328 4.678729 4.164560 2.552755 9.713801 37 H 9.218665 8.870248 7.696738 3.344740 7.698461 38 H 11.127185 10.485749 9.398121 4.066496 5.633198 39 H 13.402288 12.556050 11.561435 5.818871 3.484594 40 H 12.634950 11.193322 10.588979 4.856641 3.491355 41 H 10.162351 8.782718 8.145432 2.467464 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966583 43 H 4.011318 3.242778 2.081802 4.627147 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573795 2.535532 1.567353 0.000000 16 C 3.962571 3.643652 3.527633 2.561685 1.397339 17 C 4.321330 4.574717 4.660745 3.838275 2.404175 18 C 4.698871 5.359550 5.053453 4.369562 2.803364 19 C 4.605804 5.252873 4.377106 3.836530 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581672 4.612146 2.510356 1.473170 2.442461 22 C 6.767766 5.515052 3.578957 2.564514 3.640911 23 C 8.806898 7.218524 5.641432 4.738769 5.883231 24 C 8.974043 7.624611 5.689306 4.788991 5.792462 25 C 10.328739 9.050336 7.007739 6.153478 7.062414 26 C 11.441292 10.018523 8.097829 7.286564 8.287240 27 C 12.703054 11.343882 9.339634 8.545742 9.479454 28 C 12.959989 11.785376 9.625553 8.829253 9.615483 29 C 11.994996 10.980999 8.733566 7.926244 8.588407 30 C 10.654046 9.608262 7.394720 6.553232 7.256774 31 C 14.330733 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180735 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155681 3.404454 3.747407 2.778408 2.175329 35 H 5.458419 6.302396 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681882 37 H 9.654533 7.955490 6.557274 5.689066 6.847417 38 H 11.415894 9.845832 8.110215 7.328421 8.435416 39 H 13.575868 12.131064 10.206453 9.435263 10.422342 40 H 12.383766 11.525586 9.208652 8.423834 8.950407 41 H 9.942315 9.061671 6.785446 5.939894 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371291 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165850 5.524374 4.314030 23 C 6.509092 7.736545 8.337988 7.848745 6.698765 24 C 6.612686 7.740255 8.114275 7.460812 6.338329 25 C 7.918065 8.963321 9.218833 8.503285 7.447990 26 C 9.070614 10.160472 10.505086 9.842195 8.768882 27 C 10.293103 11.323630 11.579116 10.873439 9.851285 28 C 10.502770 11.427546 11.516991 10.733057 9.795333 29 C 9.532317 10.384469 10.362718 9.524613 8.637406 30 C 8.201826 9.107615 9.154042 8.336015 7.386550 31 C 11.862268 12.741429 12.770123 11.966718 11.077661 32 H 4.597015 4.653195 4.852113 4.853541 4.740923 33 H 3.998332 5.085276 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841768 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905588 3.932128 2.699609 37 H 7.368893 8.601687 9.281304 8.861139 7.728429 38 H 9.134969 10.296047 10.773620 10.186366 9.068254 39 H 11.194554 12.254152 12.567244 11.893901 10.855596 40 H 9.929297 10.678619 10.518710 9.629450 8.837169 41 H 7.500194 8.329240 8.265401 7.391338 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534070 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020971 4.729142 3.021943 2.507408 1.401804 27 C 7.218283 5.986024 4.404790 3.777130 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469645 5.544523 4.959178 3.756523 2.422448 30 C 5.104792 4.159743 3.782092 2.477236 1.402385 31 C 8.791732 7.742947 6.616582 5.695429 4.225875 32 H 6.489012 7.726913 9.826879 9.942859 11.273787 33 H 4.648791 5.306282 6.699946 7.282983 8.733580 34 H 3.892985 4.636601 6.310897 6.641685 8.012563 35 H 6.067217 7.165123 9.292799 9.036984 10.083733 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230909 2.931942 38 H 6.199349 4.841631 2.722697 2.742883 2.165586 39 H 8.154913 6.878249 5.066316 4.656419 3.408449 40 H 6.954303 6.188693 5.904569 4.627129 3.408402 41 H 4.473323 3.765971 4.049550 2.664149 2.147983 42 H 2.697412 3.880052 6.081444 5.890123 7.081466 43 H 2.828948 3.538343 5.256510 5.446307 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422093 13.663962 13.865457 12.852356 11.528224 33 H 9.589497 10.945764 11.504652 10.809023 9.434460 34 H 9.054398 10.332267 10.679861 9.820282 8.468730 35 H 11.375034 12.404972 12.283304 11.103564 9.947075 36 H 6.241212 7.311724 7.303594 6.217296 4.921488 37 H 2.892097 4.220927 5.258391 5.288558 4.298186 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245937 9.402241 9.547363 8.565555 7.282963 43 H 7.731408 8.995372 9.398648 8.628800 7.304419 31 32 33 34 35 31 C 0.000000 32 H 15.219878 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066835 4.876006 3.505434 0.000000 35 H 13.494631 5.436345 6.991743 4.274674 0.000000 36 H 8.619619 6.649199 5.427860 4.527122 5.885844 37 H 6.590169 10.691909 7.331823 7.063739 10.222176 38 H 4.581906 12.432714 9.311425 8.993216 11.677531 39 H 2.669250 14.558636 11.667758 11.168272 13.399946 40 H 2.672855 13.185757 11.440782 10.317033 11.195649 41 H 4.600288 10.766859 8.997349 7.879594 9.036752 42 H 10.871581 4.586750 3.835744 4.494688 6.126291 43 H 10.777107 5.160475 2.783030 4.400328 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589309 2.240889 0.000000 39 H 8.311512 4.674704 2.460690 0.000000 40 H 6.547344 6.311450 4.962533 4.303520 0.000000 41 H 4.118526 4.774548 4.300162 4.962436 2.487304 42 H 2.700717 7.058694 8.381428 10.315800 8.934359 43 H 3.403368 6.086142 7.641406 9.793988 9.193200 41 42 43 41 H 0.000000 42 H 6.583009 0.000000 43 H 6.829230 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160430240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710767828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000049 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1919 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 931 565. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 0.000000049 -0.000000008 2 9 -0.000000519 -0.000000481 0.000000157 3 9 -0.000000731 0.000000167 -0.000000072 4 8 0.000000143 0.000000119 -0.000000072 5 1 0.000000254 -0.000000052 0.000000040 6 7 -0.000000208 0.000000542 -0.000000232 7 7 -0.000000523 0.000000583 -0.000000230 8 7 -0.000000256 0.000000512 -0.000000261 9 7 0.000000156 -0.000000187 0.000000082 10 7 0.000000510 -0.000000486 0.000000245 11 6 -0.000000516 0.000000554 -0.000000249 12 6 -0.000000069 0.000000509 -0.000000234 13 6 -0.000000139 0.000000487 -0.000000162 14 6 -0.000000179 0.000000058 -0.000000003 15 6 -0.000000295 0.000000004 0.000000073 16 6 -0.000000300 -0.000000216 0.000000073 17 6 -0.000000582 -0.000000390 0.000000132 18 6 -0.000000914 -0.000000390 0.000000035 19 6 -0.000000787 0.000000205 0.000000178 20 6 -0.000000565 -0.000000074 0.000000071 21 6 -0.000000112 0.000000078 0.000000089 22 6 0.000000208 0.000000041 -0.000000092 23 6 0.000000663 -0.000000036 0.000000018 24 6 0.000000411 -0.000000026 0.000000019 25 6 0.000000452 -0.000000169 0.000000059 26 6 0.000000752 -0.000000197 0.000000012 27 6 0.000000757 -0.000000291 0.000000134 28 6 0.000000482 -0.000000321 0.000000139 29 6 0.000000199 -0.000000347 0.000000110 30 6 0.000000184 -0.000000316 0.000000118 31 6 0.000000511 -0.000000444 0.000000158 32 1 -0.000000697 0.000000602 -0.000000272 33 1 0.000000174 0.000000521 -0.000000241 34 1 -0.000000088 -0.000000167 0.000000079 35 1 -0.000001045 -0.000000389 0.000000155 36 1 -0.000000291 0.000000039 -0.000000048 37 1 0.000000905 -0.000000101 0.000000028 38 1 0.000000950 -0.000000141 0.000000064 39 1 0.000000975 -0.000000302 0.000000130 40 1 -0.000000008 -0.000000403 0.000000174 41 1 -0.000000044 -0.000000269 0.000000140 42 1 -0.000000367 0.000000528 -0.000000249 43 1 0.000000016 0.000000595 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001045 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000042 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 49 DE= -1.50D-11 DEPred=-5.42D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00067 0.00240 0.00536 0.00610 0.00891 Eigenvalues --- 0.01149 0.01392 0.01520 0.01587 0.01793 Eigenvalues --- 0.01823 0.01843 0.01989 0.02025 0.02058 Eigenvalues --- 0.02062 0.02124 0.02129 0.02157 0.02165 Eigenvalues --- 0.02170 0.02191 0.02196 0.02200 0.02207 Eigenvalues --- 0.02238 0.02320 0.02339 0.02447 0.02474 Eigenvalues --- 0.02496 0.03437 0.04626 0.05291 0.05540 Eigenvalues --- 0.05781 0.06315 0.06434 0.07301 0.07581 Eigenvalues --- 0.08165 0.08269 0.09339 0.12641 0.14158 Eigenvalues --- 0.15408 0.15652 0.15886 0.15920 0.15978 Eigenvalues --- 0.15997 0.16007 0.16016 0.16059 0.16128 Eigenvalues --- 0.16388 0.16617 0.19602 0.21863 0.22056 Eigenvalues --- 0.22938 0.23247 0.23283 0.23626 0.23656 Eigenvalues --- 0.23998 0.24529 0.24842 0.24928 0.25012 Eigenvalues --- 0.25069 0.25248 0.25887 0.25977 0.26189 Eigenvalues --- 0.27520 0.31655 0.33138 0.33940 0.34411 Eigenvalues --- 0.34565 0.34902 0.35056 0.35266 0.35300 Eigenvalues --- 0.35313 0.35405 0.35480 0.35536 0.35791 Eigenvalues --- 0.36023 0.36083 0.36708 0.37330 0.40427 Eigenvalues --- 0.40739 0.41088 0.41682 0.42347 0.42446 Eigenvalues --- 0.43248 0.43994 0.44851 0.45469 0.45547 Eigenvalues --- 0.46056 0.46282 0.46675 0.47190 0.48531 Eigenvalues --- 0.48840 0.51103 0.51841 0.52268 0.53185 Eigenvalues --- 0.53835 0.54473 0.54695 0.56102 0.57716 Eigenvalues --- 0.60698 0.67679 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.99943318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31908 0.68092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59641 0.00000 0.00000 -0.00000 0.00000 2.59641 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 -0.00000 0.00000 1.94706 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D77 -3.10918 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 -0.00000 0.00000 0.01410 D79 -2.96716 0.00000 0.00004 0.00000 0.00004 -2.96712 D80 0.17254 0.00000 0.00004 0.00000 0.00004 0.17257 D81 0.19360 0.00000 0.00004 0.00000 0.00004 0.19364 D82 -2.94989 0.00000 0.00004 0.00000 0.00004 -2.94985 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11883 D87 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 -0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 -0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 -0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 -0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 -0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.245876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320774 7.767732 2 9 0 -0.083847 7.408587 1.301455 3 9 0 3.023840 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753004 5.744105 5.047658 6 7 0 4.790328 6.209166 1.518910 7 7 0 4.790071 8.214296 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891364 7.702491 8.786325 10 7 0 -0.112507 9.178042 15.967687 11 6 0 4.855792 7.563844 1.423997 12 6 0 4.670875 6.022915 2.818362 13 6 0 4.425366 7.483153 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191951 17 6 0 0.638647 8.094485 2.203739 18 6 0 0.638879 9.495157 2.177027 19 6 0 1.427181 10.145330 3.095521 20 6 0 2.153026 9.479381 4.039608 21 6 0 2.572278 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215239 6.443641 12.212624 27 6 0 0.857599 6.921032 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622573 9.153158 12.534086 30 6 0 0.980686 8.665581 11.286989 31 6 0 0.188208 8.776321 14.918941 32 1 0 4.962240 8.086605 0.483649 33 1 0 4.574572 5.079714 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023167 10.010610 1.482530 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460626 5.391819 12.104698 39 1 0 0.812962 6.251910 14.317338 40 1 0 0.390636 10.204677 12.668836 41 1 0 1.034879 9.330064 10.431273 42 1 0 4.729542 8.509730 5.044909 43 1 0 5.000984 6.799676 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492056 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449541 4.138074 4.679068 7 N 6.491398 5.100490 3.470615 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761308 4.199634 4.222802 10 N 9.350053 14.772616 11.586173 11.713422 11.598237 11 C 7.237124 4.943598 4.665108 4.555450 5.105846 12 C 5.580279 5.179621 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097575 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855657 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883501 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629817 4.442439 4.359704 24 C 2.562703 8.665302 6.088162 4.896625 4.846888 25 C 3.993160 9.902537 7.084263 6.353100 6.278001 26 C 4.687197 11.030520 8.429305 7.306326 7.219091 27 C 6.065418 12.208955 9.442361 8.645344 8.545560 28 C 6.766602 12.375462 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105411 8.394263 8.303380 30 C 5.003751 10.120482 6.907149 7.009426 6.932586 31 C 8.190933 13.688705 10.543685 10.554300 10.444384 32 H 8.269703 5.156696 5.204176 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686181 3.366894 34 H 4.796665 2.563223 4.533533 2.417098 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217522 3.379474 3.629879 37 H 2.431806 9.298011 7.699153 5.220277 5.094001 38 H 4.398594 11.097875 8.805083 7.151995 7.071874 39 H 6.757446 13.097915 10.465312 9.435297 9.331051 40 H 7.149426 11.715827 8.245318 9.025123 8.935049 41 H 4.950278 9.396660 5.974855 6.570534 6.508312 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913204 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140807 2.837848 4.670259 12.080822 16 C 4.034569 3.626498 3.383944 5.632833 12.978980 17 C 4.610842 4.169324 4.327232 6.712183 13.826952 18 C 5.335296 4.362099 4.820891 6.961695 13.814755 19 C 5.412009 3.913241 4.400700 6.210329 12.999960 20 C 4.899346 3.272982 3.448521 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476238 7.957149 6.838785 2.308627 7.765169 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712327 4.831186 27 C 12.596238 11.653720 10.710037 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592703 29 C 12.139661 10.840683 10.125596 4.214259 3.511493 30 C 10.768598 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201354 35 H 6.133680 5.251468 5.824785 7.895458 14.509339 36 H 6.190329 4.678730 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485727 9.398098 4.066490 5.633198 39 H 13.402277 12.556036 11.561419 5.818869 3.484594 40 H 12.634961 11.193340 10.588995 4.856646 3.491354 41 H 10.162363 8.782737 8.145450 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242778 2.081802 4.627143 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643651 3.527633 2.561685 1.397339 17 C 4.321329 4.574716 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007736 6.153478 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959989 11.785375 9.625552 8.829254 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654054 9.608268 7.394731 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155682 3.404454 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557270 5.689066 6.847420 38 H 11.415876 9.845812 8.110188 7.328413 8.435421 39 H 13.575856 12.131050 10.206434 9.435259 10.422347 40 H 12.383780 11.525598 9.208670 8.423840 8.950407 41 H 9.942330 9.061684 6.785469 5.939902 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371291 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218839 8.503290 7.447993 26 C 9.070625 10.160488 10.505101 9.842205 8.768885 27 C 10.293114 11.323644 11.579130 10.873449 9.851289 28 C 10.502774 11.427552 11.516999 10.733064 9.795337 29 C 9.532314 10.384465 10.362717 9.524616 8.637410 30 C 8.201822 9.107610 9.154039 8.336016 7.386554 31 C 11.862272 12.741435 12.770130 11.966725 11.077666 32 H 4.597016 4.653196 4.852113 4.853541 4.740924 33 H 3.998331 5.085275 6.027159 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841768 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368899 8.601695 9.281312 8.861145 7.728433 38 H 9.134985 10.296069 10.773640 10.186376 9.068256 39 H 11.194569 12.254172 12.567263 11.893913 10.855601 40 H 9.929288 10.678608 10.518702 9.629450 8.837174 41 H 7.500183 8.329224 8.265389 7.391334 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021944 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477236 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892986 4.636604 6.310902 6.641689 8.012566 35 H 6.067218 7.165127 9.292808 9.036992 10.083741 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538340 5.256501 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589485 10.945754 11.504649 10.809027 9.434465 34 H 9.054409 10.332276 10.679862 9.820276 8.468724 35 H 11.375053 12.404991 12.283313 11.103562 9.947071 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892100 4.220927 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245919 9.402227 9.547363 8.565569 7.282978 43 H 7.731387 8.995355 9.398645 8.628811 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876006 3.505433 0.000000 35 H 13.494639 5.436344 6.991742 4.274674 0.000000 36 H 8.619622 6.649200 5.427861 4.527121 5.885844 37 H 6.590164 10.691907 7.331819 7.063745 10.222186 38 H 4.581906 12.432697 9.311406 8.993233 11.677556 39 H 2.669250 14.558625 11.667744 11.168286 13.399971 40 H 2.672855 13.185772 11.440791 10.317022 11.195639 41 H 4.600288 10.766874 8.997360 7.879580 9.036736 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777106 5.160475 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674707 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774539 4.300161 4.962437 2.487304 42 H 2.700719 7.058689 8.381396 10.315779 8.934384 43 H 3.403370 6.086134 7.641369 9.793962 9.193223 41 42 43 41 H 0.000000 42 H 6.583039 0.000000 43 H 6.829257 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159755630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710093042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3188 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1933 1796. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 0.000000023 0.000000028 2 9 -0.000000507 -0.000000472 0.000000175 3 9 -0.000000700 0.000000195 -0.000000050 4 8 0.000000151 0.000000120 -0.000000054 5 1 0.000000233 -0.000000069 0.000000029 6 7 -0.000000215 0.000000555 -0.000000241 7 7 -0.000000528 0.000000567 -0.000000234 8 7 -0.000000248 0.000000524 -0.000000240 9 7 0.000000150 -0.000000151 0.000000057 10 7 0.000000519 -0.000000492 0.000000220 11 6 -0.000000508 0.000000548 -0.000000257 12 6 -0.000000062 0.000000517 -0.000000247 13 6 -0.000000159 0.000000486 -0.000000188 14 6 -0.000000133 0.000000120 -0.000000035 15 6 -0.000000316 -0.000000045 0.000000062 16 6 -0.000000295 -0.000000196 0.000000085 17 6 -0.000000566 -0.000000340 0.000000131 18 6 -0.000000893 -0.000000379 0.000000071 19 6 -0.000000845 0.000000146 0.000000106 20 6 -0.000000608 -0.000000081 0.000000051 21 6 -0.000000101 0.000000082 0.000000029 22 6 0.000000176 0.000000024 -0.000000024 23 6 0.000000665 -0.000000059 0.000000015 24 6 0.000000427 -0.000000061 0.000000005 25 6 0.000000450 -0.000000195 0.000000073 26 6 0.000000739 -0.000000206 0.000000014 27 6 0.000000758 -0.000000354 0.000000110 28 6 0.000000486 -0.000000343 0.000000132 29 6 0.000000216 -0.000000304 0.000000083 30 6 0.000000205 -0.000000303 0.000000096 31 6 0.000000481 -0.000000406 0.000000260 32 1 -0.000000699 0.000000600 -0.000000265 33 1 0.000000179 0.000000512 -0.000000235 34 1 -0.000000088 -0.000000166 0.000000075 35 1 -0.000001023 -0.000000405 0.000000183 36 1 -0.000000292 0.000000058 -0.000000044 37 1 0.000000910 -0.000000091 0.000000016 38 1 0.000000927 -0.000000135 0.000000068 39 1 0.000000962 -0.000000303 0.000000136 40 1 -0.000000003 -0.000000377 0.000000182 41 1 -0.000000033 -0.000000256 0.000000136 42 1 -0.000000366 0.000000524 -0.000000243 43 1 0.000000025 0.000000590 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001023 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000028 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 50 DE= -3.23D-11 DEPred=-1.25D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00063 0.00266 0.00535 0.00610 0.00887 Eigenvalues --- 0.01155 0.01392 0.01516 0.01589 0.01794 Eigenvalues --- 0.01819 0.01840 0.01983 0.02022 0.02058 Eigenvalues --- 0.02062 0.02124 0.02129 0.02158 0.02165 Eigenvalues --- 0.02170 0.02189 0.02196 0.02200 0.02205 Eigenvalues --- 0.02226 0.02319 0.02341 0.02447 0.02475 Eigenvalues --- 0.02497 0.03435 0.04615 0.05295 0.05542 Eigenvalues --- 0.05768 0.06313 0.06430 0.07296 0.07593 Eigenvalues --- 0.08164 0.08282 0.09341 0.12642 0.14147 Eigenvalues --- 0.15413 0.15636 0.15883 0.15917 0.15978 Eigenvalues --- 0.15997 0.16007 0.16017 0.16058 0.16134 Eigenvalues --- 0.16394 0.16600 0.19627 0.21844 0.22056 Eigenvalues --- 0.22943 0.23246 0.23286 0.23622 0.23647 Eigenvalues --- 0.23999 0.24533 0.24853 0.24935 0.25010 Eigenvalues --- 0.25069 0.25250 0.25885 0.25974 0.26200 Eigenvalues --- 0.27536 0.31684 0.33153 0.33920 0.34413 Eigenvalues --- 0.34556 0.34907 0.35047 0.35266 0.35297 Eigenvalues --- 0.35313 0.35402 0.35483 0.35536 0.35787 Eigenvalues --- 0.36024 0.36067 0.36749 0.37309 0.40366 Eigenvalues --- 0.40769 0.41107 0.41709 0.42343 0.42434 Eigenvalues --- 0.43165 0.44003 0.44857 0.45471 0.45593 Eigenvalues --- 0.46057 0.46253 0.46667 0.47179 0.48578 Eigenvalues --- 0.48760 0.51152 0.51851 0.52276 0.53169 Eigenvalues --- 0.53828 0.54497 0.54719 0.56098 0.57779 Eigenvalues --- 0.60710 0.67633 1.26189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.42651016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.30078877D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59641 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 -0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10057 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96712 0.00000 0.00000 -0.00000 -0.00000 -2.96713 D80 0.17257 -0.00000 0.00000 -0.00000 -0.00000 0.17257 D81 0.19364 -0.00000 0.00000 -0.00000 -0.00000 0.19364 D82 -2.94985 -0.00000 0.00000 -0.00000 -0.00000 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.011760D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083846 7.408585 1.301453 3 9 0 3.023837 10.139020 4.855565 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753004 5.744104 5.047657 6 7 0 4.790329 6.209166 1.518911 7 7 0 4.790071 8.214297 2.570607 8 7 0 4.681793 7.206345 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178042 15.967688 11 6 0 4.855793 7.563844 1.423998 12 6 0 4.670875 6.022916 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191950 17 6 0 0.638648 8.094484 2.203738 18 6 0 0.638878 9.495156 2.177025 19 6 0 1.427180 10.145330 3.095520 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215237 6.443641 12.212623 27 6 0 0.857597 6.921031 13.464289 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622576 9.153159 12.534087 30 6 0 0.980689 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574572 5.079715 3.334967 34 1 0 1.295448 6.306355 3.159610 35 1 0 -0.023167 10.010608 1.482528 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460622 5.391818 12.104696 39 1 0 0.812959 6.251908 14.317337 40 1 0 0.390641 10.204678 12.668837 41 1 0 1.034883 9.330065 10.431275 42 1 0 4.729540 8.509732 5.044909 43 1 0 5.000983 6.799678 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679067 7 N 6.491397 5.100489 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586173 11.713422 11.598239 11 C 7.237123 4.943597 4.665110 4.555450 5.105845 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442438 4.359705 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084262 6.353099 6.278002 26 C 4.687197 11.030520 8.429304 7.306326 7.219092 27 C 6.065418 12.208956 9.442360 8.645343 8.545560 28 C 6.766601 12.375465 9.301522 9.129897 9.028254 29 C 6.313870 11.389234 8.105410 8.394263 8.303382 30 C 5.003751 10.120485 6.907148 7.009426 6.932588 31 C 8.190933 13.688708 10.543684 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417098 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094001 38 H 4.398593 11.097874 8.805082 7.151994 7.071874 39 H 6.757445 13.097916 10.465311 9.435296 9.331051 40 H 7.149426 11.715832 8.245317 9.025123 8.935051 41 H 4.950278 9.396664 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913204 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626497 3.383943 5.632834 12.978982 17 C 4.610843 4.169324 4.327231 6.712184 13.826954 18 C 5.335296 4.362099 4.820891 6.961696 13.814758 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434708 9.440933 3.712326 4.831186 27 C 12.596237 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139660 10.840683 10.125594 4.214259 3.511493 30 C 10.768597 9.523149 8.776184 2.830228 4.833904 31 C 14.398979 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024867 3.517126 5.827884 13.201356 35 H 6.133680 5.251468 5.824785 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698456 38 H 11.127168 10.485727 9.398098 4.066490 5.633198 39 H 13.402276 12.556036 11.561418 5.818869 3.484595 40 H 12.634960 11.193340 10.588994 4.856646 3.491354 41 H 10.162362 8.782737 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806895 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624607 5.689302 4.788990 5.792465 25 C 10.328737 9.050332 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097814 7.286560 8.287244 27 C 12.703046 11.343872 9.339621 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995004 10.981003 8.733575 7.926247 8.588409 30 C 10.654054 9.608267 7.394730 6.553236 7.256776 31 C 14.330735 13.194678 10.999235 10.223307 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654530 7.955485 6.557269 5.689066 6.847420 38 H 11.415876 9.845811 8.110188 7.328412 8.435420 39 H 13.575856 12.131049 10.206434 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950408 41 H 9.942330 9.061683 6.785467 5.939901 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542734 5.742094 6.165854 5.524377 4.314032 23 C 6.509098 7.736553 8.337996 7.848751 6.698768 24 C 6.612691 7.740261 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218841 8.503291 7.447993 26 C 9.070625 10.160488 10.505102 9.842205 8.768885 27 C 10.293114 11.323645 11.579131 10.873449 9.851289 28 C 10.502775 11.427554 11.517000 10.733065 9.795338 29 C 9.532316 10.384467 10.362720 9.524618 8.637411 30 C 8.201824 9.107613 9.154042 8.336017 7.386554 31 C 11.862273 12.741437 12.770132 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027159 5.968574 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368899 8.601695 9.281313 8.861145 7.728432 38 H 9.134984 10.296069 10.773639 10.186376 9.068255 39 H 11.194569 12.254173 12.567264 11.893913 10.855601 40 H 9.929291 10.678611 10.518706 9.629452 8.837175 41 H 7.500185 8.329227 8.265392 7.391336 6.490450 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310902 6.641690 8.012567 35 H 6.067218 7.165128 9.292808 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828947 3.538339 5.256501 5.446300 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589484 10.945753 11.504648 10.809025 9.434463 34 H 9.054409 10.332277 10.679864 9.820278 8.468726 35 H 11.375054 12.404992 12.283316 11.103565 9.947075 36 H 6.241207 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402227 9.547362 8.565567 7.282976 43 H 7.731386 8.995354 9.398644 8.628809 7.304429 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494643 5.436345 6.991741 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331817 7.063745 10.222186 38 H 4.581906 12.432697 9.311404 8.993233 11.677556 39 H 2.669250 14.558625 11.667742 11.168287 13.399972 40 H 2.672855 13.185772 11.440789 10.317025 11.195643 41 H 4.600288 10.766875 8.997358 7.879583 9.036741 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589298 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381397 10.315779 8.934382 43 H 3.403369 6.086133 7.641369 9.793961 9.193220 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159764556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710101981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2673 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2857 2043. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000000006 -0.000000008 2 9 -0.000000499 -0.000000420 0.000000241 3 9 -0.000000679 0.000000181 -0.000000101 4 8 0.000000190 0.000000108 -0.000000070 5 1 0.000000179 -0.000000083 0.000000042 6 7 -0.000000269 0.000000564 -0.000000273 7 7 -0.000000510 0.000000536 -0.000000231 8 7 -0.000000216 0.000000528 -0.000000224 9 7 0.000000155 -0.000000044 -0.000000022 10 7 0.000000488 -0.000000506 0.000000164 11 6 -0.000000531 0.000000585 -0.000000255 12 6 -0.000000041 0.000000533 -0.000000229 13 6 -0.000000159 0.000000439 -0.000000230 14 6 -0.000000070 0.000000190 -0.000000050 15 6 -0.000000364 -0.000000025 0.000000003 16 6 -0.000000340 -0.000000137 0.000000059 17 6 -0.000000518 -0.000000269 0.000000143 18 6 -0.000000811 -0.000000302 0.000000195 19 6 -0.000000898 -0.000000196 0.000000019 20 6 -0.000000678 0.000000034 0.000000006 21 6 -0.000000076 0.000000082 -0.000000071 22 6 0.000000161 0.000000012 0.000000037 23 6 0.000000661 -0.000000108 0.000000032 24 6 0.000000440 -0.000000138 0.000000034 25 6 0.000000455 -0.000000204 0.000000091 26 6 0.000000768 -0.000000207 0.000000163 27 6 0.000000781 -0.000000227 0.000000133 28 6 0.000000486 -0.000000375 0.000000153 29 6 0.000000142 -0.000000367 0.000000183 30 6 0.000000134 -0.000000227 0.000000115 31 6 0.000000532 -0.000000435 0.000000186 32 1 -0.000000709 0.000000595 -0.000000260 33 1 0.000000183 0.000000492 -0.000000230 34 1 -0.000000091 -0.000000172 0.000000081 35 1 -0.000000997 -0.000000430 0.000000229 36 1 -0.000000291 0.000000092 -0.000000038 37 1 0.000000890 -0.000000141 0.000000053 38 1 0.000000969 -0.000000160 0.000000063 39 1 0.000000991 -0.000000284 0.000000110 40 1 -0.000000029 -0.000000392 0.000000160 41 1 -0.000000051 -0.000000243 0.000000092 42 1 -0.000000351 0.000000541 -0.000000227 43 1 0.000000024 0.000000583 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000066 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 51 Trust test= 0.00D+00 RLast= 5.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00029 0.00270 0.00553 0.00650 0.00923 Eigenvalues --- 0.01131 0.01395 0.01535 0.01597 0.01794 Eigenvalues --- 0.01823 0.01844 0.02004 0.02028 0.02058 Eigenvalues --- 0.02063 0.02124 0.02129 0.02149 0.02166 Eigenvalues --- 0.02170 0.02194 0.02196 0.02201 0.02215 Eigenvalues --- 0.02317 0.02320 0.02370 0.02461 0.02478 Eigenvalues --- 0.02497 0.03487 0.04634 0.05315 0.05541 Eigenvalues --- 0.05828 0.06345 0.06458 0.07347 0.07718 Eigenvalues --- 0.08166 0.08289 0.09348 0.12658 0.14161 Eigenvalues --- 0.15506 0.15753 0.15891 0.15919 0.15980 Eigenvalues --- 0.15997 0.16008 0.16018 0.16060 0.16153 Eigenvalues --- 0.16403 0.16825 0.19639 0.21952 0.22057 Eigenvalues --- 0.22953 0.23235 0.23339 0.23637 0.23655 Eigenvalues --- 0.24001 0.24552 0.24861 0.24928 0.25035 Eigenvalues --- 0.25087 0.25233 0.25887 0.26000 0.26262 Eigenvalues --- 0.27516 0.31718 0.33133 0.33987 0.34416 Eigenvalues --- 0.34581 0.34912 0.35086 0.35268 0.35301 Eigenvalues --- 0.35319 0.35402 0.35484 0.35541 0.35791 Eigenvalues --- 0.36028 0.36096 0.36776 0.37556 0.40496 Eigenvalues --- 0.40871 0.41105 0.41704 0.42344 0.42442 Eigenvalues --- 0.43254 0.43997 0.44861 0.45475 0.45642 Eigenvalues --- 0.46063 0.46263 0.46712 0.47194 0.48600 Eigenvalues --- 0.48806 0.51192 0.51903 0.52272 0.53161 Eigenvalues --- 0.53864 0.54500 0.54642 0.56094 0.57817 Eigenvalues --- 0.60698 0.67779 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.13777928D-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: -0.00166 1.00166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 -0.00000 0.00000 0.00000 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2.10388 A60 2.07340 0.00000 0.00000 -0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 0.00000 2.09631 A65 2.09189 0.00000 -0.00000 0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 -0.00000 0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 -0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 -0.00000 0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 -0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 0.00000 2.10270 A73 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 -0.00000 0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 -0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D4 3.11872 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0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 -0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 -0.00000 0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00000 0.00000 -2.96712 D80 0.17257 0.00000 0.00000 0.00000 0.00000 0.17257 D81 0.19364 0.00000 0.00000 -0.00000 0.00000 0.19364 D82 -2.94985 0.00000 0.00000 -0.00000 0.00000 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11883 D87 3.13654 -0.00000 -0.00000 0.00000 -0.00000 3.13654 D88 -0.00357 -0.00000 -0.00000 0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 -0.00000 0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 -0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 -0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 -0.00000 0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.402943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083847 7.408586 1.301453 3 9 0 3.023839 10.139020 4.855566 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753004 5.744105 5.047657 6 7 0 4.790328 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178041 15.967688 11 6 0 4.855793 7.563843 1.423997 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483153 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191950 17 6 0 0.638648 8.094485 2.203738 18 6 0 0.638879 9.495157 2.177026 19 6 0 1.427181 10.145330 3.095520 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215240 6.443641 12.212623 27 6 0 0.857600 6.921031 13.464289 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622573 9.153158 12.534086 30 6 0 0.980687 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574571 5.079714 3.334967 34 1 0 1.295447 6.306355 3.159610 35 1 0 -0.023167 10.010609 1.482529 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460626 5.391819 12.104697 39 1 0 0.812963 6.251909 14.317337 40 1 0 0.390636 10.204677 12.668836 41 1 0 1.034879 9.330064 10.431274 42 1 0 4.729541 8.509731 5.044909 43 1 0 5.000983 6.799677 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586173 11.713422 11.598238 11 C 7.237123 4.943598 4.665110 4.555450 5.105845 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442438 4.359704 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084262 6.353099 6.278001 26 C 4.687197 11.030520 8.429303 7.306326 7.219092 27 C 6.065418 12.208956 9.442360 8.645343 8.545560 28 C 6.766601 12.375464 9.301522 9.129897 9.028254 29 C 6.313870 11.389232 8.105410 8.394263 8.303381 30 C 5.003751 10.120483 6.907148 7.009426 6.932587 31 C 8.190933 13.688707 10.543685 10.554300 10.444385 32 H 8.269703 5.156697 5.204178 5.567089 6.051172 33 H 5.038788 5.591036 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398593 11.097875 8.805082 7.151994 7.071874 39 H 6.757445 13.097916 10.465311 9.435296 9.331051 40 H 7.149426 11.715829 8.245318 9.025123 8.935050 41 H 4.950278 9.396661 5.974855 6.570534 6.508313 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632833 12.978981 17 C 4.610843 4.169325 4.327232 6.712183 13.826953 18 C 5.335297 4.362100 4.820891 6.961696 13.814757 19 C 5.412010 3.913242 4.400701 6.210329 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862064 4.024868 3.517127 5.827884 13.201355 35 H 6.133680 5.251468 5.824785 7.895459 14.509342 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696734 3.344740 7.698455 38 H 11.127167 10.485726 9.398097 4.066489 5.633198 39 H 13.402276 12.556035 11.561418 5.818869 3.484595 40 H 12.634961 11.193341 10.588995 4.856646 3.491354 41 H 10.162363 8.782738 8.145450 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806895 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703046 11.343872 9.339621 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654054 9.608267 7.394731 6.553236 7.256775 31 C 14.330735 13.194678 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415875 9.845811 8.110187 7.328412 8.435420 39 H 13.575856 12.131049 10.206433 9.435258 10.422347 40 H 12.383781 11.525598 9.208670 8.423840 8.950408 41 H 9.942331 9.061684 6.785469 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070625 10.160488 10.505102 9.842205 8.768885 27 C 10.293114 11.323645 11.579131 10.873449 9.851289 28 C 10.502775 11.427553 11.517000 10.733064 9.795338 29 C 9.532315 10.384466 10.362718 9.524617 8.637411 30 C 8.201823 9.107611 9.154040 8.336017 7.386554 31 C 11.862273 12.741436 12.770131 11.966726 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368899 8.601695 9.281312 8.861145 7.728432 38 H 9.134985 10.296069 10.773640 10.186376 9.068255 39 H 11.194569 12.254173 12.567264 11.893913 10.855601 40 H 9.929290 10.678609 10.518704 9.629451 8.837174 41 H 7.500184 8.329225 8.265390 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012566 35 H 6.067218 7.165128 9.292808 9.036992 10.083742 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528233 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054409 10.332277 10.679863 9.820277 8.468725 35 H 11.375054 12.404992 12.283315 11.103564 9.947073 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402227 9.547363 8.565568 7.282978 43 H 7.731385 8.995354 9.398644 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494641 5.436346 6.991742 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331818 7.063745 10.222186 38 H 4.581907 12.432697 9.311404 8.993233 11.677557 39 H 2.669250 14.558625 11.667742 11.168287 13.399972 40 H 2.672855 13.185773 11.440790 10.317024 11.195641 41 H 4.600288 10.766875 8.997359 7.879581 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381396 10.315778 8.934384 43 H 3.403370 6.086133 7.641367 9.793961 9.193222 41 42 43 41 H 0.000000 42 H 6.583039 0.000000 43 H 6.829257 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159766656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710104077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 0.000000007 0.000000047 2 9 -0.000000493 -0.000000467 0.000000177 3 9 -0.000000723 0.000000200 -0.000000067 4 8 0.000000151 0.000000104 -0.000000041 5 1 0.000000229 -0.000000076 0.000000026 6 7 -0.000000218 0.000000541 -0.000000211 7 7 -0.000000540 0.000000575 -0.000000255 8 7 -0.000000238 0.000000505 -0.000000216 9 7 0.000000149 -0.000000203 0.000000018 10 7 0.000000533 -0.000000490 0.000000221 11 6 -0.000000503 0.000000564 -0.000000248 12 6 -0.000000050 0.000000509 -0.000000272 13 6 -0.000000169 0.000000494 -0.000000188 14 6 -0.000000143 0.000000182 -0.000000016 15 6 -0.000000354 -0.000000069 0.000000013 16 6 -0.000000260 -0.000000122 0.000000125 17 6 -0.000000565 -0.000000381 0.000000144 18 6 -0.000000916 -0.000000474 0.000000035 19 6 -0.000000847 0.000000315 0.000000105 20 6 -0.000000581 -0.000000207 0.000000108 21 6 -0.000000108 0.000000050 0.000000018 22 6 0.000000185 0.000000103 -0.000000022 23 6 0.000000668 -0.000000065 0.000000007 24 6 0.000000427 -0.000000048 0.000000013 25 6 0.000000442 -0.000000199 0.000000095 26 6 0.000000699 -0.000000190 -0.000000005 27 6 0.000000734 -0.000000384 0.000000089 28 6 0.000000485 -0.000000331 0.000000138 29 6 0.000000255 -0.000000290 0.000000073 30 6 0.000000236 -0.000000315 0.000000112 31 6 0.000000476 -0.000000413 0.000000248 32 1 -0.000000700 0.000000601 -0.000000267 33 1 0.000000185 0.000000517 -0.000000237 34 1 -0.000000086 -0.000000157 0.000000068 35 1 -0.000001021 -0.000000387 0.000000180 36 1 -0.000000291 0.000000044 -0.000000050 37 1 0.000000910 -0.000000091 0.000000015 38 1 0.000000900 -0.000000137 0.000000075 39 1 0.000000938 -0.000000302 0.000000135 40 1 0.000000020 -0.000000376 0.000000193 41 1 -0.000000013 -0.000000247 0.000000148 42 1 -0.000000360 0.000000518 -0.000000243 43 1 0.000000027 0.000000593 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000053 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 52 DE= 6.37D-12 DEPred=-2.40D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 4.73D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00045 0.00323 0.00527 0.00600 0.00863 Eigenvalues --- 0.01152 0.01390 0.01512 0.01586 0.01798 Eigenvalues --- 0.01830 0.01843 0.01960 0.02021 0.02058 Eigenvalues --- 0.02062 0.02124 0.02129 0.02161 0.02166 Eigenvalues --- 0.02172 0.02187 0.02196 0.02200 0.02208 Eigenvalues --- 0.02284 0.02323 0.02349 0.02449 0.02476 Eigenvalues --- 0.02497 0.03423 0.04598 0.05301 0.05545 Eigenvalues --- 0.05742 0.06306 0.06416 0.07287 0.07551 Eigenvalues --- 0.08164 0.08275 0.09343 0.12616 0.14076 Eigenvalues --- 0.15319 0.15559 0.15878 0.15906 0.15980 Eigenvalues --- 0.15998 0.16008 0.16019 0.16056 0.16127 Eigenvalues --- 0.16402 0.16553 0.19570 0.21771 0.22054 Eigenvalues --- 0.22949 0.23239 0.23265 0.23616 0.23649 Eigenvalues --- 0.24006 0.24534 0.24882 0.24947 0.25011 Eigenvalues --- 0.25065 0.25254 0.25889 0.25973 0.26242 Eigenvalues --- 0.27545 0.31685 0.33203 0.33914 0.34415 Eigenvalues --- 0.34562 0.34903 0.35031 0.35266 0.35293 Eigenvalues --- 0.35313 0.35403 0.35488 0.35535 0.35780 Eigenvalues --- 0.36028 0.36056 0.36740 0.37239 0.40305 Eigenvalues --- 0.40756 0.41111 0.41737 0.42327 0.42420 Eigenvalues --- 0.43123 0.44021 0.44872 0.45460 0.45549 Eigenvalues --- 0.46054 0.46245 0.46633 0.47151 0.48553 Eigenvalues --- 0.48658 0.51147 0.51829 0.52282 0.53191 Eigenvalues --- 0.53830 0.54513 0.54805 0.56094 0.57837 Eigenvalues --- 0.60705 0.67589 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.43292073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58357 0.41643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 -0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 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-0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.946048D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190912 5.320773 7.767733 2 9 0 -0.083863 7.408587 1.301475 3 9 0 3.023852 10.139017 4.855564 4 8 0 2.705935 5.902436 5.080489 5 1 0 1.753015 5.744102 5.047661 6 7 0 4.790320 6.209169 1.518901 7 7 0 4.790067 8.214298 2.570600 8 7 0 4.681796 7.206345 3.464331 9 7 0 1.891374 7.702490 8.786326 10 7 0 -0.112527 9.178046 15.967678 11 6 0 4.855782 7.563847 1.423989 12 6 0 4.670875 6.022917 2.818353 13 6 0 4.425375 7.483151 4.851294 14 6 0 2.925416 7.294823 5.180927 15 6 0 2.069773 8.089611 4.135565 16 6 0 1.313786 7.389146 3.191962 17 6 0 0.638639 8.094485 2.203755 18 6 0 0.638871 9.495157 2.177043 19 6 0 1.427181 10.145329 3.095531 20 6 0 2.153031 9.479379 4.039613 21 6 0 2.572292 7.821415 6.510676 22 6 0 2.210282 7.097095 7.635762 23 6 0 1.754874 5.480947 9.399412 24 6 0 1.646977 6.822428 9.771882 25 6 0 1.277032 7.306405 11.109501 26 6 0 1.215232 6.443642 12.212621 27 6 0 0.857586 6.921033 13.464285 28 6 0 0.557667 8.280376 13.629487 29 6 0 0.622573 9.153161 12.534081 30 6 0 0.980691 8.665582 11.286986 31 6 0 0.188194 8.776324 14.918934 32 1 0 4.962224 8.086610 0.483641 33 1 0 4.574575 5.079714 3.334956 34 1 0 1.295443 6.306354 3.159622 35 1 0 -0.023179 10.010610 1.482551 36 1 0 2.585235 8.898024 6.640210 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460615 5.391818 12.104696 39 1 0 0.812943 6.251911 14.317333 40 1 0 0.390638 10.204680 12.668830 41 1 0 1.034890 9.330066 10.431271 42 1 0 4.729552 8.509728 5.044903 43 1 0 5.000996 6.799674 5.480919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165616 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787428 4.492052 4.578996 0.966543 0.000000 6 N 6.825985 5.024294 5.449535 4.138074 4.679065 7 N 6.491400 5.100494 3.470608 3.998481 4.632643 8 N 5.317815 5.237399 3.644842 2.866386 3.636323 9 N 2.607648 7.746672 4.761308 4.199634 4.222800 10 N 9.350053 14.772587 11.586174 11.713421 11.598233 11 C 7.237127 4.943602 4.665102 4.555449 5.105843 12 C 5.580285 5.179626 4.879057 2.998793 3.682588 13 C 4.263135 5.739337 3.002983 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536468 16 C 5.097568 2.351114 3.640562 2.777575 2.518474 17 C 6.407877 1.344088 4.111137 4.165860 3.854080 18 C 7.147736 2.375444 3.643785 5.060672 4.853058 19 C 6.759372 3.604393 2.376366 4.855658 4.825742 20 C 5.585187 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861856 2.883501 2.397035 2.669618 22 C 1.781323 6.744132 4.200558 2.863967 2.956003 23 C 1.696514 8.524865 6.629817 4.442439 4.359701 24 C 2.562703 8.665286 6.088162 4.896626 4.846885 25 C 3.993159 9.902517 7.084263 6.353100 6.277998 26 C 4.687197 11.030497 8.429305 7.306327 7.219088 27 C 6.065418 12.208930 9.442362 8.645344 8.545556 28 C 6.766601 12.375437 9.301523 9.129897 9.028249 29 C 6.313870 11.389206 8.105410 8.394262 8.303377 30 C 5.003751 10.120461 6.907148 7.009425 6.932583 31 C 8.190933 13.688678 10.543685 10.554300 10.444380 32 H 8.269705 5.156700 5.204169 5.567088 6.051169 33 H 5.038797 5.591041 5.505773 2.686182 3.366893 34 H 4.796658 2.563223 4.533533 2.417099 2.022422 35 H 8.148637 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151796 2.217523 3.379474 3.629880 37 H 2.431806 9.297994 7.699153 5.220277 5.093998 38 H 4.398594 11.097853 8.805085 7.151995 7.071871 39 H 6.757446 13.097889 10.465313 9.435297 9.331047 40 H 7.149425 11.715803 8.245317 9.025122 8.935046 41 H 4.950277 9.396641 5.974853 6.570533 6.508310 42 H 4.901829 6.196348 2.366399 3.300646 4.063062 43 H 3.913213 6.610168 3.930824 2.496534 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029614 0.000000 10 N 15.544109 14.298459 13.535392 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453434 12 C 1.318156 2.208561 1.348298 6.794357 14.343658 13 C 3.586232 2.422630 1.437373 4.685482 12.125973 14 C 4.250523 3.337089 2.457519 3.772842 11.363522 15 C 4.217152 3.140806 2.837847 4.670253 12.080812 16 C 4.034571 3.626499 3.383946 5.632823 12.978963 17 C 4.610845 4.169327 4.327235 6.712171 13.826928 18 C 5.335296 4.362100 4.820893 6.961684 13.814731 19 C 5.412007 3.913239 4.400700 6.210321 12.999943 20 C 4.899342 3.272978 3.448519 5.075143 12.145052 21 C 5.695332 4.538401 3.756134 2.378313 9.923890 22 C 6.697836 5.793039 4.849862 1.338656 8.896439 23 C 8.476243 7.957152 6.838791 2.308627 7.765169 24 C 8.852592 7.979647 7.010187 1.343711 6.858038 25 C 10.272620 9.277850 8.369651 2.435455 5.388488 26 C 11.277938 10.434713 9.440941 3.712327 4.831187 27 C 12.596244 11.653725 10.710045 4.854142 3.507450 28 C 12.995058 11.841307 11.022358 5.056574 2.592704 29 C 12.139662 10.840684 10.125599 4.214258 3.511493 30 C 10.768599 9.523149 8.776188 2.830228 4.833904 31 C 14.398984 13.189938 12.404243 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860713 16.330945 33 H 2.149482 3.233619 2.133258 6.617851 14.083711 34 H 3.862068 4.024871 3.517131 5.827875 13.201337 35 H 6.133681 5.251469 5.824787 7.895445 14.509309 36 H 6.190327 4.678727 4.164560 2.552755 9.713805 37 H 9.218667 8.870249 7.696741 3.344740 7.698456 38 H 11.127177 10.485734 9.398108 4.066490 5.633198 39 H 13.402284 12.556042 11.561428 5.818869 3.484595 40 H 12.634961 11.193339 10.588997 4.856646 3.491354 41 H 10.162361 8.782735 8.145451 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764990 11.966595 43 H 4.011318 3.242778 2.081802 4.627152 11.907010 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232407 3.200957 1.547256 0.000000 15 C 3.923126 3.573794 2.535532 1.567353 0.000000 16 C 3.962573 3.643654 3.527635 2.561685 1.397339 17 C 4.321331 4.574718 4.660747 3.838276 2.404175 18 C 4.698870 5.359551 5.053454 4.369562 2.803364 19 C 4.605802 5.252872 4.377107 3.836531 2.391772 20 C 4.220855 4.447263 3.131660 2.582917 1.395562 21 C 5.581671 4.612147 2.510356 1.473170 2.442459 22 C 6.767766 5.515053 3.578958 2.564514 3.640908 23 C 8.806899 7.218526 5.641433 4.738769 5.883228 24 C 8.974043 7.624614 5.689309 4.788990 5.792458 25 C 10.328740 9.050339 7.007742 6.153478 7.062409 26 C 11.441287 10.018520 8.097823 7.286561 8.287237 27 C 12.703051 11.343881 9.339631 8.545739 9.479451 28 C 12.959991 11.785381 9.625560 8.829253 9.615477 29 C 11.995004 10.981008 8.733582 7.926246 8.588399 30 C 10.654053 9.608271 7.394736 6.553235 7.256766 31 C 14.330737 13.194686 10.999244 10.223307 10.967815 32 H 1.081141 3.129632 4.441707 5.180734 4.658630 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155685 3.404459 3.747409 2.778409 2.175329 35 H 5.458419 6.302397 6.125856 5.454145 3.887051 36 H 5.843319 5.217540 2.930563 2.194421 2.681880 37 H 9.654535 7.955494 6.557277 5.689066 6.847414 38 H 11.415882 9.845822 8.110198 7.328414 8.435414 39 H 13.575862 12.131060 10.206445 9.435260 10.422339 40 H 12.383778 11.525600 9.208675 8.423839 8.950398 41 H 9.942327 9.061685 6.785471 5.939900 6.499663 42 H 3.744549 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575551 4.728970 5.031889 4.286616 3.005125 22 C 4.542726 5.742086 6.165846 5.524372 4.314029 23 C 6.509088 7.736539 8.337983 7.848743 6.698763 24 C 6.612680 7.740246 8.114267 7.460807 6.338326 25 C 7.918057 8.963310 9.218822 8.503279 7.447986 26 C 9.070611 10.160470 10.505083 9.842192 8.768878 27 C 10.293098 11.323624 11.579110 10.873435 9.851282 28 C 10.502758 11.427531 11.516977 10.733049 9.795329 29 C 9.532299 10.384445 10.362696 9.524601 8.637402 30 C 8.201808 9.107592 9.154021 8.336002 7.386545 31 C 11.862255 12.741412 12.770107 11.966709 11.077658 32 H 4.597016 4.653197 4.852112 4.853537 4.740919 33 H 3.998334 5.085278 6.027160 5.968574 5.071239 34 H 1.083430 2.131310 3.400737 3.841770 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972872 4.910911 4.905585 3.932125 2.699607 37 H 7.368888 8.601681 9.281299 8.861136 7.728427 38 H 9.134972 10.296052 10.773623 10.186366 9.068250 39 H 11.194554 12.254151 12.567243 11.893899 10.855594 40 H 9.929273 10.678587 10.518681 9.629434 8.837164 41 H 7.500170 8.329207 8.265372 7.391321 6.490441 42 H 4.044324 4.998012 5.092088 4.169041 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328982 5.211875 4.265363 2.795789 29 C 6.469649 5.544524 4.959174 3.756523 2.422447 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489011 7.726912 9.826879 9.942858 11.273786 33 H 4.648791 5.306284 6.699950 7.282987 8.733584 34 H 3.892983 4.636597 6.310892 6.641678 8.012553 35 H 6.067214 7.165119 9.292793 9.036975 10.083721 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722700 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473331 3.765975 4.049546 2.664149 2.147983 42 H 2.697413 3.880052 6.081444 5.890125 7.081470 43 H 2.828950 3.538347 5.256513 5.446312 6.767984 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422088 13.663958 13.865458 12.852362 11.528229 33 H 9.589496 10.945765 11.504658 10.809033 9.434470 34 H 9.054396 10.332262 10.679848 9.820262 8.468711 35 H 11.375031 12.404966 12.283287 11.103537 9.947049 36 H 6.241207 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220926 5.258386 5.288550 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245929 9.402237 9.547372 8.565575 7.282983 43 H 7.731402 8.995371 9.398660 8.628823 7.304442 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926477 4.161934 0.000000 34 H 12.066821 4.876009 3.505438 0.000000 35 H 13.494611 5.436345 6.991744 4.274674 0.000000 36 H 8.619622 6.649196 5.427860 4.527119 5.885840 37 H 6.590164 10.691910 7.331828 7.063734 10.222170 38 H 4.581906 12.432703 9.311418 8.993220 11.677536 39 H 2.669250 14.558629 11.667756 11.168271 13.399945 40 H 2.672855 13.185767 11.440796 10.317008 11.195613 41 H 4.600288 10.766869 8.997363 7.879568 9.036716 42 H 10.871591 4.586750 3.835744 4.494691 6.126292 43 H 10.777121 5.160475 2.783030 4.400330 7.179095 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589299 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118540 4.774539 4.300161 4.962437 2.487304 42 H 2.700717 7.058696 8.381407 10.315790 8.934389 43 H 3.403371 6.086146 7.641386 9.793980 9.193233 41 42 43 41 H 0.000000 42 H 6.583041 0.000000 43 H 6.829265 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410376 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7162611506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6712948871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000000006 -0.000000030 2 9 -0.000000457 -0.000000422 0.000000227 3 9 -0.000000763 0.000000160 -0.000000094 4 8 0.000000195 0.000000077 -0.000000055 5 1 0.000000198 -0.000000077 0.000000033 6 7 -0.000000204 0.000000550 -0.000000251 7 7 -0.000000541 0.000000573 -0.000000249 8 7 -0.000000222 0.000000513 -0.000000258 9 7 0.000000179 -0.000000015 0.000000009 10 7 0.000000528 -0.000000497 0.000000233 11 6 -0.000000489 0.000000558 -0.000000222 12 6 -0.000000094 0.000000528 -0.000000248 13 6 -0.000000170 0.000000461 -0.000000239 14 6 -0.000000120 0.000000233 -0.000000082 15 6 -0.000000396 -0.000000018 -0.000000011 16 6 -0.000000301 -0.000000143 0.000000072 17 6 -0.000000539 -0.000000260 0.000000140 18 6 -0.000000807 -0.000000274 0.000000183 19 6 -0.000000895 -0.000000292 0.000000073 20 6 -0.000000641 0.000000091 0.000000001 21 6 -0.000000079 0.000000070 -0.000000061 22 6 0.000000126 0.000000011 -0.000000015 23 6 0.000000649 -0.000000125 0.000000025 24 6 0.000000409 -0.000000120 0.000000078 25 6 0.000000445 -0.000000192 0.000000085 26 6 0.000000721 -0.000000219 0.000000121 27 6 0.000000733 -0.000000229 0.000000142 28 6 0.000000486 -0.000000353 0.000000179 29 6 0.000000193 -0.000000355 0.000000199 30 6 0.000000169 -0.000000228 0.000000126 31 6 0.000000516 -0.000000454 0.000000099 32 1 -0.000000691 0.000000587 -0.000000249 33 1 0.000000184 0.000000504 -0.000000231 34 1 -0.000000083 -0.000000161 0.000000074 35 1 -0.000000975 -0.000000444 0.000000223 36 1 -0.000000288 0.000000106 -0.000000029 37 1 0.000000906 -0.000000159 0.000000074 38 1 0.000000950 -0.000000181 0.000000051 39 1 0.000000977 -0.000000298 0.000000110 40 1 0.000000005 -0.000000388 0.000000166 41 1 -0.000000028 -0.000000234 0.000000093 42 1 -0.000000367 0.000000540 -0.000000234 43 1 0.000000030 0.000000585 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000977 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 Trust test= 0.00D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00075 0.00200 0.00529 0.00605 0.00888 Eigenvalues --- 0.01164 0.01385 0.01499 0.01581 0.01796 Eigenvalues --- 0.01823 0.01852 0.01987 0.02028 0.02058 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02167 Eigenvalues --- 0.02171 0.02184 0.02196 0.02200 0.02209 Eigenvalues --- 0.02242 0.02321 0.02335 0.02447 0.02473 Eigenvalues --- 0.02496 0.03439 0.04626 0.05291 0.05538 Eigenvalues --- 0.05760 0.06262 0.06419 0.07291 0.07579 Eigenvalues --- 0.08163 0.08259 0.09346 0.12640 0.14118 Eigenvalues --- 0.15280 0.15577 0.15898 0.15915 0.15979 Eigenvalues --- 0.15995 0.16005 0.16013 0.16056 0.16108 Eigenvalues --- 0.16384 0.16596 0.19505 0.21828 0.22053 Eigenvalues --- 0.22948 0.23260 0.23304 0.23595 0.23660 Eigenvalues --- 0.23977 0.24538 0.24782 0.24901 0.25017 Eigenvalues --- 0.25086 0.25256 0.25882 0.25994 0.26149 Eigenvalues --- 0.27543 0.31347 0.32974 0.34051 0.34378 Eigenvalues --- 0.34603 0.34904 0.35018 0.35248 0.35297 Eigenvalues --- 0.35308 0.35390 0.35434 0.35535 0.35775 Eigenvalues --- 0.36016 0.36114 0.36501 0.37349 0.39904 Eigenvalues --- 0.40846 0.41102 0.41704 0.42325 0.42437 Eigenvalues --- 0.42646 0.43948 0.44873 0.45401 0.45478 Eigenvalues --- 0.46041 0.46205 0.46639 0.47175 0.48601 Eigenvalues --- 0.48627 0.51117 0.51753 0.52252 0.53003 Eigenvalues --- 0.53558 0.53876 0.54594 0.56085 0.57498 Eigenvalues --- 0.60474 0.67666 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.70192009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83465 0.16535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 -0.00000 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D58 0.08180 -0.00000 -0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 -0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 -0.00000 -0.00001 -0.00001 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07610 -0.00000 -0.00000 -0.00001 -0.00001 0.07609 D72 -3.12353 -0.00000 -0.00000 -0.00001 -0.00001 -3.12354 D73 -3.07340 0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 -0.00000 -0.00000 -0.00001 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 -0.00000 -0.00000 -2.96713 D80 0.17257 0.00000 0.00000 -0.00001 -0.00001 0.17256 D81 0.19364 0.00000 0.00000 -0.00001 -0.00001 0.19363 D82 -2.94985 -0.00000 0.00000 -0.00001 -0.00001 -2.94986 D83 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 -0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 -0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 -0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.620366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190894 5.320777 7.767730 2 9 0 -0.083817 7.408581 1.301414 3 9 0 3.023813 10.139025 4.855567 4 8 0 2.705906 5.902443 5.080487 5 1 0 1.752986 5.744108 5.047654 6 7 0 4.790340 6.209164 1.518927 7 7 0 4.790075 8.214297 2.570620 8 7 0 4.681788 7.206347 3.464352 9 7 0 1.891346 7.702492 8.786325 10 7 0 -0.112473 9.178036 15.967703 11 6 0 4.855806 7.563842 1.424012 12 6 0 4.670875 6.022916 2.818378 13 6 0 4.425348 7.483159 4.851310 14 6 0 2.925385 7.294831 5.180925 15 6 0 2.069758 8.089615 4.135548 16 6 0 1.313793 7.389146 3.191929 17 6 0 0.638663 8.094482 2.203709 18 6 0 0.638892 9.495154 2.176994 19 6 0 1.427179 10.145330 3.095499 20 6 0 2.153012 9.479383 4.039598 21 6 0 2.572250 7.821422 6.510672 22 6 0 2.210250 7.097100 7.635759 23 6 0 1.754869 5.480948 9.399413 24 6 0 1.646965 6.822429 9.771883 25 6 0 1.277031 7.306403 11.109506 26 6 0 1.215243 6.443638 12.212626 27 6 0 0.857611 6.921027 13.464295 28 6 0 0.557692 8.280370 13.629502 29 6 0 0.622585 9.153156 12.534096 30 6 0 0.980690 8.665580 11.286996 31 6 0 0.188234 8.776316 14.918954 32 1 0 4.962263 8.086601 0.483663 33 1 0 4.574567 5.079716 3.334983 34 1 0 1.295456 6.306355 3.159591 35 1 0 -0.023143 10.010604 1.482486 36 1 0 2.585184 8.898031 6.640204 37 1 0 1.578065 4.605298 10.009651 38 1 0 1.460626 5.391815 12.104697 39 1 0 0.812978 6.251904 14.317342 40 1 0 0.390652 10.204675 12.668850 41 1 0 1.034880 9.330064 10.431282 42 1 0 4.729521 8.509737 5.044919 43 1 0 5.000962 6.799685 5.480947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165646 0.000000 3 F 5.691218 5.453869 0.000000 4 O 2.797293 4.932788 4.254443 0.000000 5 H 2.787434 4.492063 4.578995 0.966543 0.000000 6 N 6.825972 5.024272 5.449550 4.138073 4.679072 7 N 6.491391 5.100478 3.470626 3.998482 4.632649 8 N 5.317800 5.237384 3.644855 2.866386 3.636327 9 N 2.607648 7.746712 4.761306 4.199633 4.222803 10 N 9.350053 14.772671 11.586171 11.713421 11.598244 11 C 7.237117 4.943582 4.665120 4.555450 5.105850 12 C 5.580268 5.179608 4.879068 2.998791 3.682592 13 C 4.263119 5.739329 3.002990 2.346841 3.194428 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568795 3.624087 2.372495 2.466033 2.536471 16 C 5.097589 2.351114 3.640562 2.777574 2.518483 17 C 6.407901 1.344088 4.111137 4.165859 3.854088 18 C 7.147759 2.375444 3.643785 5.060671 4.853064 19 C 6.759387 3.604392 2.376366 4.855657 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889534 21 C 2.824686 5.861868 2.883499 2.397034 2.669615 22 C 1.781323 6.744160 4.200555 2.863965 2.956005 23 C 1.696514 8.524911 6.629814 4.442437 4.359708 24 C 2.562703 8.665335 6.088160 4.896624 4.846891 25 C 3.993159 9.902576 7.084261 6.353099 6.278005 26 C 4.687196 11.030559 8.429302 7.306325 7.219095 27 C 6.065417 12.208999 9.442358 8.645342 8.545564 28 C 6.766602 12.375512 9.301520 9.129896 9.028258 29 C 6.313871 11.389280 8.105408 8.394263 8.303386 30 C 5.003752 10.120527 6.907146 7.009426 6.932592 31 C 8.190933 13.688758 10.543682 10.554300 10.444390 32 H 8.269698 5.156680 5.204189 5.567089 6.051177 33 H 5.038775 5.591024 5.505781 2.686178 3.366894 34 H 4.796679 2.563224 4.533533 2.417097 2.022434 35 H 8.148665 2.609021 4.547319 6.104941 5.836784 36 H 3.771409 6.151805 2.217519 3.379474 3.629876 37 H 2.431806 9.298045 7.699150 5.220275 5.094007 38 H 4.398593 11.097909 8.805081 7.151992 7.071877 39 H 6.757445 13.097959 10.465309 9.435295 9.331055 40 H 7.149427 11.715880 8.245316 9.025123 8.935056 41 H 4.950279 9.396705 5.974853 6.570534 6.508318 42 H 4.901815 6.196337 2.366406 3.300646 4.063062 43 H 3.913187 6.610160 3.930829 2.496536 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965505 6.877468 6.029604 0.000000 10 N 15.544095 14.298448 13.535372 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453426 12 C 1.318156 2.208561 1.348298 6.794346 14.343637 13 C 3.586232 2.422630 1.437373 4.685468 12.125948 14 C 4.250524 3.337091 2.457520 3.772842 11.363522 15 C 4.217152 3.140807 2.837847 4.670270 12.080839 16 C 4.034560 3.626491 3.383936 5.632851 12.979012 17 C 4.610831 4.169316 4.327224 6.712206 13.826996 18 C 5.335288 4.362093 4.820886 6.961719 13.814802 19 C 5.412008 3.913241 4.400699 6.210347 12.999993 20 C 4.899348 3.272986 3.448523 5.075158 12.145078 21 C 5.695333 4.538404 3.756133 2.378313 9.923889 22 C 6.697830 5.793036 4.849854 1.338656 8.896439 23 C 8.476228 7.957140 6.838772 2.308627 7.765170 24 C 8.852581 7.979639 7.010171 1.343711 6.858038 25 C 10.272608 9.277841 8.369634 2.435455 5.388488 26 C 11.277921 10.434699 9.440920 3.712327 4.831186 27 C 12.596226 11.653711 10.710023 4.854142 3.507450 28 C 12.995046 11.841296 11.022339 5.056573 2.592704 29 C 12.139655 10.840678 10.125585 4.214258 3.511493 30 C 10.768592 9.523145 8.776176 2.830228 4.833904 31 C 14.398971 13.189926 12.404223 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330942 33 H 2.149482 3.233619 2.133258 6.617836 14.083685 34 H 3.862051 4.024859 3.517117 5.827901 13.201385 35 H 6.133668 5.251459 5.824777 7.895487 14.509399 36 H 6.190331 4.678735 4.164564 2.552755 9.713804 37 H 9.218649 8.870235 7.696720 3.344740 7.698456 38 H 11.127155 10.485717 9.398084 4.066490 5.633198 39 H 13.402263 12.556025 11.561404 5.818869 3.484594 40 H 12.634957 11.193336 10.588985 4.856645 3.491354 41 H 10.162360 8.782735 8.145442 2.467470 5.656102 42 H 4.210576 2.492611 2.049219 4.764976 11.966567 43 H 4.011318 3.242777 2.081802 4.627126 11.906966 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573792 2.535530 1.567352 0.000000 16 C 3.962563 3.643642 3.527628 2.561684 1.397339 17 C 4.321319 4.574706 4.660740 3.838275 2.404175 18 C 4.698863 5.359542 5.053449 4.369562 2.803364 19 C 4.605804 5.252871 4.377105 3.836530 2.391772 20 C 4.220863 4.447266 3.131661 2.582916 1.395562 21 C 5.581674 4.612145 2.510354 1.473170 2.442466 22 C 6.767764 5.515044 3.578947 2.564513 3.640921 23 C 8.806888 7.218506 5.641413 4.738767 5.883245 24 C 8.974035 7.624597 5.689290 4.788990 5.792477 25 C 10.328732 9.050321 7.007722 6.153477 7.062431 26 C 11.441274 10.018497 8.097799 7.286559 8.287257 27 C 12.703038 11.343858 9.339606 8.545738 9.479473 28 C 12.959983 11.785362 9.625536 8.829253 9.615502 29 C 11.995001 10.980994 8.733562 7.926247 8.588425 30 C 10.654051 9.608258 7.394717 6.553236 7.256791 31 C 14.330729 13.194666 10.999220 10.223307 10.967841 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996807 34 H 4.155671 3.404441 3.747400 2.778407 2.175329 35 H 5.458407 6.302386 6.125850 5.454144 3.887052 36 H 5.843325 5.217542 2.930565 2.194422 2.681885 37 H 9.654521 7.955471 6.557255 5.689065 6.847432 38 H 11.415865 9.845796 8.110174 7.328411 8.435431 39 H 13.575846 12.131033 10.206418 9.435257 10.422361 40 H 12.383779 11.525589 9.208656 8.423840 8.950425 41 H 9.942330 9.061677 6.785456 5.939902 6.499688 42 H 3.744548 3.338443 1.088057 2.179313 2.842147 43 H 4.130826 2.793134 1.093119 2.154810 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400926 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400438 1.364419 0.000000 21 C 3.575560 4.728980 5.031899 4.286623 3.005129 22 C 4.542747 5.742110 6.165869 5.524388 4.314039 23 C 6.509118 7.736577 8.338020 7.848768 6.698777 24 C 6.612712 7.740288 8.114309 7.460836 6.338343 25 C 7.918094 8.963359 9.218873 8.503314 7.448006 26 C 9.070649 10.160520 10.505134 9.842228 8.768897 27 C 10.293140 11.323680 11.579167 10.873475 9.851303 28 C 10.502803 11.427592 11.517040 10.733093 9.795353 29 C 9.532344 10.384506 10.362760 9.524647 8.637427 30 C 8.201850 9.107648 9.154079 8.336044 7.386569 31 C 11.862303 12.741477 12.770174 11.966757 11.077682 32 H 4.597008 4.653185 4.852106 4.853542 4.740929 33 H 3.998322 5.085266 6.027152 5.968571 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972879 4.910919 4.905594 3.932132 2.699611 37 H 7.368920 8.601722 9.281339 8.861164 7.728442 38 H 9.135005 10.296097 10.773668 10.186396 9.068266 39 H 11.194594 12.254207 12.567299 11.893938 10.855614 40 H 9.929321 10.678651 10.518748 9.629483 8.837191 41 H 7.500212 8.329262 8.265429 7.391364 6.490465 42 H 4.044316 4.998003 5.092081 4.169036 2.930748 43 H 4.379758 5.607712 6.099944 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328982 5.211875 4.265363 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695428 4.225874 32 H 6.489015 7.726912 9.826871 9.942855 11.273783 33 H 4.648787 5.306271 6.699924 7.282965 8.733561 34 H 3.892991 4.636616 6.310922 6.641709 8.012590 35 H 6.067226 7.165147 9.292838 9.037026 10.083783 36 H 1.084451 2.091664 4.469800 3.872440 4.921301 37 H 4.855380 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722699 2.742881 2.165585 39 H 8.154908 6.878246 5.066316 4.656418 3.408449 40 H 6.954309 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697411 3.880042 6.081425 5.890106 7.081449 43 H 2.828944 3.538326 5.256478 5.446279 6.767947 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663950 13.865455 12.852365 11.528232 33 H 9.589467 10.945736 11.504633 10.809013 9.434452 34 H 9.054432 10.332302 10.679891 9.820305 8.468751 35 H 11.375094 12.405038 12.283366 11.103616 9.947120 36 H 6.241207 7.311721 7.303595 6.217302 4.921494 37 H 2.892098 4.220926 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245904 9.402211 9.547346 8.565552 7.282963 43 H 7.731361 8.995328 9.398618 8.628785 7.304407 31 32 33 34 35 31 C 0.000000 32 H 15.219878 0.000000 33 H 12.926451 4.161934 0.000000 34 H 12.066867 4.875996 3.505420 0.000000 35 H 13.494696 5.436332 6.991734 4.274675 0.000000 36 H 8.619621 6.649205 5.427860 4.527125 5.885852 37 H 6.590165 10.691900 7.331800 7.063766 10.222219 38 H 4.581906 12.432689 9.311386 8.993253 11.677592 39 H 2.669250 14.558618 11.667724 11.168311 13.400017 40 H 2.672855 13.185774 11.440778 10.317053 11.195697 41 H 4.600288 10.766878 8.997349 7.879608 9.036786 42 H 10.871564 4.586749 3.835745 4.494682 6.126284 43 H 10.777078 5.160474 2.783032 4.400323 7.179089 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589299 2.240897 0.000000 39 H 8.311507 4.674705 2.460691 0.000000 40 H 6.547354 6.311443 4.962533 4.303520 0.000000 41 H 4.118539 4.774541 4.300161 4.962437 2.487304 42 H 2.700720 7.058675 8.381383 10.315762 8.934367 43 H 3.403369 6.086109 7.641345 9.793935 9.193197 41 42 43 41 H 0.000000 42 H 6.583024 0.000000 43 H 6.829235 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410392 0.0578756 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7157434404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6707771678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000010 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3227 3168. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000000074 -0.000000044 2 9 -0.000000452 -0.000000411 0.000000274 3 9 -0.000000684 0.000000156 -0.000000053 4 8 -0.000000072 0.000000017 -0.000000038 5 1 0.000000402 -0.000000058 -0.000000003 6 7 -0.000000232 0.000000542 -0.000000269 7 7 -0.000000500 0.000000448 -0.000000251 8 7 -0.000000318 0.000000527 -0.000000162 9 7 0.000000131 0.000000011 -0.000000031 10 7 0.000000490 -0.000000482 0.000000234 11 6 -0.000000510 0.000000622 -0.000000348 12 6 -0.000000000 0.000000583 -0.000000232 13 6 -0.000000151 0.000000456 -0.000000210 14 6 0.000000009 0.000000236 -0.000000061 15 6 -0.000000364 0.000000070 0.000000054 16 6 -0.000000350 -0.000000178 0.000000062 17 6 -0.000000578 -0.000000482 0.000000055 18 6 -0.000000769 -0.000000068 0.000000169 19 6 -0.000000867 -0.000000322 0.000000117 20 6 -0.000000737 0.000000092 -0.000000059 21 6 -0.000000041 0.000000130 -0.000000204 22 6 0.000000188 0.000000001 0.000000058 23 6 0.000000675 -0.000000124 0.000000068 24 6 0.000000443 -0.000000151 0.000000074 25 6 0.000000437 -0.000000186 0.000000082 26 6 0.000000736 -0.000000267 0.000000149 27 6 0.000000751 -0.000000300 0.000000170 28 6 0.000000461 -0.000000339 0.000000195 29 6 0.000000193 -0.000000314 0.000000139 30 6 0.000000183 -0.000000179 0.000000127 31 6 0.000000548 -0.000000471 0.000000120 32 1 -0.000000713 0.000000583 -0.000000238 33 1 0.000000172 0.000000531 -0.000000236 34 1 -0.000000088 -0.000000152 0.000000096 35 1 -0.000001011 -0.000000455 0.000000249 36 1 -0.000000304 0.000000122 -0.000000033 37 1 0.000000873 -0.000000130 0.000000029 38 1 0.000000918 -0.000000137 0.000000062 39 1 0.000000959 -0.000000288 0.000000087 40 1 -0.000000000 -0.000000401 0.000000159 41 1 -0.000000037 -0.000000256 0.000000120 42 1 -0.000000360 0.000000484 -0.000000225 43 1 0.000000013 0.000000614 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000370 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 0.000000040 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 54 DE= -4.64D-11 DEPred=-5.62D-12 R= 8.25D+00 Trust test= 8.25D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00064 0.00260 0.00543 0.00615 0.00880 Eigenvalues --- 0.01150 0.01391 0.01516 0.01591 0.01793 Eigenvalues --- 0.01819 0.01853 0.01989 0.02022 0.02058 Eigenvalues --- 0.02062 0.02124 0.02129 0.02159 0.02166 Eigenvalues --- 0.02170 0.02190 0.02196 0.02201 0.02213 Eigenvalues --- 0.02228 0.02320 0.02342 0.02448 0.02474 Eigenvalues --- 0.02497 0.03441 0.04585 0.05289 0.05537 Eigenvalues --- 0.05757 0.06319 0.06424 0.07283 0.07584 Eigenvalues --- 0.08163 0.08282 0.09345 0.12635 0.14107 Eigenvalues --- 0.15338 0.15606 0.15883 0.15913 0.15977 Eigenvalues --- 0.15997 0.16007 0.16018 0.16055 0.16134 Eigenvalues --- 0.16428 0.16598 0.19573 0.21801 0.22051 Eigenvalues --- 0.22949 0.23248 0.23287 0.23608 0.23649 Eigenvalues --- 0.24003 0.24551 0.24854 0.24926 0.25005 Eigenvalues --- 0.25059 0.25256 0.25880 0.25957 0.26189 Eigenvalues --- 0.27543 0.31694 0.32918 0.33802 0.34395 Eigenvalues --- 0.34430 0.34909 0.35012 0.35262 0.35297 Eigenvalues --- 0.35314 0.35402 0.35469 0.35538 0.35791 Eigenvalues --- 0.36003 0.36032 0.36742 0.37318 0.40314 Eigenvalues --- 0.40801 0.41097 0.41674 0.42272 0.42409 Eigenvalues --- 0.43010 0.43956 0.44868 0.45473 0.45576 Eigenvalues --- 0.46046 0.46213 0.46660 0.47111 0.48576 Eigenvalues --- 0.48722 0.51139 0.51870 0.52285 0.53105 Eigenvalues --- 0.53828 0.54297 0.54644 0.56086 0.57719 Eigenvalues --- 0.60651 0.66936 1.26168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.22830923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.44482417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90224 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96185 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00001 -0.00001 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88743 0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00001 0.00001 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00001 0.00001 0.07610 D72 -3.12354 0.00000 0.00000 0.00001 0.00001 -3.12353 D73 -3.07340 -0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96713 -0.00000 0.00000 0.00001 0.00001 -2.96712 D80 0.17256 0.00000 0.00000 0.00001 0.00001 0.17258 D81 0.19363 0.00000 0.00000 0.00002 0.00002 0.19365 D82 -2.94986 0.00000 0.00000 0.00002 0.00002 -2.94984 D83 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 0.00000 0.00000 -3.11883 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.508622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083856 7.408590 1.301466 3 9 0 3.023850 10.139018 4.855565 4 8 0 2.705929 5.902437 5.080488 5 1 0 1.753008 5.744104 5.047659 6 7 0 4.790322 6.209166 1.518905 7 7 0 4.790069 8.214295 2.570603 8 7 0 4.681794 7.206343 3.464334 9 7 0 1.891371 7.702491 8.786326 10 7 0 -0.112520 9.178043 15.967683 11 6 0 4.855786 7.563843 1.423992 12 6 0 4.670873 6.022914 2.818357 13 6 0 4.425371 7.483150 4.851296 14 6 0 2.925411 7.294824 5.180926 15 6 0 2.069772 8.089613 4.135563 16 6 0 1.313787 7.389148 3.191957 17 6 0 0.638644 8.094487 2.203748 18 6 0 0.638877 9.495159 2.177036 19 6 0 1.427184 10.145331 3.095527 20 6 0 2.153031 9.479381 4.039611 21 6 0 2.572287 7.821416 6.510676 22 6 0 2.210277 7.097096 7.635762 23 6 0 1.754871 5.480948 9.399411 24 6 0 1.646975 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109501 26 6 0 1.215243 6.443643 12.212624 27 6 0 0.857600 6.921033 13.464288 28 6 0 0.557670 8.280374 13.629489 29 6 0 0.622565 9.153158 12.534082 30 6 0 0.980681 8.665581 11.286986 31 6 0 0.188199 8.776321 14.918937 32 1 0 4.962231 8.086605 0.483644 33 1 0 4.574571 5.079712 3.334960 34 1 0 1.295444 6.306356 3.159617 35 1 0 -0.023171 10.010613 1.482542 36 1 0 2.585230 8.898026 6.640209 37 1 0 1.578053 4.605298 10.009648 38 1 0 1.460635 5.391822 12.104699 39 1 0 0.812965 6.251912 14.317337 40 1 0 0.390623 10.204676 12.668830 41 1 0 1.034872 9.330063 10.431270 42 1 0 4.729549 8.509727 5.044905 43 1 0 5.000990 6.799673 5.480923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165620 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825983 5.024291 5.449538 4.138074 4.679066 7 N 6.491399 5.100492 3.470611 3.998481 4.632644 8 N 5.317813 5.237396 3.644844 2.866386 3.636323 9 N 2.607648 7.746678 4.761308 4.199634 4.222801 10 N 9.350052 14.772599 11.586175 11.713421 11.598234 11 C 7.237125 4.943600 4.665105 4.555450 5.105844 12 C 5.580282 5.179624 4.879059 2.998793 3.682588 13 C 4.263133 5.739336 3.002984 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407880 1.344088 4.111137 4.165860 3.854081 18 C 7.147739 2.375444 3.643785 5.060671 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883501 2.397035 2.669618 22 C 1.781323 6.744136 4.200558 2.863967 2.956004 23 C 1.696514 8.524872 6.629817 4.442439 4.359702 24 C 2.562703 8.665293 6.088162 4.896625 4.846886 25 C 3.993159 9.902526 7.084264 6.353099 6.277999 26 C 4.687197 11.030510 8.429304 7.306326 7.219090 27 C 6.065418 12.208943 9.442361 8.645343 8.545558 28 C 6.766601 12.375448 9.301524 9.129897 9.028250 29 C 6.313870 11.389214 8.105413 8.394263 8.303377 30 C 5.003751 10.120468 6.907150 7.009426 6.932583 31 C 8.190933 13.688690 10.543686 10.554300 10.444381 32 H 8.269704 5.156698 5.204173 5.567088 6.051170 33 H 5.038793 5.591039 5.505774 2.686181 3.366893 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148640 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151798 2.217522 3.379474 3.629880 37 H 2.431806 9.298001 7.699153 5.220277 5.093999 38 H 4.398594 11.097867 8.805082 7.151994 7.071874 39 H 6.757446 13.097904 10.465311 9.435297 9.331050 40 H 7.149425 11.715810 8.245321 9.025122 8.935046 41 H 4.950277 9.396644 5.974858 6.570533 6.508309 42 H 4.901828 6.196346 2.366400 3.300646 4.063062 43 H 3.913209 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544107 14.298459 13.535390 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453434 12 C 1.318156 2.208561 1.348298 6.794355 14.343655 13 C 3.586232 2.422630 1.437373 4.685480 12.125970 14 C 4.250523 3.337089 2.457519 3.772842 11.363523 15 C 4.217152 3.140806 2.837847 4.670256 12.080817 16 C 4.034570 3.626498 3.383945 5.632828 12.978970 17 C 4.610844 4.169325 4.327233 6.712177 13.826939 18 C 5.335296 4.362099 4.820892 6.961689 13.814742 19 C 5.412008 3.913240 4.400700 6.210325 12.999951 20 C 4.899344 3.272980 3.448520 5.075146 12.145057 21 C 5.695332 4.538401 3.756133 2.378313 9.923890 22 C 6.697835 5.793039 4.849861 1.338656 8.896439 23 C 8.476240 7.957150 6.838788 2.308627 7.765169 24 C 8.852590 7.979646 7.010184 1.343711 6.858038 25 C 10.272618 9.277849 8.369648 2.435455 5.388488 26 C 11.277934 10.434709 9.440936 3.712326 4.831186 27 C 12.596240 11.653721 10.710040 4.854142 3.507450 28 C 12.995057 11.841306 11.022356 5.056574 2.592704 29 C 12.139663 10.840686 10.125600 4.214259 3.511493 30 C 10.768600 9.523152 8.776189 2.830229 4.833904 31 C 14.398982 13.189937 12.404240 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617848 14.083707 34 H 3.862066 4.024869 3.517129 5.827879 13.201344 35 H 6.133680 5.251469 5.824786 7.895451 14.509323 36 H 6.190328 4.678729 4.164560 2.552755 9.713806 37 H 9.218665 8.870248 7.696738 3.344740 7.698454 38 H 11.127170 10.485727 9.398099 4.066488 5.633198 39 H 13.402279 12.556037 11.561422 5.818868 3.484594 40 H 12.634963 11.193344 10.589000 4.856647 3.491354 41 H 10.162364 8.782740 8.145454 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966592 43 H 4.011318 3.242778 2.081802 4.627148 11.907004 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232407 3.200957 1.547256 0.000000 15 C 3.923127 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643652 3.527634 2.561685 1.397339 17 C 4.321330 4.574717 4.660745 3.838275 2.404175 18 C 4.698870 5.359550 5.053453 4.369562 2.803364 19 C 4.605803 5.252872 4.377106 3.836531 2.391772 20 C 4.220857 4.447264 3.131661 2.582917 1.395562 21 C 5.581672 4.612146 2.510356 1.473170 2.442460 22 C 6.767766 5.515051 3.578957 2.564514 3.640910 23 C 8.806897 7.218523 5.641431 4.738769 5.883231 24 C 8.974042 7.624611 5.689306 4.788990 5.792461 25 C 10.328739 9.050336 7.007740 6.153478 7.062413 26 C 11.441284 10.018515 8.097817 7.286560 8.287240 27 C 12.703048 11.343876 9.339625 8.545739 9.479455 28 C 12.959991 11.785378 9.625557 8.829254 9.615481 29 C 11.995006 10.981008 8.733582 7.926248 8.588403 30 C 10.654056 9.608271 7.394736 6.553236 7.256770 31 C 14.330737 13.194683 10.999242 10.223308 10.967819 32 H 1.081141 3.129632 4.441707 5.180735 4.658631 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155683 3.404456 3.747408 2.778408 2.175329 35 H 5.458419 6.302396 6.125855 5.454144 3.887051 36 H 5.843320 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955491 6.557274 5.689066 6.847417 38 H 11.415876 9.845814 8.110189 7.328412 8.435417 39 H 13.575858 12.131053 10.206437 9.435258 10.422344 40 H 12.383782 11.525602 9.208677 8.423841 8.950402 41 H 9.942332 9.061687 6.785475 5.939902 6.499666 42 H 3.744548 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031891 4.286617 3.005126 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509092 7.736545 8.337988 7.848746 6.698765 24 C 6.612685 7.740253 8.114273 7.460811 6.338329 25 C 7.918062 8.963317 9.218830 8.503284 7.447989 26 C 9.070619 10.160480 10.505093 9.842198 8.768882 27 C 10.293106 11.323635 11.579121 10.873442 9.851285 28 C 10.502765 11.427540 11.516987 10.733056 9.795333 29 C 9.532304 10.384452 10.362704 9.524607 8.637406 30 C 8.201813 9.107598 9.154027 8.336008 7.386549 31 C 11.862262 12.741422 12.770117 11.966717 11.077662 32 H 4.597016 4.653196 4.852113 4.853540 4.740921 33 H 3.998332 5.085276 6.027160 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910912 4.905586 3.932126 2.699607 37 H 7.368892 8.601686 9.281304 8.861140 7.728429 38 H 9.134980 10.296062 10.773633 10.186371 9.068252 39 H 11.194562 12.254163 12.567254 11.893906 10.855597 40 H 9.929278 10.678593 10.518688 9.629440 8.837169 41 H 7.500173 8.329211 8.265376 7.391325 6.490445 42 H 4.044323 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021944 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159745 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489012 7.726912 9.826878 9.942858 11.273786 33 H 4.648790 5.306281 6.699945 7.282983 8.733580 34 H 3.892984 4.636600 6.310896 6.641683 8.012559 35 H 6.067216 7.165123 9.292799 9.036983 10.083730 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199339 4.841624 2.722701 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904564 4.627129 3.408401 41 H 4.473334 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880051 6.081442 5.890122 7.081468 43 H 2.828949 3.538343 5.256508 5.446307 6.767979 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852365 11.528232 33 H 9.589489 10.945759 11.504654 10.809031 9.434469 34 H 9.054403 10.332269 10.679854 9.820267 8.468715 35 H 11.375042 12.404979 12.283298 11.103546 9.947057 36 H 6.241207 7.311721 7.303597 6.217305 4.921497 37 H 2.892100 4.220927 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245922 9.402231 9.547369 8.565576 7.282985 43 H 7.731392 8.995362 9.398654 8.628821 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926473 4.161934 0.000000 34 H 12.066828 4.876007 3.505435 0.000000 35 H 13.494623 5.436345 6.991743 4.274674 0.000000 36 H 8.619623 6.649198 5.427860 4.527120 5.885842 37 H 6.590163 10.691909 7.331824 7.063738 10.222176 38 H 4.581907 12.432697 9.311409 8.993228 11.677548 39 H 2.669250 14.558626 11.667748 11.168280 13.399960 40 H 2.672855 13.185772 11.440796 10.317012 11.195621 41 H 4.600288 10.766875 8.997364 7.879570 9.036721 42 H 10.871588 4.586750 3.835744 4.494689 6.126291 43 H 10.777115 5.160475 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240903 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547359 6.311439 4.962533 4.303520 0.000000 41 H 4.118544 4.774538 4.300161 4.962437 2.487304 42 H 2.700718 7.058694 8.381397 10.315782 8.934392 43 H 3.403370 6.086142 7.641372 9.793968 9.193233 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829268 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7161510963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6711848311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000001 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1975. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 886 524. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 0.000000004 0.000000032 2 9 -0.000000493 -0.000000463 0.000000186 3 9 -0.000000685 0.000000216 -0.000000027 4 8 0.000000148 0.000000090 -0.000000045 5 1 0.000000275 -0.000000057 0.000000038 6 7 -0.000000204 0.000000490 -0.000000245 7 7 -0.000000528 0.000000621 -0.000000254 8 7 -0.000000207 0.000000538 -0.000000296 9 7 0.000000189 -0.000000091 0.000000073 10 7 0.000000523 -0.000000484 0.000000253 11 6 -0.000000512 0.000000578 -0.000000185 12 6 -0.000000078 0.000000471 -0.000000273 13 6 -0.000000176 0.000000467 -0.000000172 14 6 -0.000000159 0.000000173 -0.000000095 15 6 -0.000000359 -0.000000032 0.000000018 16 6 -0.000000273 -0.000000138 0.000000104 17 6 -0.000000546 -0.000000210 0.000000157 18 6 -0.000000869 -0.000000337 0.000000131 19 6 -0.000000883 -0.000000099 0.000000047 20 6 -0.000000686 -0.000000065 -0.000000004 21 6 -0.000000080 0.000000074 0.000000002 22 6 0.000000090 0.000000031 -0.000000089 23 6 0.000000646 -0.000000069 0.000000041 24 6 0.000000389 -0.000000117 0.000000040 25 6 0.000000457 -0.000000243 0.000000087 26 6 0.000000731 -0.000000210 0.000000052 27 6 0.000000747 -0.000000297 0.000000114 28 6 0.000000474 -0.000000324 0.000000169 29 6 0.000000193 -0.000000327 0.000000167 30 6 0.000000191 -0.000000260 0.000000117 31 6 0.000000512 -0.000000452 0.000000122 32 1 -0.000000693 0.000000593 -0.000000253 33 1 0.000000181 0.000000521 -0.000000241 34 1 -0.000000085 -0.000000175 0.000000070 35 1 -0.000000978 -0.000000438 0.000000210 36 1 -0.000000288 0.000000083 -0.000000022 37 1 0.000000930 -0.000000101 0.000000030 38 1 0.000000931 -0.000000134 0.000000064 39 1 0.000000970 -0.000000298 0.000000121 40 1 0.000000009 -0.000000392 0.000000168 41 1 -0.000000025 -0.000000242 0.000000112 42 1 -0.000000370 0.000000511 -0.000000244 43 1 0.000000031 0.000000594 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 55 DE= 7.09D-11 DEPred=-5.51D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00069 0.00241 0.00528 0.00601 0.00886 Eigenvalues --- 0.01149 0.01390 0.01517 0.01588 0.01795 Eigenvalues --- 0.01825 0.01859 0.01983 0.02026 0.02060 Eigenvalues --- 0.02062 0.02124 0.02129 0.02158 0.02168 Eigenvalues --- 0.02171 0.02189 0.02196 0.02200 0.02204 Eigenvalues --- 0.02246 0.02320 0.02341 0.02448 0.02475 Eigenvalues --- 0.02497 0.03442 0.04627 0.05290 0.05542 Eigenvalues --- 0.05765 0.06293 0.06426 0.07288 0.07568 Eigenvalues --- 0.08164 0.08275 0.09344 0.12622 0.14116 Eigenvalues --- 0.15371 0.15617 0.15876 0.15913 0.15977 Eigenvalues --- 0.15997 0.16007 0.16018 0.16054 0.16135 Eigenvalues --- 0.16400 0.16614 0.19629 0.21821 0.22049 Eigenvalues --- 0.22941 0.23252 0.23292 0.23619 0.23656 Eigenvalues --- 0.24005 0.24530 0.24860 0.24929 0.25011 Eigenvalues --- 0.25069 0.25261 0.25888 0.25971 0.26188 Eigenvalues --- 0.27543 0.31705 0.33050 0.33949 0.34411 Eigenvalues --- 0.34530 0.34911 0.35033 0.35266 0.35297 Eigenvalues --- 0.35313 0.35404 0.35488 0.35539 0.35794 Eigenvalues --- 0.36032 0.36069 0.36734 0.37313 0.40364 Eigenvalues --- 0.40832 0.41085 0.41703 0.42293 0.42435 Eigenvalues --- 0.43146 0.43936 0.44863 0.45469 0.45594 Eigenvalues --- 0.46033 0.46213 0.46664 0.47144 0.48549 Eigenvalues --- 0.48703 0.51166 0.51881 0.52272 0.53138 Eigenvalues --- 0.53839 0.54341 0.54623 0.56084 0.57679 Eigenvalues --- 0.60622 0.67350 1.26183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.73694693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.88964966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 -0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 -0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00001 -0.00001 1.91990 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00001 -0.00001 -2.23925 D44 1.01786 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0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07610 -0.00000 0.00000 -0.00001 -0.00001 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00001 -0.00001 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 -0.00000 -0.00000 -2.96712 D80 0.17258 0.00000 0.00000 -0.00000 -0.00000 0.17258 D81 0.19365 -0.00000 0.00000 -0.00000 -0.00000 0.19364 D82 -2.94984 -0.00000 0.00000 -0.00001 -0.00001 -2.94985 D83 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.496108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190896 5.320776 7.767731 2 9 0 -0.083827 7.408588 1.301427 3 9 0 3.023825 10.139023 4.855567 4 8 0 2.705909 5.902441 5.080487 5 1 0 1.752989 5.744109 5.047654 6 7 0 4.790335 6.209162 1.518922 7 7 0 4.790076 8.214293 2.570616 8 7 0 4.681790 7.206343 3.464347 9 7 0 1.891351 7.702492 8.786325 10 7 0 -0.112485 9.178036 15.967698 11 6 0 4.855803 7.563839 1.424007 12 6 0 4.670873 6.022913 2.818373 13 6 0 4.425353 7.483154 4.851307 14 6 0 2.925390 7.294829 5.180925 15 6 0 2.069761 8.089616 4.135552 16 6 0 1.313790 7.389149 3.191936 17 6 0 0.638658 8.094487 2.203719 18 6 0 0.638890 9.495159 2.177005 19 6 0 1.427184 10.145333 3.095507 20 6 0 2.153019 9.479384 4.039601 21 6 0 2.572259 7.821421 6.510672 22 6 0 2.210255 7.097099 7.635759 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646967 6.822429 9.771883 25 6 0 1.277031 7.306404 11.109505 26 6 0 1.215253 6.443641 12.212627 27 6 0 0.857618 6.921030 13.464295 28 6 0 0.557687 8.280370 13.629499 29 6 0 0.622571 9.153155 12.534091 30 6 0 0.980679 8.665579 11.286992 31 6 0 0.188225 8.776316 14.918950 32 1 0 4.962259 8.086599 0.483659 33 1 0 4.574564 5.079712 3.334977 34 1 0 1.295450 6.306358 3.159597 35 1 0 -0.023147 10.010611 1.482500 36 1 0 2.585196 8.898030 6.640206 37 1 0 1.578061 4.605299 10.009651 38 1 0 1.460646 5.391820 12.104701 39 1 0 0.812991 6.251909 14.317344 40 1 0 0.390627 10.204672 12.668842 41 1 0 1.034862 9.330061 10.431276 42 1 0 4.729529 8.509732 5.044916 43 1 0 5.000968 6.799679 5.480941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932788 4.254443 0.000000 5 H 2.787434 4.492060 4.578995 0.966543 0.000000 6 N 6.825975 5.024280 5.449548 4.138074 4.679071 7 N 6.491393 5.100484 3.470624 3.998482 4.632648 8 N 5.317802 5.237388 3.644853 2.866386 3.636326 9 N 2.607648 7.746703 4.761306 4.199633 4.222803 10 N 9.350053 14.772653 11.586172 11.713421 11.598242 11 C 7.237119 4.943590 4.665117 4.555450 5.105849 12 C 5.580271 5.179614 4.879067 2.998792 3.682591 13 C 4.263122 5.739331 3.002989 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372495 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777574 2.518480 17 C 6.407897 1.344088 4.111137 4.165860 3.854086 18 C 7.147755 2.375444 3.643785 5.060671 4.853063 19 C 6.759384 3.604392 2.376366 4.855658 4.825743 20 C 5.585195 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861865 2.883499 2.397035 2.669616 22 C 1.781323 6.744154 4.200556 2.863965 2.956005 23 C 1.696514 8.524903 6.629814 4.442438 4.359708 24 C 2.562703 8.665324 6.088160 4.896625 4.846891 25 C 3.993159 9.902564 7.084261 6.353099 6.278004 26 C 4.687197 11.030549 8.429301 7.306325 7.219096 27 C 6.065417 12.208988 9.442358 8.645342 8.545565 28 C 6.766601 12.375496 9.301521 9.129896 9.028257 29 C 6.313870 11.389260 8.105411 8.394263 8.303383 30 C 5.003751 10.120509 6.907149 7.009426 6.932589 31 C 8.190933 13.688741 10.543684 10.554300 10.444388 32 H 8.269700 5.156688 5.204186 5.567090 6.051176 33 H 5.038779 5.591029 5.505780 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609021 4.547319 6.104942 5.836782 36 H 3.771409 6.151803 2.217520 3.379474 3.629877 37 H 2.431806 9.298036 7.699151 5.220276 5.094006 38 H 4.398593 11.097904 8.805078 7.151992 7.071879 39 H 6.757445 13.097950 10.465308 9.435295 9.331056 40 H 7.149426 11.715857 8.245320 9.025123 8.935052 41 H 4.950278 9.396683 5.974857 6.570534 6.508313 42 H 4.901817 6.196340 2.366404 3.300646 4.063061 43 H 3.913191 6.610163 3.930828 2.496536 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029606 0.000000 10 N 15.544099 14.298452 13.535377 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453429 12 C 1.318156 2.208561 1.348298 6.794349 14.343642 13 C 3.586232 2.422630 1.437373 4.685471 12.125954 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217153 3.140809 2.837847 4.670266 12.080834 16 C 4.034565 3.626494 3.383939 5.632845 12.979001 17 C 4.610837 4.169320 4.327227 6.712198 13.826982 18 C 5.335293 4.362097 4.820889 6.961711 13.814787 19 C 5.412010 3.913243 4.400701 6.210341 12.999983 20 C 4.899349 3.272987 3.448523 5.075155 12.145073 21 C 5.695333 4.538404 3.756133 2.378313 9.923890 22 C 6.697832 5.793037 4.849855 1.338656 8.896439 23 C 8.476231 7.957143 6.838776 2.308627 7.765169 24 C 8.852583 7.979641 7.010174 1.343711 6.858038 25 C 10.272611 9.277843 8.369638 2.435455 5.388488 26 C 11.277923 10.434700 9.440921 3.712326 4.831186 27 C 12.596228 11.653712 10.710026 4.854142 3.507450 28 C 12.995049 11.841299 11.022344 5.056574 2.592703 29 C 12.139659 10.840683 10.125591 4.214259 3.511493 30 C 10.768596 9.523149 8.776181 2.830229 4.833904 31 C 14.398974 13.189930 12.404228 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617839 14.083690 34 H 3.862057 4.024863 3.517121 5.827895 13.201374 35 H 6.133674 5.251463 5.824781 7.895478 14.509380 36 H 6.190331 4.678734 4.164563 2.552755 9.713805 37 H 9.218653 8.870238 7.696724 3.344740 7.698455 38 H 11.127156 10.485715 9.398083 4.066488 5.633198 39 H 13.402265 12.556026 11.561405 5.818868 3.484594 40 H 12.634962 11.193343 10.588993 4.856647 3.491354 41 H 10.162365 8.782741 8.145450 2.467473 5.656102 42 H 4.210577 2.492611 2.049219 4.764979 11.966574 43 H 4.011318 3.242777 2.081802 4.627131 11.906975 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547257 0.000000 15 C 3.923129 3.573794 2.535530 1.567352 0.000000 16 C 3.962568 3.643646 3.527630 2.561684 1.397339 17 C 4.321325 4.574710 4.660741 3.838275 2.404175 18 C 4.698868 5.359546 5.053450 4.369562 2.803364 19 C 4.605806 5.252872 4.377105 3.836530 2.391772 20 C 4.220863 4.447266 3.131661 2.582916 1.395562 21 C 5.581674 4.612146 2.510354 1.473170 2.442464 22 C 6.767765 5.515046 3.578949 2.564513 3.640918 23 C 8.806890 7.218510 5.641417 4.738768 5.883242 24 C 8.974037 7.624600 5.689293 4.788990 5.792473 25 C 10.328734 9.050325 7.007726 6.153478 7.062426 26 C 11.441275 10.018500 8.097801 7.286558 8.287253 27 C 12.703040 11.343861 9.339609 8.545738 9.479469 28 C 12.959986 11.785366 9.625542 8.829253 9.615497 29 C 11.995005 10.980999 8.733569 7.926248 8.588419 30 C 10.654055 9.608263 7.394725 6.553237 7.256785 31 C 14.330731 13.194670 10.999226 10.223307 10.967835 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155676 3.404446 3.747403 2.778407 2.175329 35 H 5.458413 6.302390 6.125851 5.454144 3.887052 36 H 5.843325 5.217543 2.930565 2.194422 2.681883 37 H 9.654524 7.955475 6.557258 5.689065 6.847429 38 H 11.415865 9.845797 8.110172 7.328410 8.435429 39 H 13.575847 12.131036 10.206419 9.435257 10.422357 40 H 12.383784 11.525595 9.208666 8.423842 8.950419 41 H 9.942335 9.061683 6.785466 5.939904 6.499682 42 H 3.744548 3.338443 1.088057 2.179312 2.842148 43 H 4.130826 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575558 4.728977 5.031897 4.286621 3.005128 22 C 4.542743 5.742105 6.165864 5.524385 4.314036 23 C 6.509112 7.736570 8.338013 7.848763 6.698775 24 C 6.612706 7.740279 8.114300 7.460830 6.338339 25 C 7.918087 8.963349 9.218862 8.503307 7.448002 26 C 9.070643 10.160512 10.505126 9.842221 8.768893 27 C 10.293133 11.323671 11.579158 10.873468 9.851299 28 C 10.502794 11.427579 11.517027 10.733084 9.795348 29 C 9.532332 10.384490 10.362744 9.524636 8.637422 30 C 8.201839 9.107633 9.154064 8.336034 7.386564 31 C 11.862293 12.741463 12.770160 11.966747 11.077678 32 H 4.597013 4.653192 4.852111 4.853544 4.740929 33 H 3.998326 5.085270 6.027155 5.968573 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972877 4.910917 4.905591 3.932130 2.699609 37 H 7.368915 8.601715 9.281332 8.861159 7.728439 38 H 9.135002 10.296092 10.773663 10.186391 9.068262 39 H 11.194589 12.254200 12.567291 11.893932 10.855610 40 H 9.929307 10.678633 10.518730 9.629471 8.837186 41 H 7.500199 8.329245 8.265412 7.391352 6.490460 42 H 4.044318 4.998005 5.092083 4.169037 2.930748 43 H 4.379760 5.607714 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489015 7.726913 9.826873 9.942856 11.273785 33 H 4.648788 5.306273 6.699929 7.282969 8.733565 34 H 3.892989 4.636612 6.310916 6.641703 8.012582 35 H 6.067223 7.165140 9.292830 9.037015 10.083770 36 H 1.084451 2.091664 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722700 2.742881 2.165585 39 H 8.154907 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697411 3.880044 6.081428 5.890110 7.081453 43 H 2.828945 3.538330 5.256484 5.446285 6.767954 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422080 13.663951 13.865457 12.852368 11.528235 33 H 9.589471 10.945740 11.504637 10.809018 9.434457 34 H 9.054427 10.332295 10.679881 9.820294 8.468740 35 H 11.375084 12.405025 12.283349 11.103596 9.947102 36 H 6.241206 7.311720 7.303596 6.217304 4.921497 37 H 2.892099 4.220926 5.258385 5.288549 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245905 9.402213 9.547352 8.565562 7.282972 43 H 7.731365 8.995333 9.398627 8.628797 7.304419 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926456 4.161934 0.000000 34 H 12.066857 4.876001 3.505425 0.000000 35 H 13.494678 5.436339 6.991737 4.274675 0.000000 36 H 8.619622 6.649204 5.427861 4.527123 5.885848 37 H 6.590163 10.691902 7.331805 7.063761 10.222210 38 H 4.581906 12.432688 9.311388 8.993250 11.677586 39 H 2.669250 14.558618 11.667727 11.168306 13.400007 40 H 2.672855 13.185778 11.440785 10.317039 11.195673 41 H 4.600288 10.766881 8.997356 7.879594 9.036764 42 H 10.871571 4.586749 3.835744 4.494684 6.126285 43 H 10.777087 5.160474 2.783031 4.400325 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589296 2.240901 0.000000 39 H 8.311505 4.674706 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700720 7.058678 8.381380 10.315762 8.934379 43 H 3.403370 6.086115 7.641344 9.793938 9.193211 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829249 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7157204473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6707541836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000000005 -0.000000034 2 9 -0.000000475 -0.000000425 0.000000238 3 9 -0.000000729 0.000000151 -0.000000101 4 8 0.000000144 0.000000126 -0.000000062 5 1 0.000000189 -0.000000097 0.000000020 6 7 -0.000000227 0.000000608 -0.000000275 7 7 -0.000000527 0.000000469 -0.000000236 8 7 -0.000000298 0.000000518 -0.000000185 9 7 0.000000106 -0.000000021 -0.000000033 10 7 0.000000510 -0.000000499 0.000000195 11 6 -0.000000503 0.000000572 -0.000000324 12 6 -0.000000032 0.000000590 -0.000000197 13 6 -0.000000171 0.000000458 -0.000000229 14 6 -0.000000011 0.000000179 -0.000000056 15 6 -0.000000361 -0.000000019 0.000000034 16 6 -0.000000346 -0.000000178 0.000000043 17 6 -0.000000539 -0.000000408 0.000000116 18 6 -0.000000796 -0.000000221 0.000000162 19 6 -0.000000864 -0.000000194 0.000000111 20 6 -0.000000634 0.000000106 0.000000010 21 6 -0.000000090 0.000000099 -0.000000106 22 6 0.000000232 -0.000000022 0.000000080 23 6 0.000000674 -0.000000104 0.000000005 24 6 0.000000465 -0.000000124 0.000000080 25 6 0.000000440 -0.000000147 0.000000071 26 6 0.000000729 -0.000000221 0.000000107 27 6 0.000000744 -0.000000281 0.000000142 28 6 0.000000491 -0.000000372 0.000000142 29 6 0.000000212 -0.000000330 0.000000132 30 6 0.000000188 -0.000000253 0.000000105 31 6 0.000000499 -0.000000419 0.000000234 32 1 -0.000000708 0.000000590 -0.000000260 33 1 0.000000174 0.000000495 -0.000000218 34 1 -0.000000090 -0.000000158 0.000000083 35 1 -0.000001027 -0.000000430 0.000000218 36 1 -0.000000295 0.000000102 -0.000000046 37 1 0.000000873 -0.000000157 0.000000054 38 1 0.000000930 -0.000000179 0.000000057 39 1 0.000000958 -0.000000300 0.000000117 40 1 -0.000000007 -0.000000375 0.000000174 41 1 -0.000000033 -0.000000247 0.000000114 42 1 -0.000000350 0.000000540 -0.000000230 43 1 0.000000025 0.000000583 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001027 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000024 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 56 DE= -4.91D-11 DEPred=-2.50D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00068 0.00257 0.00536 0.00611 0.00880 Eigenvalues --- 0.01142 0.01393 0.01519 0.01591 0.01794 Eigenvalues --- 0.01826 0.01868 0.01985 0.02024 0.02059 Eigenvalues --- 0.02062 0.02124 0.02130 0.02158 0.02167 Eigenvalues --- 0.02170 0.02191 0.02196 0.02201 0.02208 Eigenvalues --- 0.02239 0.02320 0.02344 0.02449 0.02474 Eigenvalues --- 0.02497 0.03448 0.04621 0.05293 0.05540 Eigenvalues --- 0.05763 0.06313 0.06430 0.07285 0.07604 Eigenvalues --- 0.08164 0.08276 0.09345 0.12633 0.14132 Eigenvalues --- 0.15372 0.15608 0.15879 0.15912 0.15978 Eigenvalues --- 0.15997 0.16007 0.16018 0.16053 0.16134 Eigenvalues --- 0.16410 0.16602 0.19618 0.21832 0.22049 Eigenvalues --- 0.22945 0.23252 0.23280 0.23616 0.23656 Eigenvalues --- 0.24001 0.24535 0.24852 0.24928 0.24998 Eigenvalues --- 0.25068 0.25250 0.25887 0.25969 0.26186 Eigenvalues --- 0.27548 0.31736 0.33112 0.33944 0.34409 Eigenvalues --- 0.34536 0.34911 0.35034 0.35265 0.35297 Eigenvalues --- 0.35314 0.35404 0.35490 0.35539 0.35794 Eigenvalues --- 0.36033 0.36070 0.36710 0.37296 0.40319 Eigenvalues --- 0.40795 0.41093 0.41713 0.42283 0.42435 Eigenvalues --- 0.43184 0.43960 0.44867 0.45459 0.45584 Eigenvalues --- 0.46030 0.46211 0.46663 0.47139 0.48545 Eigenvalues --- 0.48678 0.51129 0.51881 0.52275 0.53122 Eigenvalues --- 0.53817 0.54413 0.54641 0.56085 0.57810 Eigenvalues --- 0.60596 0.67396 1.26183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.04410496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.78541293D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91990 0.00000 0.00000 0.00001 0.00001 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23925 0.00000 0.00000 0.00001 0.00001 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92977 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00001 0.00001 0.07610 D72 -3.12354 0.00000 0.00000 0.00001 0.00001 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 0.00000 0.00000 0.00000 -2.96712 D80 0.17258 -0.00000 0.00000 0.00000 0.00000 0.17258 D81 0.19364 0.00000 0.00000 0.00000 0.00000 0.19365 D82 -2.94985 0.00000 0.00000 0.00000 0.00000 -2.94984 D83 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.980346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083857 7.408590 1.301468 3 9 0 3.023850 10.139018 4.855565 4 8 0 2.705930 5.902437 5.080489 5 1 0 1.753010 5.744104 5.047659 6 7 0 4.790321 6.209166 1.518904 7 7 0 4.790070 8.214295 2.570603 8 7 0 4.681795 7.206343 3.464333 9 7 0 1.891371 7.702491 8.786326 10 7 0 -0.112520 9.178043 15.967682 11 6 0 4.855786 7.563844 1.423992 12 6 0 4.670873 6.022914 2.818356 13 6 0 4.425372 7.483150 4.851296 14 6 0 2.925412 7.294824 5.180926 15 6 0 2.069772 8.089613 4.135563 16 6 0 1.313787 7.389148 3.191958 17 6 0 0.638643 8.094487 2.203750 18 6 0 0.638876 9.495159 2.177038 19 6 0 1.427183 10.145331 3.095528 20 6 0 2.153031 9.479381 4.039612 21 6 0 2.572288 7.821416 6.510676 22 6 0 2.210277 7.097096 7.635762 23 6 0 1.754870 5.480948 9.399411 24 6 0 1.646975 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109501 26 6 0 1.215242 6.443643 12.212623 27 6 0 0.857598 6.921034 13.464288 28 6 0 0.557670 8.280375 13.629489 29 6 0 0.622565 9.153158 12.534082 30 6 0 0.980682 8.665581 11.286985 31 6 0 0.188199 8.776322 14.918937 32 1 0 4.962231 8.086606 0.483643 33 1 0 4.574571 5.079712 3.334960 34 1 0 1.295444 6.306356 3.159618 35 1 0 -0.023173 10.010613 1.482545 36 1 0 2.585231 8.898025 6.640210 37 1 0 1.578053 4.605298 10.009648 38 1 0 1.460633 5.391821 12.104699 39 1 0 0.812963 6.251912 14.317337 40 1 0 0.390623 10.204676 12.668830 41 1 0 1.034873 9.330063 10.431269 42 1 0 4.729550 8.509727 5.044905 43 1 0 5.000992 6.799673 5.480923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024292 5.449538 4.138074 4.679065 7 N 6.491400 5.100493 3.470611 3.998481 4.632643 8 N 5.317813 5.237397 3.644844 2.866386 3.636323 9 N 2.607648 7.746676 4.761308 4.199634 4.222802 10 N 9.350052 14.772597 11.586175 11.713421 11.598235 11 C 7.237126 4.943601 4.665105 4.555450 5.105843 12 C 5.580283 5.179624 4.879059 2.998793 3.682588 13 C 4.263134 5.739336 3.002984 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604393 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883501 2.397035 2.669618 22 C 1.781323 6.744135 4.200558 2.863966 2.956004 23 C 1.696514 8.524870 6.629817 4.442439 4.359703 24 C 2.562703 8.665291 6.088162 4.896625 4.846887 25 C 3.993159 9.902523 7.084264 6.353099 6.277999 26 C 4.687197 11.030507 8.429304 7.306326 7.219091 27 C 6.065418 12.208941 9.442361 8.645343 8.545559 28 C 6.766601 12.375446 9.301524 9.129897 9.028251 29 C 6.313870 11.389212 8.105412 8.394263 8.303378 30 C 5.003751 10.120466 6.907150 7.009426 6.932584 31 C 8.190933 13.688687 10.543686 10.554300 10.444382 32 H 8.269705 5.156699 5.204173 5.567088 6.051169 33 H 5.038794 5.591039 5.505774 2.686181 3.366892 34 H 4.796659 2.563223 4.533533 2.417099 2.022422 35 H 8.148639 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151797 2.217522 3.379474 3.629880 37 H 2.431806 9.297999 7.699153 5.220276 5.093999 38 H 4.398594 11.097865 8.805082 7.151994 7.071874 39 H 6.757446 13.097902 10.465311 9.435297 9.331050 40 H 7.149425 11.715808 8.245320 9.025122 8.935047 41 H 4.950277 9.396642 5.974857 6.570533 6.508309 42 H 4.901828 6.196346 2.366400 3.300646 4.063062 43 H 3.913211 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029613 0.000000 10 N 15.544108 14.298459 13.535391 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453435 12 C 1.318156 2.208561 1.348298 6.794355 14.343656 13 C 3.586232 2.422630 1.437373 4.685481 12.125971 14 C 4.250523 3.337089 2.457519 3.772842 11.363523 15 C 4.217152 3.140807 2.837848 4.670255 12.080816 16 C 4.034571 3.626499 3.383945 5.632827 12.978969 17 C 4.610844 4.169326 4.327234 6.712175 13.826937 18 C 5.335297 4.362100 4.820893 6.961688 13.814740 19 C 5.412009 3.913241 4.400701 6.210323 12.999949 20 C 4.899344 3.272981 3.448520 5.075145 12.145056 21 C 5.695332 4.538401 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838789 2.308627 7.765169 24 C 8.852591 7.979646 7.010185 1.343711 6.858038 25 C 10.272619 9.277850 8.369649 2.435455 5.388488 26 C 11.277935 10.434710 9.440937 3.712326 4.831186 27 C 12.596240 11.653722 10.710041 4.854142 3.507450 28 C 12.995057 11.841307 11.022357 5.056574 2.592704 29 C 12.139663 10.840686 10.125600 4.214259 3.511493 30 C 10.768600 9.523152 8.776190 2.830229 4.833904 31 C 14.398983 13.189938 12.404241 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617848 14.083708 34 H 3.862066 4.024870 3.517129 5.827878 13.201343 35 H 6.133681 5.251470 5.824787 7.895450 14.509320 36 H 6.190328 4.678729 4.164560 2.552755 9.713806 37 H 9.218665 8.870248 7.696739 3.344740 7.698454 38 H 11.127171 10.485728 9.398100 4.066488 5.633198 39 H 13.402279 12.556038 11.561423 5.818868 3.484594 40 H 12.634963 11.193344 10.589000 4.856647 3.491354 41 H 10.162364 8.782740 8.145455 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764989 11.966593 43 H 4.011318 3.242778 2.081802 4.627149 11.907005 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923127 3.573794 2.535532 1.567352 0.000000 16 C 3.962573 3.643652 3.527634 2.561685 1.397339 17 C 4.321331 4.574717 4.660746 3.838275 2.404175 18 C 4.698871 5.359550 5.053453 4.369562 2.803364 19 C 4.605804 5.252873 4.377107 3.836531 2.391772 20 C 4.220857 4.447264 3.131661 2.582917 1.395562 21 C 5.581672 4.612146 2.510356 1.473170 2.442460 22 C 6.767766 5.515052 3.578957 2.564514 3.640910 23 C 8.806898 7.218524 5.641431 4.738769 5.883230 24 C 8.974042 7.624611 5.689306 4.788990 5.792461 25 C 10.328739 9.050337 7.007740 6.153478 7.062412 26 C 11.441284 10.018515 8.097818 7.286560 8.287240 27 C 12.703049 11.343877 9.339626 8.545739 9.479454 28 C 12.959991 11.785379 9.625558 8.829254 9.615481 29 C 11.995006 10.981008 8.733583 7.926248 8.588402 30 C 10.654056 9.608271 7.394737 6.553236 7.256769 31 C 14.330737 13.194684 10.999242 10.223308 10.967818 32 H 1.081141 3.129632 4.441707 5.180735 4.658631 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155684 3.404456 3.747408 2.778409 2.175329 35 H 5.458420 6.302397 6.125855 5.454144 3.887051 36 H 5.843320 5.217540 2.930563 2.194421 2.681880 37 H 9.654533 7.955492 6.557275 5.689066 6.847416 38 H 11.415877 9.845815 8.110190 7.328412 8.435417 39 H 13.575858 12.131054 10.206438 9.435258 10.422343 40 H 12.383782 11.525602 9.208677 8.423841 8.950401 41 H 9.942332 9.061687 6.785475 5.939902 6.499665 42 H 3.744548 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005126 22 C 4.542729 5.742089 6.165848 5.524373 4.314030 23 C 6.509091 7.736543 8.337987 7.848745 6.698765 24 C 6.612684 7.740251 8.114272 7.460810 6.338328 25 C 7.918061 8.963315 9.218828 8.503282 7.447989 26 C 9.070617 10.160478 10.505091 9.842197 8.768881 27 C 10.293105 11.323633 11.579118 10.873440 9.851285 28 C 10.502764 11.427538 11.516985 10.733054 9.795332 29 C 9.532303 10.384450 10.362702 9.524606 8.637405 30 C 8.201812 9.107596 9.154025 8.336006 7.386548 31 C 11.862261 12.741420 12.770115 11.966715 11.077661 32 H 4.597016 4.653197 4.852114 4.853540 4.740922 33 H 3.998332 5.085277 6.027160 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972873 4.910912 4.905586 3.932126 2.699607 37 H 7.368891 8.601684 9.281302 8.861139 7.728429 38 H 9.134978 10.296061 10.773631 10.186370 9.068251 39 H 11.194561 12.254161 12.567252 11.893905 10.855596 40 H 9.929277 10.678592 10.518686 9.629439 8.837168 41 H 7.500172 8.329209 8.265374 7.391324 6.490444 42 H 4.044323 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607718 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021944 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159745 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489012 7.726913 9.826878 9.942859 11.273787 33 H 4.648790 5.306282 6.699946 7.282983 8.733580 34 H 3.892984 4.636600 6.310895 6.641682 8.012558 35 H 6.067215 7.165121 9.292797 9.036981 10.083728 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199339 4.841624 2.722701 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904564 4.627129 3.408401 41 H 4.473334 3.765977 4.049545 2.664149 2.147983 42 H 2.697413 3.880052 6.081443 5.890123 7.081469 43 H 2.828949 3.538344 5.256509 5.446308 6.767980 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852365 11.528233 33 H 9.589490 10.945759 11.504654 10.809031 9.434469 34 H 9.054402 10.332268 10.679853 9.820266 8.468714 35 H 11.375040 12.404976 12.283296 11.103543 9.947055 36 H 6.241207 7.311721 7.303597 6.217305 4.921497 37 H 2.892100 4.220927 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245923 9.402232 9.547370 8.565576 7.282985 43 H 7.731394 8.995363 9.398655 8.628822 7.304442 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926473 4.161934 0.000000 34 H 12.066827 4.876008 3.505435 0.000000 35 H 13.494621 5.436346 6.991743 4.274674 0.000000 36 H 8.619623 6.649198 5.427860 4.527120 5.885842 37 H 6.590163 10.691909 7.331825 7.063737 10.222174 38 H 4.581907 12.432698 9.311410 8.993227 11.677546 39 H 2.669250 14.558626 11.667749 11.168279 13.399957 40 H 2.672855 13.185772 11.440796 10.317011 11.195618 41 H 4.600288 10.766875 8.997364 7.879570 9.036719 42 H 10.871589 4.586750 3.835744 4.494689 6.126291 43 H 10.777116 5.160475 2.783030 4.400330 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240903 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547359 6.311440 4.962533 4.303520 0.000000 41 H 4.118544 4.774538 4.300161 4.962437 2.487304 42 H 2.700717 7.058695 8.381399 10.315783 8.934392 43 H 3.403370 6.086143 7.641374 9.793970 9.193234 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829268 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7161546673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6711884047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000000002 0.000000019 2 9 -0.000000488 -0.000000453 0.000000188 3 9 -0.000000695 0.000000210 -0.000000042 4 8 0.000000194 0.000000092 -0.000000058 5 1 0.000000230 -0.000000059 0.000000047 6 7 -0.000000208 0.000000508 -0.000000224 7 7 -0.000000530 0.000000633 -0.000000256 8 7 -0.000000211 0.000000524 -0.000000285 9 7 0.000000201 -0.000000102 0.000000071 10 7 0.000000524 -0.000000490 0.000000238 11 6 -0.000000511 0.000000567 -0.000000185 12 6 -0.000000077 0.000000465 -0.000000280 13 6 -0.000000172 0.000000464 -0.000000184 14 6 -0.000000153 0.000000167 -0.000000101 15 6 -0.000000353 -0.000000029 0.000000024 16 6 -0.000000282 -0.000000140 0.000000098 17 6 -0.000000548 -0.000000218 0.000000159 18 6 -0.000000856 -0.000000347 0.000000139 19 6 -0.000000883 -0.000000096 0.000000050 20 6 -0.000000686 -0.000000056 -0.000000012 21 6 -0.000000092 0.000000083 0.000000010 22 6 0.000000093 0.000000044 -0.000000070 23 6 0.000000651 -0.000000069 0.000000052 24 6 0.000000382 -0.000000113 0.000000023 25 6 0.000000457 -0.000000241 0.000000088 26 6 0.000000731 -0.000000202 0.000000059 27 6 0.000000750 -0.000000297 0.000000103 28 6 0.000000479 -0.000000331 0.000000157 29 6 0.000000195 -0.000000333 0.000000159 30 6 0.000000185 -0.000000260 0.000000122 31 6 0.000000506 -0.000000440 0.000000150 32 1 -0.000000693 0.000000596 -0.000000256 33 1 0.000000182 0.000000517 -0.000000241 34 1 -0.000000083 -0.000000174 0.000000073 35 1 -0.000000983 -0.000000432 0.000000208 36 1 -0.000000288 0.000000077 -0.000000024 37 1 0.000000925 -0.000000106 0.000000036 38 1 0.000000937 -0.000000142 0.000000062 39 1 0.000000971 -0.000000300 0.000000125 40 1 0.000000006 -0.000000388 0.000000172 41 1 -0.000000026 -0.000000239 0.000000110 42 1 -0.000000369 0.000000524 -0.000000241 43 1 0.000000032 0.000000590 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000983 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000021 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 57 DE= -3.64D-12 DEPred=-2.98D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00068 0.00244 0.00534 0.00607 0.00887 Eigenvalues --- 0.01153 0.01393 0.01516 0.01590 0.01794 Eigenvalues --- 0.01826 0.01875 0.01986 0.02027 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02158 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02201 0.02204 Eigenvalues --- 0.02235 0.02321 0.02342 0.02448 0.02475 Eigenvalues --- 0.02498 0.03444 0.04627 0.05288 0.05546 Eigenvalues --- 0.05772 0.06300 0.06424 0.07293 0.07575 Eigenvalues --- 0.08164 0.08278 0.09348 0.12636 0.14131 Eigenvalues --- 0.15384 0.15613 0.15881 0.15912 0.15978 Eigenvalues --- 0.15997 0.16007 0.16018 0.16052 0.16136 Eigenvalues --- 0.16412 0.16607 0.19633 0.21805 0.22049 Eigenvalues --- 0.22948 0.23265 0.23287 0.23622 0.23656 Eigenvalues --- 0.24004 0.24534 0.24852 0.24931 0.25004 Eigenvalues --- 0.25075 0.25254 0.25887 0.25985 0.26194 Eigenvalues --- 0.27557 0.31752 0.33139 0.33923 0.34410 Eigenvalues --- 0.34552 0.34912 0.35044 0.35268 0.35297 Eigenvalues --- 0.35314 0.35404 0.35497 0.35540 0.35795 Eigenvalues --- 0.36034 0.36066 0.36728 0.37310 0.40352 Eigenvalues --- 0.40800 0.41085 0.41725 0.42295 0.42447 Eigenvalues --- 0.43215 0.43976 0.44870 0.45465 0.45586 Eigenvalues --- 0.46013 0.46202 0.46660 0.47131 0.48558 Eigenvalues --- 0.48662 0.51144 0.51885 0.52275 0.53141 Eigenvalues --- 0.53841 0.54454 0.54669 0.56082 0.57893 Eigenvalues --- 0.60595 0.67504 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.18327715D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.83998685D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 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1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 -0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92979 0.00000 0.00000 0.00002 0.00002 -1.92977 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00002 0.00002 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07610 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00001 -0.00001 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00002 0.00002 -2.96710 D80 0.17258 0.00000 0.00000 0.00002 0.00002 0.17259 D81 0.19365 0.00000 0.00000 0.00002 0.00002 0.19366 D82 -2.94984 -0.00000 0.00000 0.00002 0.00002 -2.94983 D83 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.979210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190893 5.320777 7.767730 2 9 0 -0.083828 7.408599 1.301427 3 9 0 3.023834 10.139022 4.855568 4 8 0 2.705904 5.902441 5.080486 5 1 0 1.752983 5.744112 5.047654 6 7 0 4.790330 6.209157 1.518921 7 7 0 4.790078 8.214288 2.570616 8 7 0 4.681789 7.206337 3.464347 9 7 0 1.891352 7.702493 8.786325 10 7 0 -0.112490 9.178034 15.967698 11 6 0 4.855803 7.563834 1.424007 12 6 0 4.670868 6.022907 2.818372 13 6 0 4.425353 7.483149 4.851307 14 6 0 2.925390 7.294828 5.180925 15 6 0 2.069763 8.089618 4.135552 16 6 0 1.313790 7.389155 3.191936 17 6 0 0.638660 8.094495 2.203719 18 6 0 0.638897 9.495167 2.177006 19 6 0 1.427193 10.145337 3.095507 20 6 0 2.153026 9.479386 4.039602 21 6 0 2.572260 7.821420 6.510672 22 6 0 2.210255 7.097099 7.635759 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646967 6.822430 9.771883 25 6 0 1.277031 7.306405 11.109505 26 6 0 1.215274 6.443645 12.212631 27 6 0 0.857638 6.921034 13.464299 28 6 0 0.557685 8.280369 13.629498 29 6 0 0.622548 9.153150 12.534087 30 6 0 0.980658 8.665575 11.286988 31 6 0 0.188222 8.776314 14.918950 32 1 0 4.962261 8.086594 0.483659 33 1 0 4.574556 5.079707 3.334976 34 1 0 1.295446 6.306363 3.159596 35 1 0 -0.023138 10.010622 1.482501 36 1 0 2.585199 8.898029 6.640206 37 1 0 1.578057 4.605300 10.009651 38 1 0 1.460686 5.391829 12.104707 39 1 0 0.813028 6.251915 14.317351 40 1 0 0.390588 10.204664 12.668835 41 1 0 1.034825 9.330055 10.431269 42 1 0 4.729532 8.509725 5.044916 43 1 0 5.000965 6.799671 5.480941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165643 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787435 4.492061 4.578995 0.966543 0.000000 6 N 6.825974 5.024280 5.449547 4.138074 4.679071 7 N 6.491392 5.100484 3.470623 3.998482 4.632648 8 N 5.317801 5.237388 3.644853 2.866386 3.636326 9 N 2.607648 7.746703 4.761306 4.199633 4.222803 10 N 9.350052 14.772651 11.586175 11.713421 11.598240 11 C 7.237118 4.943589 4.665117 4.555450 5.105849 12 C 5.580270 5.179614 4.879066 2.998792 3.682591 13 C 4.263120 5.739331 3.002988 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372495 2.466033 2.536470 16 C 5.097587 2.351114 3.640562 2.777575 2.518481 17 C 6.407899 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861865 2.883499 2.397034 2.669616 22 C 1.781323 6.744154 4.200556 2.863965 2.956004 23 C 1.696514 8.524905 6.629815 4.442438 4.359709 24 C 2.562703 8.665325 6.088160 4.896624 4.846890 25 C 3.993159 9.902564 7.084262 6.353098 6.278003 26 C 4.687196 11.030557 8.429299 7.306324 7.219098 27 C 6.065417 12.208994 9.442357 8.645342 8.545566 28 C 6.766600 12.375495 9.301523 9.129896 9.028255 29 C 6.313869 11.389253 8.105416 8.394263 8.303379 30 C 5.003750 10.120501 6.907154 7.009426 6.932584 31 C 8.190932 13.688739 10.543686 10.554299 10.444386 32 H 8.269699 5.156688 5.204185 5.567089 6.051176 33 H 5.038777 5.591029 5.505779 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022432 35 H 8.148662 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151802 2.217520 3.379474 3.629876 37 H 2.431806 9.298038 7.699151 5.220276 5.094007 38 H 4.398593 11.097916 8.805072 7.151991 7.071884 39 H 6.757445 13.097960 10.465305 9.435295 9.331059 40 H 7.149425 11.715844 8.245328 9.025123 8.935046 41 H 4.950277 9.396669 5.974866 6.570534 6.508306 42 H 4.901816 6.196340 2.366404 3.300646 4.063061 43 H 3.913188 6.610163 3.930828 2.496536 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029606 0.000000 10 N 15.544100 14.298454 13.535379 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453430 12 C 1.318156 2.208561 1.348298 6.794348 14.343643 13 C 3.586232 2.422630 1.437373 4.685471 12.125956 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670266 12.080834 16 C 4.034564 3.626494 3.383939 5.632845 12.979000 17 C 4.610837 4.169320 4.327227 6.712198 13.826981 18 C 5.335292 4.362096 4.820888 6.961711 13.814787 19 C 5.412009 3.913242 4.400700 6.210341 12.999984 20 C 4.899348 3.272986 3.448523 5.075155 12.145075 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697832 5.793037 4.849855 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308627 7.765167 24 C 8.852582 7.979640 7.010174 1.343711 6.858038 25 C 10.272611 9.277843 8.369637 2.435455 5.388488 26 C 11.277919 10.434695 9.440916 3.712325 4.831186 27 C 12.596225 11.653708 10.710022 4.854141 3.507450 28 C 12.995049 11.841300 11.022345 5.056574 2.592703 29 C 12.139662 10.840688 10.125596 4.214261 3.511493 30 C 10.768599 9.523155 8.776187 2.830231 4.833904 31 C 14.398975 13.189932 12.404229 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617839 14.083690 34 H 3.862056 4.024863 3.517121 5.827895 13.201373 35 H 6.133673 5.251463 5.824780 7.895478 14.509380 36 H 6.190331 4.678734 4.164564 2.552755 9.713806 37 H 9.218653 8.870237 7.696723 3.344740 7.698452 38 H 11.127148 10.485705 9.398072 4.066485 5.633199 39 H 13.402260 12.556019 11.561398 5.818867 3.484594 40 H 12.634967 11.193352 10.589002 4.856649 3.491354 41 H 10.162371 8.782751 8.145460 2.467476 5.656102 42 H 4.210577 2.492611 2.049219 4.764979 11.966577 43 H 4.011318 3.242777 2.081802 4.627131 11.906977 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923129 3.573793 2.535530 1.567352 0.000000 16 C 3.962567 3.643646 3.527630 2.561685 1.397339 17 C 4.321324 4.574710 4.660741 3.838275 2.404175 18 C 4.698867 5.359545 5.053450 4.369562 2.803364 19 C 4.605805 5.252872 4.377105 3.836530 2.391772 20 C 4.220863 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612145 2.510354 1.473170 2.442464 22 C 6.767764 5.515045 3.578949 2.564513 3.640918 23 C 8.806890 7.218509 5.641415 4.738768 5.883243 24 C 8.974037 7.624600 5.689292 4.788989 5.792473 25 C 10.328734 9.050325 7.007726 6.153478 7.062427 26 C 11.441271 10.018495 8.097794 7.286556 8.287255 27 C 12.703037 11.343858 9.339604 8.545736 9.479470 28 C 12.959987 11.785366 9.625543 8.829254 9.615497 29 C 11.995009 10.981003 8.733576 7.926250 8.588418 30 C 10.654059 9.608267 7.394731 6.553239 7.256784 31 C 14.330733 13.194671 10.999227 10.223308 10.967836 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155676 3.404446 3.747403 2.778407 2.175329 35 H 5.458412 6.302389 6.125851 5.454144 3.887052 36 H 5.843325 5.217543 2.930566 2.194422 2.681883 37 H 9.654524 7.955475 6.557258 5.689065 6.847430 38 H 11.415856 9.845788 8.110160 7.328406 8.435430 39 H 13.575842 12.131030 10.206411 9.435255 10.422359 40 H 12.383791 11.525602 9.208677 8.423845 8.950417 41 H 9.942342 9.061690 6.785479 5.939907 6.499680 42 H 3.744548 3.338443 1.088057 2.179312 2.842148 43 H 4.130826 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575557 4.728977 5.031897 4.286621 3.005128 22 C 4.542743 5.742105 6.165865 5.524385 4.314037 23 C 6.509114 7.736572 8.338015 7.848765 6.698776 24 C 6.612706 7.740280 8.114301 7.460831 6.338340 25 C 7.918087 8.963349 9.218863 8.503308 7.448003 26 C 9.070647 10.160518 10.505131 9.842224 8.768894 27 C 10.293136 11.323676 11.579162 10.873471 9.851300 28 C 10.502793 11.427578 11.517027 10.733085 9.795349 29 C 9.532328 10.384485 10.362740 9.524635 8.637423 30 C 8.201835 9.107627 9.154059 8.336033 7.386565 31 C 11.862292 12.741463 12.770160 11.966748 11.077679 32 H 4.597012 4.653191 4.852110 4.853543 4.740928 33 H 3.998325 5.085270 6.027155 5.968572 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972877 4.910916 4.905591 3.932130 2.699609 37 H 7.368916 8.601717 9.281334 8.861160 7.728440 38 H 9.135009 10.296101 10.773671 10.186395 9.068262 39 H 11.194594 12.254207 12.567299 11.893936 10.855611 40 H 9.929301 10.678624 10.518722 9.629469 8.837187 41 H 7.500190 8.329234 8.265402 7.391348 6.490460 42 H 4.044318 4.998005 5.092082 4.169037 2.930748 43 H 4.379760 5.607714 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489015 7.726912 9.826872 9.942856 11.273784 33 H 4.648788 5.306273 6.699928 7.282968 8.733565 34 H 3.892989 4.636612 6.310918 6.641703 8.012582 35 H 6.067223 7.165141 9.292832 9.037016 10.083771 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904563 4.627129 3.408401 41 H 4.473339 3.765979 4.049544 2.664149 2.147983 42 H 2.697411 3.880044 6.081427 5.890109 7.081453 43 H 2.828945 3.538329 5.256482 5.446284 6.767954 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865458 12.852372 11.528239 33 H 9.589466 10.945736 11.504638 10.809022 9.434461 34 H 9.054431 10.332299 10.679880 9.820289 8.468735 35 H 11.375090 12.405031 12.283349 11.103590 9.947096 36 H 6.241203 7.311718 7.303597 6.217308 4.921501 37 H 2.892101 4.220926 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245898 9.402207 9.547354 8.565570 7.282981 43 H 7.731356 8.995326 9.398628 8.628805 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926457 4.161934 0.000000 34 H 12.066855 4.876001 3.505425 0.000000 35 H 13.494678 5.436338 6.991737 4.274675 0.000000 36 H 8.619624 6.649204 5.427861 4.527123 5.885848 37 H 6.590161 10.691902 7.331805 7.063762 10.222212 38 H 4.581907 12.432680 9.311380 8.993258 11.677596 39 H 2.669250 14.558613 11.667722 11.168312 13.400016 40 H 2.672855 13.185785 11.440791 10.317031 11.195664 41 H 4.600288 10.766888 8.997362 7.879585 9.036753 42 H 10.871573 4.586749 3.835745 4.494684 6.126285 43 H 10.777088 5.160474 2.783031 4.400325 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589290 2.240907 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547364 6.311436 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700721 7.058677 8.381365 10.315753 8.934394 43 H 3.403371 6.086114 7.641327 9.793927 9.193225 41 42 43 41 H 0.000000 42 H 6.583054 0.000000 43 H 6.829265 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410389 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7157300120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6707637372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000025 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2808 1351. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000000016 -0.000000027 2 9 -0.000000466 -0.000000421 0.000000241 3 9 -0.000000720 0.000000158 -0.000000085 4 8 0.000000129 0.000000109 -0.000000071 5 1 0.000000201 -0.000000098 0.000000023 6 7 -0.000000217 0.000000610 -0.000000284 7 7 -0.000000526 0.000000445 -0.000000245 8 7 -0.000000311 0.000000517 -0.000000174 9 7 0.000000106 -0.000000012 -0.000000060 10 7 0.000000510 -0.000000496 0.000000201 11 6 -0.000000504 0.000000593 -0.000000339 12 6 -0.000000030 0.000000597 -0.000000185 13 6 -0.000000175 0.000000444 -0.000000226 14 6 0.000000000 0.000000242 -0.000000070 15 6 -0.000000359 -0.000000062 0.000000046 16 6 -0.000000338 -0.000000158 0.000000043 17 6 -0.000000540 -0.000000419 0.000000116 18 6 -0.000000795 -0.000000205 0.000000169 19 6 -0.000000871 -0.000000208 0.000000097 20 6 -0.000000649 0.000000101 0.000000001 21 6 -0.000000097 0.000000091 -0.000000124 22 6 0.000000228 -0.000000004 0.000000095 23 6 0.000000674 -0.000000105 -0.000000001 24 6 0.000000465 -0.000000138 0.000000104 25 6 0.000000438 -0.000000150 0.000000076 26 6 0.000000726 -0.000000224 0.000000098 27 6 0.000000732 -0.000000268 0.000000151 28 6 0.000000488 -0.000000371 0.000000159 29 6 0.000000214 -0.000000328 0.000000150 30 6 0.000000196 -0.000000258 0.000000101 31 6 0.000000506 -0.000000430 0.000000203 32 1 -0.000000706 0.000000590 -0.000000263 33 1 0.000000171 0.000000497 -0.000000213 34 1 -0.000000091 -0.000000155 0.000000087 35 1 -0.000001024 -0.000000437 0.000000223 36 1 -0.000000298 0.000000103 -0.000000045 37 1 0.000000876 -0.000000157 0.000000053 38 1 0.000000923 -0.000000179 0.000000056 39 1 0.000000955 -0.000000299 0.000000112 40 1 -0.000000001 -0.000000376 0.000000173 41 1 -0.000000028 -0.000000243 0.000000111 42 1 -0.000000350 0.000000533 -0.000000233 43 1 0.000000027 0.000000585 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001024 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000026 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 58 DE= 1.77D-11 DEPred=-2.98D-12 R=-5.95D+00 Trust test=-5.95D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00069 0.00262 0.00536 0.00610 0.00878 Eigenvalues --- 0.01148 0.01392 0.01517 0.01593 0.01794 Eigenvalues --- 0.01826 0.01880 0.01984 0.02024 0.02059 Eigenvalues --- 0.02063 0.02124 0.02130 0.02158 0.02168 Eigenvalues --- 0.02170 0.02190 0.02196 0.02202 0.02206 Eigenvalues --- 0.02238 0.02321 0.02345 0.02448 0.02474 Eigenvalues --- 0.02497 0.03448 0.04621 0.05293 0.05542 Eigenvalues --- 0.05761 0.06313 0.06429 0.07282 0.07606 Eigenvalues --- 0.08164 0.08281 0.09347 0.12640 0.14131 Eigenvalues --- 0.15352 0.15601 0.15881 0.15911 0.15978 Eigenvalues --- 0.15997 0.16007 0.16018 0.16051 0.16135 Eigenvalues --- 0.16420 0.16590 0.19618 0.21805 0.22047 Eigenvalues --- 0.22944 0.23259 0.23271 0.23620 0.23657 Eigenvalues --- 0.24001 0.24543 0.24854 0.24929 0.24994 Eigenvalues --- 0.25080 0.25256 0.25886 0.25975 0.26186 Eigenvalues --- 0.27566 0.31756 0.33152 0.33944 0.34408 Eigenvalues --- 0.34574 0.34912 0.35039 0.35265 0.35296 Eigenvalues --- 0.35314 0.35404 0.35495 0.35539 0.35795 Eigenvalues --- 0.36035 0.36079 0.36720 0.37286 0.40324 Eigenvalues --- 0.40787 0.41084 0.41720 0.42306 0.42450 Eigenvalues --- 0.43208 0.43979 0.44868 0.45463 0.45586 Eigenvalues --- 0.46003 0.46199 0.46656 0.47119 0.48577 Eigenvalues --- 0.48655 0.51120 0.51878 0.52275 0.53127 Eigenvalues --- 0.53837 0.54456 0.54660 0.56081 0.57915 Eigenvalues --- 0.60576 0.67596 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.14944612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.90887421D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91990 0.00000 0.00000 0.00001 0.00001 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00001 0.00001 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 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0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07610 D72 -3.12354 0.00000 0.00000 0.00001 0.00001 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00005 -0.00005 -2.96715 D80 0.17259 -0.00000 0.00000 -0.00004 -0.00004 0.17255 D81 0.19366 -0.00000 0.00000 -0.00005 -0.00005 0.19362 D82 -2.94983 -0.00000 0.00000 -0.00005 -0.00005 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.123134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320774 7.767732 2 9 0 -0.083855 7.408574 1.301466 3 9 0 3.023836 10.139020 4.855564 4 8 0 2.705937 5.902437 5.080490 5 1 0 1.753018 5.744100 5.047658 6 7 0 4.790329 6.209174 1.518906 7 7 0 4.790067 8.214304 2.570603 8 7 0 4.681796 7.206351 3.464334 9 7 0 1.891368 7.702489 8.786325 10 7 0 -0.112512 9.178047 15.967683 11 6 0 4.855787 7.563852 1.423992 12 6 0 4.670881 6.022922 2.818358 13 6 0 4.425371 7.483159 4.851296 14 6 0 2.925412 7.294825 5.180927 15 6 0 2.069769 8.089609 4.135563 16 6 0 1.313788 7.389140 3.191957 17 6 0 0.638640 8.094475 2.203748 18 6 0 0.638866 9.495147 2.177036 19 6 0 1.427170 10.145324 3.095526 20 6 0 2.153021 9.479378 4.039611 21 6 0 2.572285 7.821417 6.510676 22 6 0 2.210277 7.097096 7.635762 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646974 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215210 6.443637 12.212618 27 6 0 0.857569 6.921028 13.464282 28 6 0 0.557673 8.280376 13.629489 29 6 0 0.622598 9.153165 12.534088 30 6 0 0.980713 8.665586 11.286992 31 6 0 0.188205 8.776325 14.918938 32 1 0 4.962230 8.086613 0.483644 33 1 0 4.574584 5.079720 3.334962 34 1 0 1.295451 6.306348 3.159617 35 1 0 -0.023185 10.010597 1.482542 36 1 0 2.585225 8.898026 6.640209 37 1 0 1.578060 4.605296 10.009648 38 1 0 1.460573 5.391809 12.104689 39 1 0 0.812909 6.251903 14.317327 40 1 0 0.390682 10.204688 12.668841 41 1 0 1.034927 9.330072 10.431280 42 1 0 4.729544 8.509737 5.044905 43 1 0 5.000994 6.799685 5.480924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165617 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492051 4.578996 0.966543 0.000000 6 N 6.825985 5.024292 5.449539 4.138074 4.679065 7 N 6.491401 5.100492 3.470612 3.998481 4.632643 8 N 5.317815 5.237396 3.644845 2.866386 3.636322 9 N 2.607648 7.746677 4.761307 4.199634 4.222803 10 N 9.350054 14.772602 11.586170 11.713422 11.598239 11 C 7.237127 4.943601 4.665106 4.555450 5.105842 12 C 5.580284 5.179624 4.879059 2.998793 3.682587 13 C 4.263135 5.739336 3.002984 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097568 2.351114 3.640562 2.777575 2.518473 17 C 6.407877 1.344088 4.111137 4.165860 3.854079 18 C 7.147736 2.375444 3.643785 5.060671 4.853057 19 C 6.759371 3.604393 2.376366 4.855658 4.825740 20 C 5.585187 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861858 2.883501 2.397035 2.669619 22 C 1.781323 6.744135 4.200557 2.863967 2.956005 23 C 1.696514 8.524868 6.629816 4.442439 4.359703 24 C 2.562703 8.665291 6.088162 4.896626 4.846888 25 C 3.993160 9.902524 7.084262 6.353100 6.278001 26 C 4.687197 11.030498 8.429307 7.306327 7.219088 27 C 6.065418 12.208934 9.442363 8.645344 8.545558 28 C 6.766602 12.375449 9.301521 9.129897 9.028254 29 C 6.313871 11.389226 8.105405 8.394263 8.303385 30 C 5.003752 10.120479 6.907143 7.009426 6.932591 31 C 8.190934 13.688692 10.543682 10.554301 10.444386 32 H 8.269705 5.156699 5.204174 5.567089 6.051169 33 H 5.038795 5.591039 5.505775 2.686181 3.366892 34 H 4.796658 2.563223 4.533533 2.417099 2.022421 35 H 8.148637 2.609022 4.547319 6.104942 5.836775 36 H 3.771409 6.151799 2.217522 3.379474 3.629881 37 H 2.431806 9.297997 7.699152 5.220276 5.093999 38 H 4.398594 11.097847 8.805090 7.151996 7.071868 39 H 6.757446 13.097889 10.465315 9.435297 9.331046 40 H 7.149427 11.715829 8.245308 9.025123 8.935056 41 H 4.950279 9.396666 5.974844 6.570534 6.508321 42 H 4.901830 6.196346 2.366400 3.300646 4.063061 43 H 3.913213 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029613 0.000000 10 N 15.544106 14.298456 13.535387 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343654 13 C 3.586232 2.422630 1.437373 4.685481 12.125967 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140807 2.837848 4.670255 12.080816 16 C 4.034571 3.626499 3.383945 5.632827 12.978971 17 C 4.610845 4.169326 4.327233 6.712176 13.826940 18 C 5.335298 4.362101 4.820893 6.961688 13.814741 19 C 5.412010 3.913242 4.400701 6.210323 12.999949 20 C 4.899345 3.272982 3.448521 5.075145 12.145055 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849862 1.338656 8.896438 23 C 8.476242 7.957152 6.838790 2.308627 7.765171 24 C 8.852591 7.979647 7.010186 1.343711 6.858038 25 C 10.272619 9.277850 8.369649 2.435455 5.388488 26 C 11.277940 10.434717 9.440944 3.712328 4.831186 27 C 12.596244 11.653727 10.710046 4.854143 3.507450 28 C 12.995056 11.841305 11.022355 5.056573 2.592703 29 C 12.139658 10.840678 10.125592 4.214257 3.511493 30 C 10.768595 9.523144 8.776181 2.830226 4.833904 31 C 14.398982 13.189935 12.404238 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617849 14.083706 34 H 3.862066 4.024869 3.517128 5.827879 13.201347 35 H 6.133682 5.251470 5.824787 7.895450 14.509322 36 H 6.190328 4.678728 4.164560 2.552755 9.713803 37 H 9.218666 8.870249 7.696739 3.344740 7.698459 38 H 11.127181 10.485743 9.398116 4.066493 5.633198 39 H 13.402286 12.556047 11.561432 5.818870 3.484595 40 H 12.634955 11.193330 10.588986 4.856643 3.491354 41 H 10.162356 8.782725 8.145439 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764989 11.966588 43 H 4.011318 3.242778 2.081802 4.627149 11.907001 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573795 2.535532 1.567352 0.000000 16 C 3.962573 3.643653 3.527634 2.561685 1.397339 17 C 4.321331 4.574718 4.660745 3.838275 2.404175 18 C 4.698872 5.359551 5.053453 4.369562 2.803364 19 C 4.605805 5.252873 4.377107 3.836531 2.391772 20 C 4.220858 4.447265 3.131661 2.582917 1.395562 21 C 5.581672 4.612146 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578958 2.564514 3.640909 23 C 8.806899 7.218525 5.641433 4.738769 5.883229 24 C 8.974043 7.624612 5.689307 4.788991 5.792460 25 C 10.328740 9.050337 7.007740 6.153478 7.062412 26 C 11.441290 10.018521 8.097826 7.286562 8.287238 27 C 12.703053 11.343881 9.339633 8.545741 9.479453 28 C 12.959990 11.785378 9.625555 8.829253 9.615481 29 C 11.995000 10.981002 8.733572 7.926245 8.588404 30 C 10.654050 9.608265 7.394727 6.553233 7.256771 31 C 14.330735 13.194682 10.999239 10.223307 10.967818 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155683 3.404456 3.747407 2.778409 2.175329 35 H 5.458421 6.302397 6.125855 5.454144 3.887051 36 H 5.843320 5.217540 2.930562 2.194421 2.681881 37 H 9.654534 7.955492 6.557276 5.689066 6.847415 38 H 11.415889 9.845827 8.110208 7.328418 8.435415 39 H 13.575866 12.131061 10.206449 9.435261 10.422340 40 H 12.383771 11.525592 9.208661 8.423836 8.950404 41 H 9.942321 9.061676 6.785457 5.939897 6.499669 42 H 3.744548 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542729 5.742088 6.165847 5.524372 4.314029 23 C 6.509089 7.736541 8.337985 7.848743 6.698764 24 C 6.612683 7.740251 8.114271 7.460809 6.338328 25 C 7.918062 8.963316 9.218828 8.503282 7.447988 26 C 9.070613 10.160471 10.505084 9.842193 8.768880 27 C 10.293101 11.323627 11.579113 10.873437 9.851283 28 C 10.502766 11.427540 11.516986 10.733053 9.795331 29 C 9.532310 10.384460 10.362710 9.524608 8.637404 30 C 8.201819 9.107606 9.154033 8.336009 7.386548 31 C 11.862263 12.741423 12.770116 11.966714 11.077660 32 H 4.597017 4.653198 4.852115 4.853542 4.740923 33 H 3.998332 5.085277 6.027160 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368890 8.601683 9.281301 8.861137 7.728427 38 H 9.134969 10.296048 10.773620 10.186365 9.068252 39 H 11.194554 12.254151 12.567243 11.893900 10.855595 40 H 9.929288 10.678607 10.518699 9.629444 8.837167 41 H 7.500185 8.329227 8.265390 7.391331 6.490444 42 H 4.044323 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544523 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742947 6.616581 5.695429 4.225874 32 H 6.489012 7.726913 9.826879 9.942859 11.273787 33 H 4.648790 5.306282 6.699947 7.282984 8.733581 34 H 3.892985 4.636600 6.310894 6.641682 8.012559 35 H 6.067215 7.165121 9.292795 9.036980 10.083727 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199345 4.841629 2.722698 2.742882 2.165586 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408401 41 H 4.473327 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081445 5.890124 7.081468 43 H 2.828949 3.538345 5.256512 5.446309 6.767980 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422092 13.663960 13.865458 12.852359 11.528227 33 H 9.589495 10.945764 11.504654 10.809026 9.434464 34 H 9.054397 10.332265 10.679856 9.820275 8.468723 35 H 11.375032 12.404969 12.283297 11.103553 9.947065 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245934 9.402240 9.547366 8.565563 7.282971 43 H 7.731405 8.995371 9.398652 8.628808 7.304428 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926472 4.161934 0.000000 34 H 12.066830 4.876008 3.505435 0.000000 35 H 13.494623 5.436348 6.991744 4.274674 0.000000 36 H 8.619621 6.649198 5.427860 4.527121 5.885843 37 H 6.590167 10.691909 7.331825 7.063736 10.222172 38 H 4.581906 12.432709 9.311421 8.993217 11.677532 39 H 2.669250 14.558633 11.667756 11.168271 13.399945 40 H 2.672855 13.185762 11.440787 10.317024 11.195635 41 H 4.600288 10.766864 8.997354 7.879585 9.036738 42 H 10.871585 4.586750 3.835744 4.494689 6.126291 43 H 10.777112 5.160475 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589305 2.240893 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547349 6.311446 4.962533 4.303520 0.000000 41 H 4.118532 4.774544 4.300161 4.962436 2.487304 42 H 2.700716 7.058696 8.381420 10.315796 8.934371 43 H 3.403369 6.086145 7.641397 9.793984 9.193213 41 42 43 41 H 0.000000 42 H 6.583022 0.000000 43 H 6.829244 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7161261461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6711598995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000049 -0.000029 0.000017 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2473 1682. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3229 1779. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 0.000000015 -0.000000016 2 9 -0.000000500 -0.000000457 0.000000182 3 9 -0.000000721 0.000000187 -0.000000072 4 8 0.000000209 0.000000109 -0.000000061 5 1 0.000000212 -0.000000057 0.000000047 6 7 -0.000000213 0.000000508 -0.000000226 7 7 -0.000000529 0.000000625 -0.000000248 8 7 -0.000000212 0.000000522 -0.000000277 9 7 0.000000187 -0.000000119 0.000000091 10 7 0.000000519 -0.000000492 0.000000237 11 6 -0.000000513 0.000000572 -0.000000196 12 6 -0.000000080 0.000000476 -0.000000263 13 6 -0.000000157 0.000000473 -0.000000179 14 6 -0.000000182 0.000000108 -0.000000065 15 6 -0.000000341 0.000000038 0.000000000 16 6 -0.000000294 -0.000000156 0.000000083 17 6 -0.000000548 -0.000000227 0.000000165 18 6 -0.000000855 -0.000000364 0.000000130 19 6 -0.000000858 -0.000000085 0.000000090 20 6 -0.000000655 -0.000000051 0.000000005 21 6 -0.000000087 0.000000072 0.000000038 22 6 0.000000150 0.000000042 -0.000000096 23 6 0.000000659 -0.000000063 0.000000056 24 6 0.000000385 -0.000000085 0.000000015 25 6 0.000000459 -0.000000220 0.000000076 26 6 0.000000736 -0.000000198 0.000000080 27 6 0.000000758 -0.000000265 0.000000111 28 6 0.000000483 -0.000000333 0.000000143 29 6 0.000000184 -0.000000356 0.000000167 30 6 0.000000171 -0.000000260 0.000000132 31 6 0.000000512 -0.000000444 0.000000135 32 1 -0.000000695 0.000000597 -0.000000262 33 1 0.000000181 0.000000514 -0.000000243 34 1 -0.000000084 -0.000000179 0.000000075 35 1 -0.000000993 -0.000000422 0.000000196 36 1 -0.000000291 0.000000071 -0.000000033 37 1 0.000000909 -0.000000121 0.000000046 38 1 0.000000952 -0.000000151 0.000000058 39 1 0.000000975 -0.000000299 0.000000125 40 1 -0.000000001 -0.000000398 0.000000170 41 1 -0.000000035 -0.000000246 0.000000109 42 1 -0.000000368 0.000000532 -0.000000242 43 1 0.000000027 0.000000589 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000993 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000023 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 59 DE= -9.09D-12 DEPred=-6.12D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00240 0.00536 0.00610 0.00890 Eigenvalues --- 0.01148 0.01393 0.01519 0.01591 0.01794 Eigenvalues --- 0.01826 0.01882 0.01993 0.02030 0.02061 Eigenvalues --- 0.02063 0.02124 0.02130 0.02156 0.02168 Eigenvalues --- 0.02169 0.02191 0.02196 0.02201 0.02207 Eigenvalues --- 0.02238 0.02322 0.02343 0.02448 0.02474 Eigenvalues --- 0.02498 0.03451 0.04630 0.05288 0.05545 Eigenvalues --- 0.05784 0.06302 0.06428 0.07303 0.07574 Eigenvalues --- 0.08164 0.08281 0.09349 0.12640 0.14126 Eigenvalues --- 0.15376 0.15615 0.15881 0.15913 0.15978 Eigenvalues --- 0.15997 0.16007 0.16018 0.16051 0.16137 Eigenvalues --- 0.16419 0.16622 0.19616 0.21802 0.22047 Eigenvalues --- 0.22949 0.23269 0.23286 0.23624 0.23659 Eigenvalues --- 0.24004 0.24540 0.24847 0.24928 0.25002 Eigenvalues --- 0.25088 0.25253 0.25888 0.26005 0.26191 Eigenvalues --- 0.27574 0.31774 0.33144 0.33941 0.34408 Eigenvalues --- 0.34576 0.34911 0.35053 0.35268 0.35300 Eigenvalues --- 0.35314 0.35405 0.35498 0.35540 0.35797 Eigenvalues --- 0.36036 0.36081 0.36731 0.37317 0.40364 Eigenvalues --- 0.40807 0.41075 0.41723 0.42310 0.42453 Eigenvalues --- 0.43255 0.43981 0.44873 0.45469 0.45599 Eigenvalues --- 0.46003 0.46195 0.46663 0.47118 0.48588 Eigenvalues --- 0.48652 0.51122 0.51878 0.52271 0.53144 Eigenvalues --- 0.53857 0.54442 0.54646 0.56077 0.57913 Eigenvalues --- 0.60566 0.67608 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.29845994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34901 0.65099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 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1.78332 -0.00000 -0.00000 0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.583387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767732 2 9 0 -0.083849 7.408592 1.301456 3 9 0 3.023845 10.139019 4.855566 4 8 0 2.705923 5.902438 5.080488 5 1 0 1.753002 5.744106 5.047657 6 7 0 4.790325 6.209164 1.518909 7 7 0 4.790072 8.214293 2.570606 8 7 0 4.681793 7.206341 3.464337 9 7 0 1.891365 7.702491 8.786325 10 7 0 -0.112511 9.178041 15.967687 11 6 0 4.855791 7.563841 1.423996 12 6 0 4.670872 6.022913 2.818361 13 6 0 4.425366 7.483150 4.851299 14 6 0 2.925406 7.294825 5.180926 15 6 0 2.069769 8.089614 4.135560 16 6 0 1.313787 7.389149 3.191951 17 6 0 0.638647 8.094489 2.203741 18 6 0 0.638881 9.495161 2.177029 19 6 0 1.427185 10.145333 3.095522 20 6 0 2.153029 9.479382 4.039609 21 6 0 2.572279 7.821417 6.510675 22 6 0 2.210271 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646973 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215249 6.443643 12.212625 27 6 0 0.857608 6.921033 13.464291 28 6 0 0.557674 8.280373 13.629491 29 6 0 0.622562 9.153156 12.534083 30 6 0 0.980677 8.665580 11.286986 31 6 0 0.188206 8.776320 14.918941 32 1 0 4.962240 8.086603 0.483648 33 1 0 4.574568 5.079711 3.334964 34 1 0 1.295445 6.306358 3.159612 35 1 0 -0.023164 10.010615 1.482532 36 1 0 2.585221 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009649 38 1 0 1.460645 5.391823 12.104701 39 1 0 0.812979 6.251913 14.317340 40 1 0 0.390617 10.204673 12.668832 41 1 0 1.034862 9.330061 10.431270 42 1 0 4.729544 8.509727 5.044908 43 1 0 5.000984 6.799673 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449541 4.138074 4.679068 7 N 6.491397 5.100491 3.470615 3.998482 4.632645 8 N 5.317810 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222802 10 N 9.350052 14.772612 11.586175 11.713421 11.598236 11 C 7.237124 4.943598 4.665109 4.555450 5.105845 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956004 23 C 1.696514 8.524880 6.629816 4.442438 4.359704 24 C 2.562703 8.665301 6.088162 4.896625 4.846888 25 C 3.993159 9.902535 7.084263 6.353099 6.278000 26 C 4.687197 11.030521 8.429303 7.306326 7.219092 27 C 6.065418 12.208956 9.442360 8.645343 8.545561 28 C 6.766601 12.375460 9.301523 9.129897 9.028252 29 C 6.313870 11.389224 8.105413 8.394263 8.303379 30 C 5.003751 10.120476 6.907151 7.009426 6.932584 31 C 8.190933 13.688702 10.543686 10.554300 10.444383 32 H 8.269703 5.156697 5.204177 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217522 3.379474 3.629879 37 H 2.431806 9.298010 7.699152 5.220276 5.094001 38 H 4.398594 11.097878 8.805079 7.151994 7.071876 39 H 6.757445 13.097917 10.465310 9.435296 9.331052 40 H 7.149425 11.715819 8.245322 9.025123 8.935047 41 H 4.950277 9.396651 5.974859 6.570534 6.508309 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298458 13.535387 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343652 13 C 3.586232 2.422630 1.437373 4.685478 12.125966 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383944 5.632832 12.978978 17 C 4.610843 4.169325 4.327232 6.712182 13.826949 18 C 5.335296 4.362100 4.820892 6.961694 13.814753 19 C 5.412009 3.913242 4.400701 6.210328 12.999959 20 C 4.899346 3.272982 3.448521 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765168 24 C 8.852588 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277931 10.434706 9.440931 3.712326 4.831186 27 C 12.596236 11.653718 10.710036 4.854142 3.507450 28 C 12.995055 11.841305 11.022353 5.056574 2.592703 29 C 12.139663 10.840686 10.125599 4.214260 3.511493 30 C 10.768600 9.523153 8.776188 2.830230 4.833904 31 C 14.398981 13.189936 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617846 14.083703 34 H 3.862064 4.024868 3.517127 5.827883 13.201352 35 H 6.133680 5.251468 5.824785 7.895457 14.509337 36 H 6.190329 4.678730 4.164561 2.552755 9.713806 37 H 9.218662 8.870245 7.696734 3.344740 7.698454 38 H 11.127165 10.485723 9.398093 4.066488 5.633198 39 H 13.402274 12.556033 11.561416 5.818868 3.484594 40 H 12.634964 11.193345 10.589000 4.856647 3.491354 41 H 10.162366 8.782743 8.145455 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966588 43 H 4.011318 3.242778 2.081802 4.627144 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660745 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641427 4.738769 5.883233 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062416 26 C 11.441281 10.018510 8.097812 7.286559 8.287244 27 C 12.703046 11.343872 9.339620 8.545738 9.479459 28 C 12.959990 11.785375 9.625553 8.829254 9.615485 29 C 11.995007 10.981006 8.733580 7.926248 8.588407 30 C 10.654056 9.608270 7.394735 6.553237 7.256773 31 C 14.330736 13.194680 10.999238 10.223308 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404454 3.747407 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557270 5.689066 6.847420 38 H 11.415872 9.845808 8.110183 7.328410 8.435420 39 H 13.575854 12.131047 10.206431 9.435258 10.422347 40 H 12.383784 11.525601 9.208676 8.423842 8.950406 41 H 9.942334 9.061688 6.785475 5.939903 6.499670 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542733 5.742093 6.165853 5.524376 4.314032 23 C 6.509097 7.736551 8.337995 7.848750 6.698768 24 C 6.612690 7.740259 8.114280 7.460816 6.338331 25 C 7.918068 8.963325 9.218838 8.503290 7.447993 26 C 9.070626 10.160489 10.505102 9.842205 8.768885 27 C 10.293114 11.323645 11.579130 10.873449 9.851289 28 C 10.502772 11.427550 11.516997 10.733063 9.795337 29 C 9.532310 10.384460 10.362713 9.524614 8.637410 30 C 8.201819 9.107606 9.154035 8.336014 7.386553 31 C 11.862270 12.741432 12.770128 11.966724 11.077666 32 H 4.597016 4.653197 4.852114 4.853542 4.740924 33 H 3.998330 5.085275 6.027159 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368898 8.601694 9.281311 8.861145 7.728432 38 H 9.134986 10.296072 10.773642 10.186377 9.068255 39 H 11.194570 12.254174 12.567265 11.893913 10.855600 40 H 9.929284 10.678602 10.518697 9.629447 8.837173 41 H 7.500178 8.329217 8.265383 7.391331 6.490448 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892985 4.636603 6.310901 6.641688 8.012565 35 H 6.067217 7.165127 9.292807 9.036991 10.083740 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722701 2.742881 2.165585 39 H 8.154907 6.878246 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081464 43 H 2.828948 3.538340 5.256501 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663954 13.865459 12.852367 11.528234 33 H 9.589483 10.945753 11.504649 10.809028 9.434466 34 H 9.054410 10.332277 10.679861 9.820273 8.468720 35 H 11.375054 12.404991 12.283311 11.103557 9.947067 36 H 6.241206 7.311720 7.303597 6.217305 4.921498 37 H 2.892100 4.220927 5.258385 5.288548 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245917 9.402225 9.547365 8.565574 7.282983 43 H 7.731384 8.995353 9.398647 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066835 4.876007 3.505433 0.000000 35 H 13.494637 5.436345 6.991742 4.274674 0.000000 36 H 8.619623 6.649200 5.427860 4.527121 5.885843 37 H 6.590163 10.691907 7.331819 7.063744 10.222185 38 H 4.581907 12.432694 9.311402 8.993235 11.677559 39 H 2.669250 14.558623 11.667741 11.168288 13.399973 40 H 2.672855 13.185776 11.440794 10.317017 11.195632 41 H 4.600288 10.766878 8.997363 7.879575 9.036729 42 H 10.871584 4.586750 3.835744 4.494688 6.126290 43 H 10.777108 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118545 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058689 8.381390 10.315775 8.934392 43 H 3.403370 6.086134 7.641362 9.793958 9.193230 41 42 43 41 H 0.000000 42 H 6.583048 0.000000 43 H 6.829266 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160134506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710471879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000030 0.000018 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 0.000000002 0.000000002 2 9 -0.000000479 -0.000000436 0.000000213 3 9 -0.000000689 0.000000205 -0.000000053 4 8 0.000000204 0.000000123 -0.000000053 5 1 0.000000187 -0.000000085 0.000000036 6 7 -0.000000219 0.000000561 -0.000000252 7 7 -0.000000538 0.000000557 -0.000000228 8 7 -0.000000222 0.000000541 -0.000000260 9 7 0.000000183 -0.000000033 0.000000021 10 7 0.000000524 -0.000000499 0.000000206 11 6 -0.000000506 0.000000546 -0.000000231 12 6 -0.000000066 0.000000527 -0.000000246 13 6 -0.000000174 0.000000464 -0.000000228 14 6 -0.000000101 0.000000199 -0.000000097 15 6 -0.000000375 -0.000000050 0.000000000 16 6 -0.000000295 -0.000000153 0.000000087 17 6 -0.000000533 -0.000000265 0.000000155 18 6 -0.000000827 -0.000000286 0.000000165 19 6 -0.000000905 -0.000000179 0.000000037 20 6 -0.000000685 0.000000002 -0.000000012 21 6 -0.000000081 0.000000086 -0.000000042 22 6 0.000000125 -0.000000006 0.000000001 23 6 0.000000664 -0.000000124 0.000000029 24 6 0.000000404 -0.000000118 0.000000032 25 6 0.000000446 -0.000000203 0.000000101 26 6 0.000000724 -0.000000219 0.000000086 27 6 0.000000744 -0.000000308 0.000000110 28 6 0.000000483 -0.000000359 0.000000159 29 6 0.000000207 -0.000000318 0.000000143 30 6 0.000000196 -0.000000250 0.000000094 31 6 0.000000489 -0.000000412 0.000000226 32 1 -0.000000699 0.000000592 -0.000000253 33 1 0.000000184 0.000000497 -0.000000233 34 1 -0.000000086 -0.000000156 0.000000075 35 1 -0.000000987 -0.000000440 0.000000222 36 1 -0.000000291 0.000000089 -0.000000029 37 1 0.000000905 -0.000000128 0.000000050 38 1 0.000000932 -0.000000161 0.000000055 39 1 0.000000960 -0.000000303 0.000000126 40 1 0.000000004 -0.000000368 0.000000177 41 1 -0.000000022 -0.000000238 0.000000107 42 1 -0.000000368 0.000000527 -0.000000233 43 1 0.000000035 0.000000581 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000987 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000012 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 60 DE= 9.09D-12 DEPred=-9.58D-12 R=-9.49D-01 Trust test=-9.49D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00066 0.00268 0.00535 0.00609 0.00877 Eigenvalues --- 0.01150 0.01392 0.01516 0.01593 0.01794 Eigenvalues --- 0.01825 0.01876 0.01983 0.02024 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02158 0.02168 Eigenvalues --- 0.02170 0.02188 0.02196 0.02201 0.02204 Eigenvalues --- 0.02237 0.02321 0.02347 0.02448 0.02475 Eigenvalues --- 0.02498 0.03451 0.04618 0.05296 0.05545 Eigenvalues --- 0.05763 0.06309 0.06427 0.07287 0.07597 Eigenvalues --- 0.08164 0.08286 0.09349 0.12638 0.14127 Eigenvalues --- 0.15338 0.15595 0.15880 0.15907 0.15978 Eigenvalues --- 0.15997 0.16007 0.16019 0.16050 0.16138 Eigenvalues --- 0.16427 0.16595 0.19623 0.21786 0.22046 Eigenvalues --- 0.22942 0.23242 0.23281 0.23624 0.23657 Eigenvalues --- 0.24005 0.24544 0.24860 0.24933 0.24997 Eigenvalues --- 0.25088 0.25254 0.25884 0.25990 0.26180 Eigenvalues --- 0.27582 0.31784 0.33156 0.33930 0.34409 Eigenvalues --- 0.34576 0.34914 0.35037 0.35266 0.35295 Eigenvalues --- 0.35313 0.35404 0.35498 0.35539 0.35797 Eigenvalues --- 0.36037 0.36077 0.36737 0.37276 0.40301 Eigenvalues --- 0.40822 0.41077 0.41729 0.42310 0.42451 Eigenvalues --- 0.43213 0.43986 0.44871 0.45465 0.45612 Eigenvalues --- 0.45987 0.46188 0.46654 0.47095 0.48602 Eigenvalues --- 0.48659 0.51133 0.51885 0.52276 0.53119 Eigenvalues --- 0.53859 0.54473 0.54679 0.56076 0.57977 Eigenvalues --- 0.60568 0.67590 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.22278532D-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: 0.70203 0.29797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 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0.00000 2.10388 A60 2.07340 0.00000 -0.00000 0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 -0.00000 0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 -0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 0.00000 2.10528 A71 2.07521 0.00000 -0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D4 3.11872 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0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 -0.00000 -0.00000 0.00000 0.00000 0.12737 D46 -3.00617 -0.00000 -0.00000 0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00000 0.00000 0.00000 -1.92978 D48 1.21986 -0.00000 -0.00000 0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 -0.00000 0.00000 0.00000 2.26744 D50 -0.86610 -0.00000 -0.00000 0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 -0.00000 0.00000 0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 0.00000 0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 -0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10057 D65 0.09675 0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 -0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 0.00000 -0.04712 D71 0.07610 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 -0.00001 0.00000 -0.00001 -2.96713 D80 0.17258 -0.00000 -0.00001 -0.00000 -0.00001 0.17257 D81 0.19365 -0.00000 -0.00001 -0.00000 -0.00001 0.19364 D82 -2.94984 -0.00000 -0.00001 -0.00000 -0.00001 -2.94985 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.155374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083845 7.408586 1.301451 3 9 0 3.023837 10.139020 4.855565 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570608 8 7 0 4.681793 7.206345 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112504 9.178041 15.967689 11 6 0 4.855794 7.563844 1.423998 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425364 7.483154 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135558 16 6 0 1.313788 7.389147 3.191949 17 6 0 0.638648 8.094485 2.203737 18 6 0 0.638879 9.495157 2.177024 19 6 0 1.427180 10.145330 3.095519 20 6 0 2.153024 9.479381 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277030 7.306404 11.109503 26 6 0 1.215239 6.443641 12.212624 27 6 0 0.857600 6.921031 13.464290 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622574 9.153158 12.534087 30 6 0 0.980687 8.665581 11.286989 31 6 0 0.188211 8.776320 14.918942 32 1 0 4.962243 8.086605 0.483650 33 1 0 4.574571 5.079714 3.334967 34 1 0 1.295448 6.306355 3.159609 35 1 0 -0.023166 10.010609 1.482527 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460625 5.391818 12.104697 39 1 0 0.812963 6.251909 14.317338 40 1 0 0.390638 10.204677 12.668837 41 1 0 1.034880 9.330064 10.431274 42 1 0 4.729540 8.509731 5.044909 43 1 0 5.000982 6.799677 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825981 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772620 11.586173 11.713422 11.598239 11 C 7.237124 4.943597 4.665110 4.555450 5.105846 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846889 25 C 3.993159 9.902540 7.084263 6.353099 6.278002 26 C 4.687197 11.030522 8.429304 7.306326 7.219092 27 C 6.065418 12.208958 9.442360 8.645343 8.545561 28 C 6.766601 12.375466 9.301522 9.129897 9.028254 29 C 6.313870 11.389234 8.105410 8.394263 8.303382 30 C 5.003751 10.120486 6.907148 7.009426 6.932587 31 C 8.190933 13.688710 10.543684 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151800 2.217521 3.379474 3.629879 37 H 2.431806 9.298013 7.699152 5.220276 5.094002 38 H 4.398594 11.097876 8.805082 7.151994 7.071875 39 H 6.757445 13.097918 10.465311 9.435297 9.331052 40 H 7.149426 11.715832 8.245318 9.025123 8.935051 41 H 4.950278 9.396663 5.974855 6.570534 6.508313 42 H 4.901824 6.196344 2.366402 3.300646 4.063061 43 H 3.913204 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298455 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632834 12.978982 17 C 4.610842 4.169325 4.327231 6.712184 13.826955 18 C 5.335296 4.362100 4.820891 6.961697 13.814759 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592703 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830229 4.833904 31 C 14.398979 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827885 13.201356 35 H 6.133680 5.251468 5.824785 7.895460 14.509344 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698455 38 H 11.127167 10.485726 9.398097 4.066489 5.633198 39 H 13.402275 12.556035 11.561418 5.818869 3.484594 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162363 8.782737 8.145450 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966584 43 H 4.011318 3.242777 2.081802 4.627142 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624607 5.689301 4.788990 5.792465 25 C 10.328737 9.050332 7.007735 6.153478 7.062418 26 C 11.441282 10.018511 8.097813 7.286560 8.287245 27 C 12.703046 11.343872 9.339620 8.545739 9.479460 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995005 10.981004 8.733575 7.926247 8.588409 30 C 10.654054 9.608267 7.394730 6.553236 7.256776 31 C 14.330734 13.194678 10.999235 10.223307 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654530 7.955486 6.557269 5.689066 6.847421 38 H 11.415875 9.845811 8.110187 7.328412 8.435421 39 H 13.575856 12.131048 10.206433 9.435258 10.422348 40 H 12.383781 11.525597 9.208669 8.423840 8.950409 41 H 9.942331 9.061683 6.785468 5.939902 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509099 7.736553 8.337997 7.848752 6.698769 24 C 6.612692 7.740262 8.114283 7.460818 6.338332 25 C 7.918071 8.963329 9.218841 8.503292 7.447994 26 C 9.070627 10.160490 10.505103 9.842206 8.768886 27 C 10.293115 11.323647 11.579133 10.873450 9.851290 28 C 10.502776 11.427555 11.517001 10.733066 9.795338 29 C 9.532316 10.384468 10.362720 9.524618 8.637411 30 C 8.201824 9.107613 9.154042 8.336018 7.386555 31 C 11.862274 12.741438 12.770133 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368900 8.601696 9.281314 8.861146 7.728433 38 H 9.134986 10.296070 10.773641 10.186377 9.068256 39 H 11.194571 12.254174 12.567266 11.893914 10.855601 40 H 9.929291 10.678611 10.518706 9.629453 8.837175 41 H 7.500185 8.329227 8.265392 7.391337 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012568 35 H 6.067218 7.165128 9.292809 9.036994 10.083744 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890118 7.081462 43 H 2.828947 3.538339 5.256500 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589484 10.945753 11.504648 10.809025 9.434464 34 H 9.054411 10.332278 10.679865 9.820279 8.468726 35 H 11.375055 12.404994 12.283317 11.103566 9.947075 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547362 8.565567 7.282977 43 H 7.731385 8.995353 9.398643 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066840 4.876006 3.505432 0.000000 35 H 13.494644 5.436345 6.991741 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331817 7.063746 10.222187 38 H 4.581906 12.432697 9.311404 8.993234 11.677558 39 H 2.669250 14.558625 11.667742 11.168288 13.399974 40 H 2.672855 13.185772 11.440790 10.317025 11.195643 41 H 4.600288 10.766875 8.997359 7.879583 9.036740 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058688 8.381395 10.315777 8.934382 43 H 3.403370 6.086133 7.641367 9.793960 9.193221 41 42 43 41 H 0.000000 42 H 6.583038 0.000000 43 H 6.829256 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159374527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709711960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3362 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2366 1812. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 0.000000003 -0.000000016 2 9 -0.000000494 -0.000000449 0.000000203 3 9 -0.000000722 0.000000170 -0.000000081 4 8 0.000000169 0.000000115 -0.000000062 5 1 0.000000199 -0.000000077 0.000000031 6 7 -0.000000222 0.000000562 -0.000000247 7 7 -0.000000528 0.000000548 -0.000000254 8 7 -0.000000254 0.000000525 -0.000000214 9 7 0.000000115 -0.000000070 0.000000054 10 7 0.000000515 -0.000000492 0.000000222 11 6 -0.000000505 0.000000575 -0.000000266 12 6 -0.000000058 0.000000520 -0.000000239 13 6 -0.000000174 0.000000479 -0.000000198 14 6 -0.000000096 0.000000141 -0.000000077 15 6 -0.000000347 0.000000011 0.000000021 16 6 -0.000000312 -0.000000177 0.000000078 17 6 -0.000000542 -0.000000300 0.000000136 18 6 -0.000000823 -0.000000274 0.000000150 19 6 -0.000000869 -0.000000164 0.000000095 20 6 -0.000000644 0.000000031 0.000000004 21 6 -0.000000080 0.000000085 -0.000000046 22 6 0.000000204 -0.000000005 -0.000000003 23 6 0.000000657 -0.000000065 0.000000038 24 6 0.000000442 -0.000000121 0.000000058 25 6 0.000000452 -0.000000194 0.000000073 26 6 0.000000739 -0.000000200 0.000000037 27 6 0.000000768 -0.000000356 0.000000107 28 6 0.000000492 -0.000000356 0.000000117 29 6 0.000000206 -0.000000296 0.000000086 30 6 0.000000194 -0.000000295 0.000000099 31 6 0.000000475 -0.000000395 0.000000284 32 1 -0.000000701 0.000000594 -0.000000261 33 1 0.000000179 0.000000506 -0.000000230 34 1 -0.000000088 -0.000000174 0.000000079 35 1 -0.000001007 -0.000000431 0.000000209 36 1 -0.000000295 0.000000098 -0.000000036 37 1 0.000000896 -0.000000122 0.000000035 38 1 0.000000936 -0.000000153 0.000000067 39 1 0.000000965 -0.000000303 0.000000145 40 1 -0.000000013 -0.000000369 0.000000184 41 1 -0.000000038 -0.000000242 0.000000116 42 1 -0.000000359 0.000000535 -0.000000238 43 1 0.000000028 0.000000582 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001007 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000015 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 61 DE= 4.14D-11 DEPred=-1.16D-12 R=-3.58D+01 Trust test=-3.58D+01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00065 0.00246 0.00537 0.00612 0.00888 Eigenvalues --- 0.01149 0.01393 0.01519 0.01592 0.01794 Eigenvalues --- 0.01826 0.01880 0.01990 0.02027 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02156 0.02167 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02208 Eigenvalues --- 0.02239 0.02322 0.02344 0.02448 0.02475 Eigenvalues --- 0.02498 0.03455 0.04629 0.05294 0.05542 Eigenvalues --- 0.05775 0.06306 0.06428 0.07294 0.07602 Eigenvalues --- 0.08164 0.08281 0.09349 0.12643 0.14123 Eigenvalues --- 0.15356 0.15603 0.15882 0.15912 0.15978 Eigenvalues --- 0.15997 0.16007 0.16018 0.16049 0.16134 Eigenvalues --- 0.16424 0.16607 0.19624 0.21821 0.22046 Eigenvalues --- 0.22949 0.23265 0.23270 0.23627 0.23662 Eigenvalues --- 0.24004 0.24546 0.24847 0.24923 0.24999 Eigenvalues --- 0.25095 0.25265 0.25886 0.26010 0.26182 Eigenvalues --- 0.27592 0.31759 0.33138 0.33963 0.34406 Eigenvalues --- 0.34594 0.34912 0.35047 0.35267 0.35294 Eigenvalues --- 0.35312 0.35405 0.35494 0.35541 0.35799 Eigenvalues --- 0.36037 0.36092 0.36704 0.37313 0.40278 Eigenvalues --- 0.40825 0.41124 0.41758 0.42306 0.42451 Eigenvalues --- 0.43208 0.43977 0.44871 0.45467 0.45585 Eigenvalues --- 0.45982 0.46186 0.46657 0.47107 0.48608 Eigenvalues --- 0.48677 0.51116 0.51879 0.52270 0.53115 Eigenvalues --- 0.53868 0.54340 0.54615 0.56071 0.57896 Eigenvalues --- 0.60519 0.67667 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.10123826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.51086171D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 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0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 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0.00006 0.19370 D82 -2.94985 0.00000 0.00000 0.00006 0.00006 -2.94979 D83 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 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 0.000038 0.000004 NO Predicted change in Energy=-4.696944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320776 7.767731 2 9 0 -0.083840 7.408618 1.301443 3 9 0 3.023859 10.139018 4.855569 4 8 0 2.705903 5.902440 5.080486 5 1 0 1.752981 5.744115 5.047656 6 7 0 4.790316 6.209150 1.518913 7 7 0 4.790079 8.214279 2.570611 8 7 0 4.681789 7.206327 3.464341 9 7 0 1.891362 7.702493 8.786326 10 7 0 -0.112512 9.178032 15.967691 11 6 0 4.855795 7.563827 1.424001 12 6 0 4.670859 6.022899 2.818364 13 6 0 4.425361 7.483138 4.851302 14 6 0 2.925397 7.294825 5.180925 15 6 0 2.069771 8.089621 4.135556 16 6 0 1.313788 7.389163 3.191944 17 6 0 0.638658 8.094509 2.203731 18 6 0 0.638903 9.495180 2.177019 19 6 0 1.427208 10.145345 3.095517 20 6 0 2.153042 9.479388 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210263 7.097099 7.635761 23 6 0 1.754865 5.480950 9.399412 24 6 0 1.646972 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215306 6.443653 12.212636 27 6 0 0.857665 6.921041 13.464303 28 6 0 0.557675 8.280369 13.629494 29 6 0 0.622509 9.153144 12.534077 30 6 0 0.980624 8.665570 11.286979 31 6 0 0.188206 8.776313 14.918944 32 1 0 4.962250 8.086588 0.483653 33 1 0 4.574545 5.079698 3.334967 34 1 0 1.295436 6.306372 3.159604 35 1 0 -0.023133 10.010640 1.482519 36 1 0 2.585219 8.898027 6.640208 37 1 0 1.578046 4.605302 10.009650 38 1 0 1.460749 5.391843 12.104718 39 1 0 0.813079 6.251927 14.317361 40 1 0 0.390520 10.204653 12.668818 41 1 0 1.034768 9.330046 10.431254 42 1 0 4.729546 8.509712 5.044913 43 1 0 5.000971 6.799655 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165638 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492059 4.578996 0.966543 0.000000 6 N 6.825975 5.024282 5.449542 4.138073 4.679069 7 N 6.491393 5.100487 3.470617 3.998482 4.632647 8 N 5.317803 5.237392 3.644849 2.866386 3.636326 9 N 2.607649 7.746693 4.761308 4.199633 4.222801 10 N 9.350050 14.772626 11.586181 11.713420 11.598233 11 C 7.237119 4.943592 4.665111 4.555450 5.105847 12 C 5.580272 5.179617 4.879062 2.998792 3.682590 13 C 4.263122 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911094 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097583 2.351114 3.640562 2.777575 2.518480 17 C 6.407895 1.344088 4.111137 4.165860 3.854086 18 C 7.147753 2.375444 3.643785 5.060671 4.853063 19 C 6.759383 3.604392 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863965 2.956003 23 C 1.696514 8.524896 6.629816 4.442438 4.359707 24 C 2.562702 8.665314 6.088161 4.896624 4.846888 25 C 3.993159 9.902549 7.084264 6.353098 6.278000 26 C 4.687196 11.030552 8.429296 7.306324 7.219099 27 C 6.065416 12.208985 9.442356 8.645341 8.545566 28 C 6.766599 12.375473 9.301527 9.129895 9.028250 29 C 6.313868 11.389221 8.105425 8.394262 8.303369 30 C 5.003749 10.120471 6.907162 7.009425 6.932574 31 C 8.190931 13.688716 10.543691 10.554299 10.444380 32 H 8.269699 5.156690 5.204179 5.567088 6.051174 33 H 5.038781 5.591032 5.505777 2.686180 3.366894 34 H 4.796673 2.563223 4.533533 2.417098 2.022429 35 H 8.148657 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298028 7.699152 5.220277 5.094005 38 H 4.398593 11.097922 8.805064 7.151990 7.071889 39 H 6.757445 13.097958 10.465301 9.435294 9.331062 40 H 7.149423 11.715803 8.245341 9.025122 8.935033 41 H 4.950275 9.396628 5.974880 6.570533 6.508292 42 H 4.901817 6.196343 2.366402 3.300646 4.063062 43 H 3.913192 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029609 0.000000 10 N 15.544104 14.298460 13.535387 7.600312 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453435 12 C 1.318156 2.208561 1.348298 6.794351 14.343650 13 C 3.586232 2.422630 1.437373 4.685475 12.125966 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670262 12.080828 16 C 4.034565 3.626496 3.383942 5.632838 12.978986 17 C 4.610837 4.169322 4.327230 6.712190 13.826962 18 C 5.335291 4.362096 4.820889 6.961703 13.814769 19 C 5.412006 3.913239 4.400699 6.210336 12.999973 20 C 4.899344 3.272982 3.448521 5.075152 12.145071 21 C 5.695332 4.538402 3.756133 2.378313 9.923893 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476232 7.957143 6.838778 2.308628 7.765165 24 C 8.852584 7.979641 7.010176 1.343711 6.858037 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277917 10.434690 9.440913 3.712322 4.831186 27 C 12.596225 11.653706 10.710021 4.854140 3.507450 28 C 12.995052 11.841305 11.022351 5.056575 2.592704 29 C 12.139669 10.840699 10.125609 4.214263 3.511493 30 C 10.768606 9.523165 8.776199 2.830234 4.833904 31 C 14.398979 13.189937 12.404237 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617842 14.083698 34 H 3.862059 4.024866 3.517125 5.827888 13.201357 35 H 6.133673 5.251464 5.824782 7.895469 14.509357 36 H 6.190330 4.678732 4.164563 2.552755 9.713810 37 H 9.218656 8.870240 7.696728 3.344740 7.698448 38 H 11.127142 10.485694 9.398062 4.066480 5.633199 39 H 13.402258 12.556013 11.561394 5.818865 3.484594 40 H 12.634977 11.193368 10.589020 4.856653 3.491354 41 H 10.162380 8.782767 8.145479 2.467483 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966589 43 H 4.011319 3.242777 2.081802 4.627138 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643647 3.527632 2.561685 1.397339 17 C 4.321325 4.574712 4.660743 3.838275 2.404175 18 C 4.698865 5.359546 5.053451 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220858 4.447264 3.131660 2.582917 1.395562 21 C 5.581672 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218512 5.641419 4.738768 5.883240 24 C 8.974037 7.624602 5.689296 4.788989 5.792469 25 C 10.328735 9.050328 7.007731 6.153478 7.062422 26 C 11.441267 10.018494 8.097791 7.286554 8.287252 27 C 12.703035 11.343858 9.339603 8.545735 9.479467 28 C 12.959990 11.785372 9.625551 8.829254 9.615492 29 C 11.995017 10.981013 8.733592 7.926253 8.588410 30 C 10.654066 9.608276 7.394747 6.553242 7.256776 31 C 14.330737 13.194677 10.999237 10.223309 10.967830 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155678 3.404450 3.747405 2.778408 2.175329 35 H 5.458411 6.302390 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681881 37 H 9.654526 7.955480 6.557262 5.689066 6.847427 38 H 11.415847 9.845781 8.110147 7.328400 8.435428 39 H 13.575837 12.131028 10.206406 9.435252 10.422357 40 H 12.383802 11.525615 9.208699 8.423850 8.950408 41 H 9.942353 9.061703 6.785503 5.939913 6.499669 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031895 4.286620 3.005127 22 C 4.542738 5.742100 6.165860 5.524382 4.314035 23 C 6.509108 7.736565 8.338008 7.848760 6.698774 24 C 6.612699 7.740271 8.114292 7.460825 6.338337 25 C 7.918077 8.963337 9.218852 8.503300 7.447999 26 C 9.070643 10.160513 10.505126 9.842220 8.768891 27 C 10.293131 11.323669 11.579155 10.873465 9.851296 28 C 10.502781 11.427562 11.517012 10.733075 9.795345 29 C 9.532310 10.384460 10.362717 9.524621 8.637418 30 C 8.201817 9.107603 9.154037 8.336019 7.386560 31 C 11.862278 12.741445 12.770143 11.966738 11.077675 32 H 4.597012 4.653190 4.852108 4.853538 4.740923 33 H 3.998327 5.085271 6.027156 5.968572 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368909 8.601708 9.281326 8.861155 7.728438 38 H 9.135010 10.296105 10.773672 10.186393 9.068259 39 H 11.194592 12.254205 12.567296 11.893933 10.855608 40 H 9.929277 10.678592 10.518693 9.629452 8.837182 41 H 7.500166 8.329201 8.265372 7.391331 6.490454 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104804 4.159749 3.782084 2.477235 1.402384 31 C 8.791736 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826873 9.942855 11.273784 33 H 4.648789 5.306275 6.699933 7.282973 8.733570 34 H 3.892987 4.636608 6.310911 6.641696 8.012572 35 H 6.067221 7.165135 9.292823 9.037006 10.083757 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841616 2.722705 2.742879 2.165584 39 H 8.154902 6.878242 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904559 4.627130 3.408401 41 H 4.473347 3.765983 4.049540 2.664150 2.147983 42 H 2.697412 3.880045 6.081430 5.890112 7.081459 43 H 2.828947 3.538333 5.256488 5.446290 6.767963 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865460 12.852377 11.528244 33 H 9.589467 10.945738 11.504644 10.809032 9.434471 34 H 9.054428 10.332293 10.679867 9.820269 8.468716 35 H 11.375084 12.405022 12.283330 11.103561 9.947069 36 H 6.241200 7.311716 7.303599 6.217315 4.921508 37 H 2.892104 4.220926 5.258379 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245892 9.402206 9.547363 8.565590 7.283000 43 H 7.731354 8.995328 9.398641 8.628828 7.304450 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066841 4.876003 3.505429 0.000000 35 H 13.494656 5.436337 6.991738 4.274675 0.000000 36 H 8.619627 6.649201 5.427861 4.527121 5.885844 37 H 6.590156 10.691904 7.331811 7.063755 10.222202 38 H 4.581907 12.432671 9.311374 8.993261 11.677598 39 H 2.669250 14.558608 11.667721 11.168311 13.400012 40 H 2.672855 13.185794 11.440805 10.317007 11.195626 41 H 4.600288 10.766897 8.997376 7.879559 9.036716 42 H 10.871584 4.586750 3.835745 4.494686 6.126287 43 H 10.777103 5.160475 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589282 2.240918 0.000000 39 H 8.311498 4.674710 2.460693 0.000000 40 H 6.547375 6.311428 4.962533 4.303520 0.000000 41 H 4.118564 4.774527 4.300161 4.962437 2.487305 42 H 2.700721 7.058681 8.381348 10.315745 8.934422 43 H 3.403372 6.086122 7.641311 9.793921 9.193256 41 42 43 41 H 0.000000 42 H 6.583085 0.000000 43 H 6.829299 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410386 0.0578758 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159446529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709783564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000050 0.000030 -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3374 2609. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000000044 0.000000035 2 9 -0.000000454 -0.000000428 0.000000226 3 9 -0.000000678 0.000000206 -0.000000037 4 8 0.000000149 0.000000065 -0.000000086 5 1 0.000000233 -0.000000084 0.000000045 6 7 -0.000000190 0.000000559 -0.000000280 7 7 -0.000000527 0.000000519 -0.000000264 8 7 -0.000000295 0.000000499 -0.000000248 9 7 0.000000199 -0.000000046 -0.000000055 10 7 0.000000525 -0.000000497 0.000000205 11 6 -0.000000510 0.000000616 -0.000000270 12 6 -0.000000045 0.000000542 -0.000000200 13 6 -0.000000185 0.000000410 -0.000000188 14 6 -0.000000013 0.000000340 -0.000000137 15 6 -0.000000343 -0.000000196 0.000000105 16 6 -0.000000317 -0.000000102 0.000000035 17 6 -0.000000545 -0.000000341 0.000000142 18 6 -0.000000824 -0.000000261 0.000000172 19 6 -0.000000892 -0.000000142 0.000000026 20 6 -0.000000706 0.000000048 -0.000000021 21 6 -0.000000136 0.000000080 -0.000000087 22 6 0.000000108 0.000000066 0.000000085 23 6 0.000000676 -0.000000076 -0.000000001 24 6 0.000000405 -0.000000158 0.000000086 25 6 0.000000440 -0.000000210 0.000000087 26 6 0.000000733 -0.000000216 0.000000064 27 6 0.000000718 -0.000000271 0.000000139 28 6 0.000000494 -0.000000375 0.000000141 29 6 0.000000214 -0.000000308 0.000000179 30 6 0.000000195 -0.000000265 0.000000104 31 6 0.000000495 -0.000000430 0.000000194 32 1 -0.000000699 0.000000592 -0.000000265 33 1 0.000000166 0.000000510 -0.000000211 34 1 -0.000000089 -0.000000162 0.000000087 35 1 -0.000001007 -0.000000446 0.000000228 36 1 -0.000000294 0.000000092 -0.000000036 37 1 0.000000905 -0.000000136 0.000000045 38 1 0.000000914 -0.000000163 0.000000058 39 1 0.000000953 -0.000000296 0.000000111 40 1 0.000000013 -0.000000380 0.000000175 41 1 -0.000000013 -0.000000231 0.000000108 42 1 -0.000000352 0.000000525 -0.000000241 43 1 0.000000034 0.000000594 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001007 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000025 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 62 DE= -2.96D-11 DEPred=-4.70D-12 R= 6.29D+00 Trust test= 6.29D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00072 0.00265 0.00534 0.00606 0.00874 Eigenvalues --- 0.01148 0.01393 0.01517 0.01592 0.01794 Eigenvalues --- 0.01826 0.01876 0.01982 0.02025 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02157 0.02167 Eigenvalues --- 0.02170 0.02188 0.02196 0.02201 0.02205 Eigenvalues --- 0.02240 0.02322 0.02346 0.02448 0.02475 Eigenvalues --- 0.02498 0.03451 0.04617 0.05295 0.05542 Eigenvalues --- 0.05758 0.06307 0.06423 0.07279 0.07588 Eigenvalues --- 0.08164 0.08282 0.09350 0.12638 0.14114 Eigenvalues --- 0.15313 0.15586 0.15879 0.15903 0.15978 Eigenvalues --- 0.15997 0.16007 0.16020 0.16048 0.16140 Eigenvalues --- 0.16432 0.16594 0.19606 0.21768 0.22044 Eigenvalues --- 0.22946 0.23233 0.23270 0.23626 0.23659 Eigenvalues --- 0.24005 0.24546 0.24856 0.24933 0.24990 Eigenvalues --- 0.25094 0.25260 0.25885 0.25996 0.26176 Eigenvalues --- 0.27594 0.31796 0.33159 0.33910 0.34410 Eigenvalues --- 0.34571 0.34912 0.35033 0.35267 0.35294 Eigenvalues --- 0.35313 0.35405 0.35499 0.35540 0.35797 Eigenvalues --- 0.36038 0.36072 0.36733 0.37263 0.40287 Eigenvalues --- 0.40835 0.41110 0.41747 0.42300 0.42449 Eigenvalues --- 0.43227 0.43990 0.44871 0.45461 0.45555 Eigenvalues --- 0.45964 0.46186 0.46645 0.47077 0.48611 Eigenvalues --- 0.48665 0.51127 0.51877 0.52277 0.53122 Eigenvalues --- 0.53871 0.54466 0.54697 0.56072 0.57968 Eigenvalues --- 0.60537 0.67562 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.38151785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30899 0.69101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 -0.00000 0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.00000 2.10388 A60 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 0.00000 2.09039 A64 2.09631 0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 -0.00000 0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 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0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00000 -0.00000 -0.00000 0.12737 D46 -3.00616 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00000 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00000 -0.00000 -0.00001 2.26744 D50 -0.86609 -0.00000 -0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07610 -0.00000 -0.00000 0.00000 -0.00000 0.07610 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 -0.00000 0.00000 -0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00004 -0.00000 -0.00004 -2.96711 D80 0.17263 -0.00000 -0.00004 -0.00000 -0.00004 0.17259 D81 0.19370 -0.00000 -0.00004 0.00000 -0.00004 0.19366 D82 -2.94979 -0.00000 -0.00004 0.00000 -0.00004 -2.94983 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 -0.00000 -0.00000 -3.11882 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.235203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083848 7.408596 1.301454 3 9 0 3.023847 10.139019 4.855566 4 8 0 2.705920 5.902438 5.080487 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790324 6.209161 1.518910 7 7 0 4.790074 8.214291 2.570608 8 7 0 4.681792 7.206339 3.464338 9 7 0 1.891364 7.702492 8.786325 10 7 0 -0.112510 9.178039 15.967688 11 6 0 4.855793 7.563839 1.423997 12 6 0 4.670870 6.022910 2.818362 13 6 0 4.425365 7.483148 4.851300 14 6 0 2.925404 7.294825 5.180926 15 6 0 2.069769 8.089615 4.135559 16 6 0 1.313787 7.389152 3.191950 17 6 0 0.638649 8.094492 2.203739 18 6 0 0.638884 9.495164 2.177027 19 6 0 1.427189 10.145335 3.095521 20 6 0 2.153031 9.479383 4.039608 21 6 0 2.572278 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215259 6.443645 12.212627 27 6 0 0.857618 6.921034 13.464293 28 6 0 0.557675 8.280372 13.629492 29 6 0 0.622553 9.153154 12.534082 30 6 0 0.980668 8.665578 11.286985 31 6 0 0.188206 8.776319 14.918942 32 1 0 4.962244 8.086600 0.483649 33 1 0 4.574564 5.079709 3.334965 34 1 0 1.295443 6.306360 3.159610 35 1 0 -0.023159 10.010619 1.482530 36 1 0 2.585220 8.898027 6.640208 37 1 0 1.578054 4.605299 10.009649 38 1 0 1.460662 5.391826 12.104703 39 1 0 0.812996 6.251915 14.317344 40 1 0 0.390601 10.204670 12.668830 41 1 0 1.034846 9.330059 10.431267 42 1 0 4.729544 8.509724 5.044909 43 1 0 5.000981 6.799670 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024290 5.449541 4.138074 4.679068 7 N 6.491397 5.100491 3.470615 3.998482 4.632646 8 N 5.317808 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761308 4.199634 4.222801 10 N 9.350052 14.772615 11.586176 11.713421 11.598236 11 C 7.237123 4.943599 4.665109 4.555450 5.105846 12 C 5.580278 5.179622 4.879061 2.998793 3.682589 13 C 4.263128 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853061 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524883 6.629816 4.442438 4.359704 24 C 2.562703 8.665303 6.088162 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278000 26 C 4.687197 11.030526 8.429302 7.306325 7.219093 27 C 6.065417 12.208961 9.442359 8.645343 8.545561 28 C 6.766601 12.375463 9.301524 9.129896 9.028252 29 C 6.313870 11.389224 8.105415 8.394263 8.303377 30 C 5.003750 10.120476 6.907153 7.009426 6.932582 31 C 8.190933 13.688705 10.543687 10.554300 10.444383 32 H 8.269703 5.156698 5.204177 5.567089 6.051173 33 H 5.038787 5.591036 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151798 2.217522 3.379474 3.629878 37 H 2.431806 9.298014 7.699152 5.220277 5.094002 38 H 4.398593 11.097886 8.805077 7.151993 7.071878 39 H 6.757445 13.097925 10.465308 9.435296 9.331054 40 H 7.149425 11.715817 8.245325 9.025123 8.935044 41 H 4.950277 9.396648 5.974863 6.570534 6.508306 42 H 4.901823 6.196344 2.366401 3.300646 4.063062 43 H 3.913202 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298458 13.535387 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453434 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125966 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034570 3.626498 3.383944 5.632833 12.978980 17 C 4.610843 4.169325 4.327232 6.712183 13.826952 18 C 5.335297 4.362100 4.820892 6.961696 13.814756 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448521 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765168 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277928 10.434703 9.440928 3.712325 4.831187 27 C 12.596234 11.653716 10.710033 4.854141 3.507450 28 C 12.995055 11.841305 11.022352 5.056574 2.592704 29 C 12.139664 10.840688 10.125600 4.214260 3.511493 30 C 10.768601 9.523155 8.776190 2.830230 4.833904 31 C 14.398980 13.189936 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617845 14.083702 34 H 3.862064 4.024869 3.517127 5.827884 13.201353 35 H 6.133680 5.251468 5.824785 7.895459 14.509341 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218661 8.870244 7.696733 3.344740 7.698453 38 H 11.127161 10.485718 9.398088 4.066487 5.633199 39 H 13.402272 12.556030 11.561412 5.818867 3.484595 40 H 12.634966 11.193349 10.589003 4.856648 3.491354 41 H 10.162368 8.782747 8.145459 2.467475 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966588 43 H 4.011318 3.242778 2.081802 4.627143 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062417 26 C 11.441279 10.018507 8.097808 7.286558 8.287245 27 C 12.703044 11.343869 9.339617 8.545738 9.479460 28 C 12.959990 11.785374 9.625552 8.829254 9.615487 29 C 11.995009 10.981007 8.733582 7.926249 8.588408 30 C 10.654058 9.608271 7.394737 6.553238 7.256774 31 C 14.330736 13.194679 10.999237 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404454 3.747407 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930565 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847421 38 H 11.415868 9.845803 8.110176 7.328409 8.435422 39 H 13.575851 12.131044 10.206426 9.435257 10.422349 40 H 12.383788 11.525604 9.208680 8.423843 8.950406 41 H 9.942338 9.061690 6.785480 5.939905 6.499670 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742094 6.165854 5.524377 4.314032 23 C 6.509099 7.736554 8.337997 7.848752 6.698769 24 C 6.612692 7.740262 8.114282 7.460818 6.338332 25 C 7.918070 8.963327 9.218840 8.503292 7.447994 26 C 9.070629 10.160493 10.505106 9.842207 8.768886 27 C 10.293117 11.323649 11.579135 10.873452 9.851290 28 C 10.502774 11.427552 11.517000 10.733065 9.795339 29 C 9.532311 10.384461 10.362714 9.524616 8.637411 30 C 8.201819 9.107606 9.154036 8.336015 7.386554 31 C 11.862272 12.741435 12.770131 11.966727 11.077668 32 H 4.597017 4.653197 4.852115 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368900 8.601697 9.281314 8.861147 7.728433 38 H 9.134991 10.296077 10.773647 10.186380 9.068255 39 H 11.194574 12.254179 12.567270 11.893917 10.855602 40 H 9.929283 10.678600 10.518696 9.629449 8.837175 41 H 7.500176 8.329215 8.265381 7.391331 6.490450 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699939 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641689 8.012566 35 H 6.067218 7.165128 9.292810 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199336 4.841622 2.722702 2.742881 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954314 6.188698 5.904563 4.627129 3.408401 41 H 4.473337 3.765978 4.049544 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081463 43 H 2.828948 3.538339 5.256499 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852369 11.528236 33 H 9.589480 10.945750 11.504648 10.809029 9.434467 34 H 9.054413 10.332280 10.679862 9.820272 8.468720 35 H 11.375059 12.404997 12.283314 11.103558 9.947067 36 H 6.241205 7.311720 7.303597 6.217307 4.921500 37 H 2.892101 4.220926 5.258384 5.288547 4.298176 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245912 9.402222 9.547364 8.565576 7.282986 43 H 7.731378 8.995348 9.398645 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876007 3.505432 0.000000 35 H 13.494641 5.436346 6.991741 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885843 37 H 6.590162 10.691907 7.331817 7.063746 10.222188 38 H 4.581907 12.432690 9.311397 8.993240 11.677566 39 H 2.669250 14.558621 11.667738 11.168292 13.399980 40 H 2.672855 13.185779 11.440795 10.317016 11.195631 41 H 4.600288 10.766882 8.997365 7.879572 9.036727 42 H 10.871584 4.586750 3.835744 4.494688 6.126289 43 H 10.777106 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589293 2.240906 0.000000 39 H 8.311504 4.674708 2.460691 0.000000 40 H 6.547362 6.311437 4.962533 4.303520 0.000000 41 H 4.118548 4.774535 4.300161 4.962437 2.487305 42 H 2.700719 7.058688 8.381383 10.315769 8.934396 43 H 3.403371 6.086132 7.641353 9.793951 9.193234 41 42 43 41 H 0.000000 42 H 6.583054 0.000000 43 H 6.829271 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159476851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709814203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2763 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3306 2643. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 0.000000004 -0.000000013 2 9 -0.000000482 -0.000000441 0.000000210 3 9 -0.000000711 0.000000188 -0.000000067 4 8 0.000000174 0.000000118 -0.000000053 5 1 0.000000211 -0.000000078 0.000000032 6 7 -0.000000221 0.000000547 -0.000000252 7 7 -0.000000530 0.000000551 -0.000000239 8 7 -0.000000237 0.000000525 -0.000000244 9 7 0.000000166 -0.000000064 0.000000008 10 7 0.000000519 -0.000000500 0.000000208 11 6 -0.000000506 0.000000574 -0.000000243 12 6 -0.000000062 0.000000529 -0.000000233 13 6 -0.000000166 0.000000459 -0.000000212 14 6 -0.000000113 0.000000167 -0.000000059 15 6 -0.000000367 -0.000000014 -0.000000001 16 6 -0.000000302 -0.000000150 0.000000079 17 6 -0.000000541 -0.000000296 0.000000153 18 6 -0.000000838 -0.000000319 0.000000140 19 6 -0.000000874 -0.000000120 0.000000079 20 6 -0.000000659 -0.000000011 0.000000006 21 6 -0.000000087 0.000000081 -0.000000024 22 6 0.000000160 0.000000024 -0.000000018 23 6 0.000000665 -0.000000102 0.000000027 24 6 0.000000418 -0.000000102 0.000000034 25 6 0.000000448 -0.000000194 0.000000089 26 6 0.000000724 -0.000000208 0.000000119 27 6 0.000000740 -0.000000241 0.000000130 28 6 0.000000484 -0.000000353 0.000000158 29 6 0.000000195 -0.000000359 0.000000186 30 6 0.000000176 -0.000000234 0.000000128 31 6 0.000000519 -0.000000449 0.000000133 32 1 -0.000000699 0.000000594 -0.000000260 33 1 0.000000182 0.000000506 -0.000000234 34 1 -0.000000086 -0.000000162 0.000000075 35 1 -0.000001000 -0.000000427 0.000000208 36 1 -0.000000292 0.000000077 -0.000000035 37 1 0.000000900 -0.000000141 0.000000054 38 1 0.000000936 -0.000000168 0.000000055 39 1 0.000000966 -0.000000294 0.000000108 40 1 0.000000005 -0.000000394 0.000000168 41 1 -0.000000027 -0.000000243 0.000000108 42 1 -0.000000363 0.000000532 -0.000000236 43 1 0.000000027 0.000000591 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001000 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000009 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 63 DE= 9.09D-12 DEPred=-1.24D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00072 0.00241 0.00535 0.00609 0.00885 Eigenvalues --- 0.01151 0.01393 0.01518 0.01591 0.01794 Eigenvalues --- 0.01826 0.01879 0.01988 0.02027 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02156 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02201 0.02206 Eigenvalues --- 0.02243 0.02322 0.02345 0.02448 0.02475 Eigenvalues --- 0.02497 0.03455 0.04630 0.05296 0.05542 Eigenvalues --- 0.05769 0.06297 0.06425 0.07287 0.07599 Eigenvalues --- 0.08164 0.08280 0.09351 0.12643 0.14115 Eigenvalues --- 0.15348 0.15593 0.15880 0.15910 0.15978 Eigenvalues --- 0.15996 0.16007 0.16020 0.16048 0.16137 Eigenvalues --- 0.16428 0.16613 0.19628 0.21786 0.22044 Eigenvalues --- 0.22950 0.23251 0.23273 0.23629 0.23664 Eigenvalues --- 0.24004 0.24541 0.24849 0.24922 0.24995 Eigenvalues --- 0.25102 0.25263 0.25887 0.26012 0.26175 Eigenvalues --- 0.27600 0.31771 0.33145 0.33948 0.34405 Eigenvalues --- 0.34591 0.34911 0.35051 0.35266 0.35296 Eigenvalues --- 0.35314 0.35405 0.35493 0.35540 0.35798 Eigenvalues --- 0.36038 0.36093 0.36705 0.37309 0.40298 Eigenvalues --- 0.40861 0.41104 0.41729 0.42304 0.42455 Eigenvalues --- 0.43222 0.43983 0.44874 0.45457 0.45538 Eigenvalues --- 0.45961 0.46183 0.46649 0.47090 0.48618 Eigenvalues --- 0.48662 0.51109 0.51877 0.52268 0.53115 Eigenvalues --- 0.53866 0.54343 0.54617 0.56067 0.57888 Eigenvalues --- 0.60494 0.67666 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.12130170D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.22158499D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07610 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96711 0.00000 0.00000 0.00001 0.00001 -2.96710 D80 0.17259 0.00000 0.00000 0.00001 0.00001 0.17260 D81 0.19366 0.00000 0.00000 0.00001 0.00001 0.19367 D82 -2.94983 0.00000 0.00000 0.00001 0.00001 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.011757D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320776 7.767731 2 9 0 -0.083841 7.408603 1.301445 3 9 0 3.023847 10.139019 4.855567 4 8 0 2.705912 5.902439 5.080487 5 1 0 1.752991 5.744110 5.047656 6 7 0 4.790323 6.209157 1.518913 7 7 0 4.790076 8.214287 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178036 15.967691 11 6 0 4.855796 7.563835 1.424000 12 6 0 4.670867 6.022907 2.818365 13 6 0 4.425361 7.483145 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389155 3.191945 17 6 0 0.638654 8.094497 2.203732 18 6 0 0.638892 9.495169 2.177020 19 6 0 1.427195 10.145338 3.095517 20 6 0 2.153033 9.479385 4.039607 21 6 0 2.572272 7.821418 6.510674 22 6 0 2.210264 7.097098 7.635760 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215274 6.443647 12.212630 27 6 0 0.857634 6.921036 13.464297 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622541 9.153151 12.534082 30 6 0 0.980655 8.665575 11.286984 31 6 0 0.188209 8.776316 14.918944 32 1 0 4.962249 8.086596 0.483652 33 1 0 4.574557 5.079706 3.334968 34 1 0 1.295442 6.306364 3.159606 35 1 0 -0.023148 10.010625 1.482521 36 1 0 2.585215 8.898027 6.640207 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460689 5.391831 12.104708 39 1 0 0.813024 6.251918 14.317350 40 1 0 0.390578 10.204664 12.668828 41 1 0 1.034822 9.330055 10.431264 42 1 0 4.729542 8.509721 5.044912 43 1 0 5.000975 6.799666 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024285 5.449543 4.138074 4.679069 7 N 6.491394 5.100488 3.470618 3.998482 4.632647 8 N 5.317805 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350052 14.772626 11.586177 11.713421 11.598236 11 C 7.237121 4.943595 4.665111 4.555450 5.105848 12 C 5.580275 5.179618 4.879062 2.998792 3.682590 13 C 4.263125 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097581 2.351114 3.640562 2.777575 2.518479 17 C 6.407892 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524891 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896625 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687197 11.030540 8.429300 7.306325 7.219096 27 C 6.065417 12.208974 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105418 8.394263 8.303375 30 C 5.003750 10.120480 6.907156 7.009426 6.932580 31 C 8.190932 13.688715 10.543688 10.554300 10.444383 32 H 8.269701 5.156694 5.204179 5.567089 6.051174 33 H 5.038783 5.591033 5.505777 2.686179 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298023 7.699152 5.220277 5.094004 38 H 4.398593 11.097902 8.805073 7.151992 7.071882 39 H 6.757445 13.097941 10.465306 9.435295 9.331057 40 H 7.149425 11.715820 8.245330 9.025123 8.935042 41 H 4.950277 9.396647 5.974868 6.570534 6.508302 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913196 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080827 16 C 4.034567 3.626497 3.383942 5.632837 12.978986 17 C 4.610840 4.169323 4.327230 6.712188 13.826961 18 C 5.335294 4.362098 4.820890 6.961701 13.814766 19 C 5.412008 3.913241 4.400700 6.210334 12.999969 20 C 4.899346 3.272984 3.448522 5.075151 12.145068 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434698 9.440922 3.712324 4.831186 27 C 12.596230 11.653712 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139665 10.840691 10.125602 4.214261 3.511493 30 C 10.768602 9.523157 8.776192 2.830232 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862061 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251466 5.824783 7.895466 14.509353 36 H 6.190330 4.678732 4.164563 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698451 38 H 11.127154 10.485709 9.398078 4.066485 5.633199 39 H 13.402266 12.556023 11.561404 5.818867 3.484594 40 H 12.634969 11.193355 10.589007 4.856650 3.491354 41 H 10.162372 8.782753 8.145464 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643649 3.527632 2.561685 1.397339 17 C 4.321328 4.574713 4.660743 3.838275 2.404175 18 C 4.698869 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641421 4.738768 5.883238 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062421 26 C 11.441274 10.018501 8.097801 7.286557 8.287249 27 C 12.703040 11.343864 9.339611 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995011 10.981008 8.733583 7.926250 8.588411 30 C 10.654060 9.608271 7.394738 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458416 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557264 5.689066 6.847425 38 H 11.415860 9.845795 8.110165 7.328406 8.435425 39 H 13.575846 12.131037 10.206418 9.435255 10.422353 40 H 12.383792 11.525606 9.208684 8.423845 8.950409 41 H 9.942343 9.061694 6.785485 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165858 5.524380 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612697 7.740268 8.114289 7.460822 6.338335 25 C 7.918076 8.963335 9.218848 8.503297 7.447997 26 C 9.070637 10.160504 10.505117 9.842214 8.768889 27 C 10.293125 11.323660 11.579146 10.873459 9.851294 28 C 10.502780 11.427560 11.517009 10.733072 9.795342 29 C 9.532314 10.384466 10.362720 9.524621 8.637415 30 C 8.201822 9.107610 9.154041 8.336020 7.386558 31 C 11.862278 12.741443 12.770140 11.966734 11.077672 32 H 4.597015 4.653194 4.852112 4.853542 4.740925 33 H 3.998328 5.085272 6.027157 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905588 3.932127 2.699608 37 H 7.368906 8.601704 9.281322 8.861152 7.728436 38 H 9.135000 10.296090 10.773659 10.186387 9.068258 39 H 11.194583 12.254192 12.567283 11.893925 10.855605 40 H 9.929286 10.678603 10.518701 9.629454 8.837179 41 H 7.500177 8.329216 8.265384 7.391335 6.490453 42 H 4.044321 4.998007 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104801 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826875 9.942857 11.273785 33 H 4.648789 5.306276 6.699935 7.282974 8.733571 34 H 3.892987 4.636607 6.310909 6.641694 8.012571 35 H 6.067220 7.165133 9.292818 9.037002 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199333 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627130 3.408401 41 H 4.473340 3.765980 4.049543 2.664150 2.147983 42 H 2.697412 3.880047 6.081433 5.890114 7.081460 43 H 2.828947 3.538335 5.256492 5.446293 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663950 13.865459 12.852372 11.528239 33 H 9.589474 10.945744 11.504645 10.809028 9.434467 34 H 9.054421 10.332287 10.679867 9.820275 8.468722 35 H 11.375072 12.405011 12.283326 11.103566 9.947074 36 H 6.241203 7.311718 7.303598 6.217309 4.921502 37 H 2.892102 4.220926 5.258382 5.288545 4.298174 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245904 9.402215 9.547362 8.565578 7.282988 43 H 7.731367 8.995338 9.398640 8.628818 7.304439 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876005 3.505429 0.000000 35 H 13.494653 5.436342 6.991739 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331813 7.063752 10.222197 38 H 4.581907 12.432683 9.311388 8.993250 11.677581 39 H 2.669250 14.558616 11.667730 11.168301 13.399996 40 H 2.672855 13.185784 11.440797 10.317017 11.195637 41 H 4.600288 10.766887 8.997367 7.879572 9.036730 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240909 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547366 6.311435 4.962533 4.303520 0.000000 41 H 4.118553 4.774533 4.300161 4.962437 2.487305 42 H 2.700720 7.058683 8.381370 10.315760 8.934402 43 H 3.403371 6.086125 7.641337 9.793939 9.193238 41 42 43 41 H 0.000000 42 H 6.583062 0.000000 43 H 6.829277 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158983881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709321133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000011 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3167 985. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000000034 -0.000000159 2 9 -0.000000453 -0.000000391 0.000000264 3 9 -0.000000764 0.000000121 -0.000000145 4 8 0.000000197 0.000000117 -0.000000072 5 1 0.000000184 -0.000000081 0.000000048 6 7 -0.000000216 0.000000557 -0.000000263 7 7 -0.000000547 0.000000532 -0.000000280 8 7 -0.000000240 0.000000534 -0.000000252 9 7 0.000000140 0.000000117 -0.000000011 10 7 0.000000508 -0.000000481 0.000000250 11 6 -0.000000504 0.000000620 -0.000000239 12 6 -0.000000056 0.000000519 -0.000000218 13 6 -0.000000187 0.000000457 -0.000000212 14 6 -0.000000033 0.000000157 -0.000000169 15 6 -0.000000440 0.000000134 -0.000000078 16 6 -0.000000338 -0.000000139 0.000000053 17 6 -0.000000485 -0.000000212 0.000000161 18 6 -0.000000685 -0.000000010 0.000000327 19 6 -0.000000914 -0.000000896 0.000000059 20 6 -0.000000754 0.000000309 -0.000000106 21 6 -0.000000054 0.000000129 -0.000000158 22 6 0.000000160 -0.000000050 0.000000012 23 6 0.000000645 -0.000000127 0.000000125 24 6 0.000000412 -0.000000195 0.000000170 25 6 0.000000446 -0.000000178 0.000000060 26 6 0.000000709 -0.000000234 0.000000169 27 6 0.000000714 -0.000000206 0.000000146 28 6 0.000000478 -0.000000336 0.000000168 29 6 0.000000201 -0.000000367 0.000000233 30 6 0.000000172 -0.000000189 0.000000143 31 6 0.000000532 -0.000000472 0.000000082 32 1 -0.000000704 0.000000578 -0.000000245 33 1 0.000000180 0.000000500 -0.000000225 34 1 -0.000000084 -0.000000174 0.000000083 35 1 -0.000000967 -0.000000498 0.000000273 36 1 -0.000000295 0.000000145 -0.000000015 37 1 0.000000874 -0.000000229 0.000000109 38 1 0.000000934 -0.000000219 0.000000035 39 1 0.000000953 -0.000000315 0.000000111 40 1 0.000000019 -0.000000382 0.000000162 41 1 -0.000000008 -0.000000222 0.000000071 42 1 -0.000000360 0.000000537 -0.000000229 43 1 0.000000039 0.000000573 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000967 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000065 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 64 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00077 0.00269 0.00538 0.00611 0.00860 Eigenvalues --- 0.01140 0.01393 0.01517 0.01592 0.01794 Eigenvalues --- 0.01827 0.01885 0.01983 0.02024 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02155 0.02167 Eigenvalues --- 0.02170 0.02188 0.02196 0.02201 0.02206 Eigenvalues --- 0.02243 0.02322 0.02348 0.02448 0.02476 Eigenvalues --- 0.02498 0.03458 0.04619 0.05298 0.05543 Eigenvalues --- 0.05749 0.06298 0.06421 0.07266 0.07604 Eigenvalues --- 0.08164 0.08283 0.09349 0.12648 0.14186 Eigenvalues --- 0.15241 0.15579 0.15877 0.15907 0.15978 Eigenvalues --- 0.15997 0.16008 0.16020 0.16046 0.16139 Eigenvalues --- 0.16451 0.16567 0.19610 0.21747 0.22043 Eigenvalues --- 0.22926 0.23206 0.23261 0.23636 0.23660 Eigenvalues --- 0.24004 0.24545 0.24854 0.24928 0.24988 Eigenvalues --- 0.25103 0.25251 0.25885 0.26019 0.26165 Eigenvalues --- 0.27598 0.31799 0.33150 0.33908 0.34407 Eigenvalues --- 0.34555 0.34918 0.35016 0.35263 0.35297 Eigenvalues --- 0.35314 0.35405 0.35505 0.35542 0.35814 Eigenvalues --- 0.36040 0.36078 0.36725 0.37215 0.40286 Eigenvalues --- 0.40848 0.41089 0.41706 0.42304 0.42466 Eigenvalues --- 0.43216 0.43988 0.44881 0.45460 0.45553 Eigenvalues --- 0.45940 0.46151 0.46644 0.47065 0.48632 Eigenvalues --- 0.48869 0.51124 0.52014 0.52281 0.53096 Eigenvalues --- 0.53844 0.54408 0.54700 0.56071 0.58121 Eigenvalues --- 0.60507 0.67531 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.29557711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.65696623D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08251 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11873 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26135 D8 0.00435 0.00000 0.00000 -0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07610 D72 -3.12353 0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00008 -0.00008 -2.96718 D80 0.17260 -0.00000 0.00000 -0.00008 -0.00008 0.17251 D81 0.19367 -0.00000 0.00000 -0.00009 -0.00009 0.19358 D82 -2.94982 -0.00000 0.00000 -0.00009 -0.00009 -2.94991 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02086 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.600353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190918 5.320773 7.767733 2 9 0 -0.083855 7.408554 1.301468 3 9 0 3.023821 10.139022 4.855561 4 8 0 2.705948 5.902437 5.080491 5 1 0 1.753029 5.744094 5.047659 6 7 0 4.790335 6.209184 1.518906 7 7 0 4.790060 8.214315 2.570601 8 7 0 4.681799 7.206362 3.464333 9 7 0 1.891368 7.702487 8.786325 10 7 0 -0.112506 9.178053 15.967682 11 6 0 4.855783 7.563862 1.423991 12 6 0 4.670890 6.022933 2.818359 13 6 0 4.425373 7.483169 4.851296 14 6 0 2.925415 7.294827 5.180927 15 6 0 2.069766 8.089605 4.135563 16 6 0 1.313789 7.389130 3.191958 17 6 0 0.638637 8.094460 2.203749 18 6 0 0.638854 9.495132 2.177035 19 6 0 1.427154 10.145313 3.095525 20 6 0 2.153009 9.479374 4.039610 21 6 0 2.572286 7.821417 6.510676 22 6 0 2.210279 7.097095 7.635762 23 6 0 1.754878 5.480944 9.399412 24 6 0 1.646974 6.822425 9.771882 25 6 0 1.277029 7.306402 11.109501 26 6 0 1.215168 6.443629 12.212611 27 6 0 0.857528 6.921022 13.464275 28 6 0 0.557675 8.280378 13.629489 29 6 0 0.622640 9.153173 12.534095 30 6 0 0.980752 8.665592 11.286999 31 6 0 0.188209 8.776329 14.918937 32 1 0 4.962221 8.086624 0.483642 33 1 0 4.574601 5.079731 3.334963 34 1 0 1.295459 6.306338 3.159619 35 1 0 -0.023201 10.010577 1.482542 36 1 0 2.585221 8.898026 6.640209 37 1 0 1.578070 4.605293 10.009648 38 1 0 1.460496 5.391793 12.104677 39 1 0 0.812837 6.251891 14.317313 40 1 0 0.390756 10.204702 12.668853 41 1 0 1.034997 9.330083 10.431293 42 1 0 4.729539 8.509749 5.044904 43 1 0 5.001000 6.799699 5.480924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165613 0.000000 3 F 5.691221 5.453869 0.000000 4 O 2.797295 4.932788 4.254443 0.000000 5 H 2.787427 4.492050 4.578996 0.966543 0.000000 6 N 6.825986 5.024290 5.449538 4.138073 4.679063 7 N 6.491402 5.100490 3.470611 3.998481 4.632641 8 N 5.317818 5.237396 3.644845 2.866387 3.636322 9 N 2.607648 7.746676 4.761308 4.199634 4.222803 10 N 9.350056 14.772603 11.586166 11.713423 11.598242 11 C 7.237128 4.943597 4.665105 4.555449 5.105840 12 C 5.580287 5.179624 4.879059 2.998793 3.682587 13 C 4.263139 5.739336 3.002985 2.346841 3.194426 14 C 3.335857 4.911094 2.864436 1.413153 1.948595 15 C 4.568782 3.624087 2.372494 2.466033 2.536467 16 C 5.097566 2.351114 3.640562 2.777575 2.518472 17 C 6.407873 1.344088 4.111137 4.165860 3.854078 18 C 7.147733 2.375444 3.643785 5.060671 4.853056 19 C 6.759368 3.604392 2.376366 4.855657 4.825739 20 C 5.585186 4.097472 1.363534 3.766119 3.889532 21 C 2.824687 5.861858 2.883502 2.397035 2.669620 22 C 1.781323 6.744134 4.200558 2.863967 2.956005 23 C 1.696514 8.524864 6.629818 4.442439 4.359702 24 C 2.562703 8.665288 6.088163 4.896626 4.846888 25 C 3.993161 9.902522 7.084263 6.353101 6.278002 26 C 4.687198 11.030484 8.429314 7.306329 7.219084 27 C 6.065420 12.208921 9.442367 8.645346 8.545555 28 C 6.766604 12.375449 9.301518 9.129898 9.028257 29 C 6.313873 11.389237 8.105396 8.394264 8.303392 30 C 5.003754 10.120492 6.907135 7.009427 6.932599 31 C 8.190936 13.688692 10.543679 10.554302 10.444388 32 H 8.269706 5.156695 5.204172 5.567087 6.051166 33 H 5.038799 5.591040 5.505775 2.686183 3.366893 34 H 4.796655 2.563222 4.533533 2.417099 2.022420 35 H 8.148633 2.609022 4.547318 6.104941 5.836774 36 H 3.771409 6.151801 2.217523 3.379475 3.629883 37 H 2.431805 9.297992 7.699153 5.220276 5.093998 38 H 4.398595 11.097822 8.805103 7.151999 7.071859 39 H 6.757447 13.097868 10.465323 9.435299 9.331040 40 H 7.149429 11.715850 8.245294 9.025122 8.935067 41 H 4.950280 9.396691 5.974829 6.570534 6.508333 42 H 4.901833 6.196346 2.366401 3.300646 4.063062 43 H 3.913219 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029614 0.000000 10 N 15.544104 14.298452 13.535385 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453429 12 C 1.318156 2.208561 1.348298 6.794356 14.343653 13 C 3.586232 2.422630 1.437373 4.685482 12.125965 14 C 4.250523 3.337089 2.457520 3.772842 11.363520 15 C 4.217152 3.140805 2.837848 4.670255 12.080815 16 C 4.034569 3.626497 3.383945 5.632826 12.978971 17 C 4.610843 4.169324 4.327233 6.712175 13.826939 18 C 5.335296 4.362099 4.820893 6.961687 13.814740 19 C 5.412008 3.913239 4.400701 6.210322 12.999946 20 C 4.899344 3.272980 3.448521 5.075144 12.145051 21 C 5.695332 4.538401 3.756134 2.378313 9.923887 22 C 6.697836 5.793040 4.849863 1.338656 8.896438 23 C 8.476244 7.957154 6.838793 2.308627 7.765173 24 C 8.852593 7.979649 7.010188 1.343711 6.858039 25 C 10.272620 9.277850 8.369651 2.435455 5.388489 26 C 11.277948 10.434727 9.440955 3.712331 4.831186 27 C 12.596250 11.653735 10.710056 4.854145 3.507450 28 C 12.995056 11.841303 11.022354 5.056573 2.592703 29 C 12.139652 10.840667 10.125582 4.214254 3.511493 30 C 10.768589 9.523133 8.776172 2.830222 4.833904 31 C 14.398980 13.189932 12.404237 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330939 33 H 2.149482 3.233619 2.133258 6.617850 14.083707 34 H 3.862064 4.024867 3.517129 5.827878 13.201348 35 H 6.133681 5.251468 5.824787 7.895448 14.509320 36 H 6.190327 4.678727 4.164559 2.552755 9.713800 37 H 9.218667 8.870250 7.696742 3.344740 7.698464 38 H 11.127197 10.485763 9.398138 4.066499 5.633197 39 H 13.402296 12.556060 11.561447 5.818873 3.484595 40 H 12.634943 11.193311 10.588969 4.856638 3.491355 41 H 10.162343 8.782705 8.145421 2.467460 5.656102 42 H 4.210577 2.492612 2.049219 4.764989 11.966584 43 H 4.011318 3.242778 2.081802 4.627150 11.906999 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232407 3.200957 1.547256 0.000000 15 C 3.923126 3.573795 2.535532 1.567353 0.000000 16 C 3.962570 3.643653 3.527634 2.561685 1.397339 17 C 4.321328 4.574718 4.660746 3.838276 2.404175 18 C 4.698869 5.359551 5.053453 4.369562 2.803363 19 C 4.605802 5.252873 4.377106 3.836530 2.391770 20 C 4.220856 4.447265 3.131661 2.582917 1.395562 21 C 5.581671 4.612146 2.510356 1.473170 2.442461 22 C 6.767766 5.515053 3.578959 2.564514 3.640909 23 C 8.806900 7.218528 5.641437 4.738770 5.883228 24 C 8.974044 7.624614 5.689310 4.788991 5.792460 25 C 10.328740 9.050339 7.007742 6.153479 7.062411 26 C 11.441298 10.018531 8.097840 7.286567 8.287236 27 C 12.703059 11.343889 9.339643 8.545744 9.479450 28 C 12.959988 11.785378 9.625555 8.829253 9.615480 29 C 11.994991 10.980996 8.733561 7.926241 8.588405 30 C 10.654041 9.608259 7.394715 6.553230 7.256773 31 C 14.330732 13.194682 10.999237 10.223306 10.967817 32 H 1.081141 3.129632 4.441707 5.180734 4.658629 33 H 3.146711 1.079714 2.845707 3.321754 3.996812 34 H 4.155681 3.404456 3.747407 2.778408 2.175329 35 H 5.458418 6.302397 6.125855 5.454144 3.887051 36 H 5.843319 5.217540 2.930561 2.194421 2.681883 37 H 9.654535 7.955494 6.557279 5.689066 6.847414 38 H 11.415906 9.845846 8.110233 7.328427 8.435412 39 H 13.575877 12.131074 10.206466 9.435266 10.422337 40 H 12.383756 11.525580 9.208641 8.423830 8.950405 41 H 9.942305 9.061663 6.785433 5.939890 6.499673 42 H 3.744549 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371291 1.373963 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031891 4.286616 3.005126 22 C 4.542728 5.742087 6.165846 5.524371 4.314029 23 C 6.509087 7.736538 8.337981 7.848741 6.698763 24 C 6.612682 7.740249 8.114269 7.460808 6.338327 25 C 7.918060 8.963314 9.218826 8.503280 7.447987 26 C 9.070605 10.160460 10.505074 9.842188 8.768879 27 C 10.293094 11.323617 11.579103 10.873431 9.851281 28 C 10.502765 11.427539 11.516984 10.733051 9.795329 29 C 9.532316 10.384468 10.362716 9.524610 8.637402 30 C 8.201826 9.107616 9.154041 8.336012 7.386547 31 C 11.862263 12.741422 12.770114 11.966711 11.077657 32 H 4.597013 4.653193 4.852111 4.853538 4.740920 33 H 3.998334 5.085278 6.027162 5.968575 5.071242 34 H 1.083430 2.131310 3.400736 3.841768 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932128 2.699609 37 H 7.368887 8.601679 9.281297 8.861134 7.728426 38 H 9.134957 10.296030 10.773605 10.186358 9.068252 39 H 11.194543 12.254136 12.567228 11.893891 10.855593 40 H 9.929299 10.678622 10.518711 9.629448 8.837165 41 H 7.500199 8.329246 8.265406 7.391338 6.490443 42 H 4.044323 4.998010 5.092088 4.169040 2.930750 43 H 4.379763 5.607717 6.099948 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534070 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546575 1.469802 0.000000 26 C 6.020974 4.729144 3.021942 2.507409 1.401804 27 C 7.218285 5.986025 4.404790 3.777130 2.422696 28 C 7.412611 6.328983 5.211879 4.265364 2.795790 29 C 6.469642 5.544521 4.959180 3.756523 2.422448 30 C 5.104789 4.159741 3.782094 2.477236 1.402385 31 C 8.791731 7.742947 6.616583 5.695429 4.225875 32 H 6.489011 7.726912 9.826880 9.942860 11.273786 33 H 4.648791 5.306284 6.699951 7.282987 8.733584 34 H 3.892985 4.636599 6.310891 6.641681 8.012558 35 H 6.067216 7.165119 9.292791 9.036977 10.083725 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230909 2.931944 38 H 6.199354 4.841635 2.722695 2.742884 2.165586 39 H 8.154916 6.878251 5.066316 4.656419 3.408449 40 H 6.954298 6.188691 5.904572 4.627129 3.408402 41 H 4.473317 3.765968 4.049553 2.664149 2.147983 42 H 2.697412 3.880053 6.081448 5.890127 7.081470 43 H 2.828949 3.538347 5.256517 5.446313 6.767983 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422099 13.663965 13.865455 12.852350 11.528218 33 H 9.589506 10.945773 11.504656 10.809022 9.434459 34 H 9.054388 10.332258 10.679856 9.820282 8.468732 35 H 11.375019 12.404957 12.283295 11.103562 9.947074 36 H 6.241215 7.311726 7.303592 6.217291 4.921483 37 H 2.892096 4.220927 5.258394 5.288562 4.298191 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245949 9.402252 9.547365 8.565547 7.282956 43 H 7.731424 8.995386 9.398652 8.628795 7.304414 31 32 33 34 35 31 C 0.000000 32 H 15.219876 0.000000 33 H 12.926474 4.161934 0.000000 34 H 12.066831 4.876004 3.505437 0.000000 35 H 13.494621 5.436343 6.991745 4.274674 0.000000 36 H 8.619618 6.649197 5.427860 4.527123 5.885845 37 H 6.590173 10.691910 7.331828 7.063733 10.222168 38 H 4.581905 12.432725 9.311440 8.993202 11.677512 39 H 2.669250 14.558643 11.667769 11.168260 13.399927 40 H 2.672855 13.185746 11.440778 10.317037 11.195651 41 H 4.600288 10.766849 8.997343 7.879601 9.036758 42 H 10.871581 4.586751 3.835744 4.494689 6.126291 43 H 10.777111 5.160475 2.783029 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589316 2.240882 0.000000 39 H 8.311516 4.674703 2.460689 0.000000 40 H 6.547337 6.311455 4.962533 4.303520 0.000000 41 H 4.118517 4.774553 4.300162 4.962436 2.487304 42 H 2.700715 7.058699 8.381449 10.315816 8.934344 43 H 3.403367 6.086149 7.641431 9.794008 9.193189 41 42 43 41 H 0.000000 42 H 6.582991 0.000000 43 H 6.829215 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550335 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7161767464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6712105105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000080 -0.000047 0.000027 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2522 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 0.000000043 0.000000066 2 9 -0.000000524 -0.000000495 0.000000135 3 9 -0.000000706 0.000000186 -0.000000031 4 8 0.000000136 0.000000105 -0.000000095 5 1 0.000000272 -0.000000060 0.000000043 6 7 -0.000000184 0.000000544 -0.000000261 7 7 -0.000000509 0.000000556 -0.000000203 8 7 -0.000000304 0.000000490 -0.000000260 9 7 0.000000173 -0.000000203 0.000000091 10 7 0.000000513 -0.000000489 0.000000241 11 6 -0.000000530 0.000000549 -0.000000283 12 6 -0.000000059 0.000000561 -0.000000207 13 6 -0.000000138 0.000000441 -0.000000145 14 6 -0.000000165 0.000000171 0.000000001 15 6 -0.000000262 -0.000000092 0.000000142 16 6 -0.000000287 -0.000000203 0.000000076 17 6 -0.000000608 -0.000000466 0.000000118 18 6 -0.000000946 -0.000000390 -0.000000002 19 6 -0.000000754 0.000000361 0.000000198 20 6 -0.000000567 -0.000000127 0.000000062 21 6 -0.000000131 0.000000051 0.000000092 22 6 0.000000203 0.000000068 -0.000000106 23 6 0.000000672 -0.000000030 -0.000000033 24 6 0.000000399 -0.000000032 0.000000007 25 6 0.000000447 -0.000000166 0.000000077 26 6 0.000000766 -0.000000201 -0.000000018 27 6 0.000000761 -0.000000291 0.000000150 28 6 0.000000490 -0.000000343 0.000000142 29 6 0.000000188 -0.000000329 0.000000102 30 6 0.000000190 -0.000000352 0.000000090 31 6 0.000000503 -0.000000437 0.000000172 32 1 -0.000000693 0.000000607 -0.000000278 33 1 0.000000160 0.000000522 -0.000000230 34 1 -0.000000092 -0.000000161 0.000000084 35 1 -0.000001066 -0.000000378 0.000000134 36 1 -0.000000289 0.000000023 -0.000000054 37 1 0.000000914 -0.000000068 0.000000005 38 1 0.000000957 -0.000000119 0.000000069 39 1 0.000000982 -0.000000292 0.000000127 40 1 -0.000000013 -0.000000403 0.000000177 41 1 -0.000000051 -0.000000274 0.000000147 42 1 -0.000000368 0.000000518 -0.000000256 43 1 0.000000011 0.000000607 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 RMS 0.000000373 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 0.000000059 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 65 DE= -4.96D-11 DEPred=-1.60D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00067 0.00235 0.00537 0.00610 0.00881 Eigenvalues --- 0.01133 0.01394 0.01523 0.01590 0.01794 Eigenvalues --- 0.01826 0.01883 0.01995 0.02033 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02153 0.02168 Eigenvalues --- 0.02170 0.02191 0.02196 0.02201 0.02209 Eigenvalues --- 0.02252 0.02326 0.02343 0.02449 0.02474 Eigenvalues --- 0.02497 0.03458 0.04630 0.05290 0.05541 Eigenvalues --- 0.05790 0.06303 0.06427 0.07306 0.07550 Eigenvalues --- 0.08165 0.08275 0.09349 0.12639 0.14134 Eigenvalues --- 0.15278 0.15600 0.15879 0.15915 0.15978 Eigenvalues --- 0.15997 0.16007 0.16018 0.16047 0.16133 Eigenvalues --- 0.16439 0.16616 0.19558 0.21759 0.22044 Eigenvalues --- 0.22940 0.23233 0.23272 0.23643 0.23672 Eigenvalues --- 0.24003 0.24541 0.24850 0.24926 0.24986 Eigenvalues --- 0.25109 0.25260 0.25888 0.26009 0.26191 Eigenvalues --- 0.27619 0.31818 0.33155 0.33934 0.34400 Eigenvalues --- 0.34587 0.34906 0.35062 0.35269 0.35299 Eigenvalues --- 0.35313 0.35412 0.35490 0.35539 0.35824 Eigenvalues --- 0.36045 0.36088 0.36707 0.37286 0.40304 Eigenvalues --- 0.40789 0.41085 0.41735 0.42308 0.42449 Eigenvalues --- 0.43312 0.43985 0.44906 0.45467 0.45562 Eigenvalues --- 0.45942 0.46202 0.46657 0.47099 0.48620 Eigenvalues --- 0.48862 0.51076 0.51856 0.52272 0.53131 Eigenvalues --- 0.53934 0.54424 0.54610 0.56066 0.57882 Eigenvalues --- 0.60496 0.67615 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.28710280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36797 0.63203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59641 0.00000 0.00000 -0.00000 0.00000 2.59641 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 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1.78332 0.00000 -0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 -0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 -0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 -0.00000 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-0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.718261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083853 7.408586 1.301462 3 9 0 3.023844 10.139019 4.855564 4 8 0 2.705929 5.902438 5.080488 5 1 0 1.753009 5.744103 5.047659 6 7 0 4.790326 6.209168 1.518907 7 7 0 4.790069 8.214298 2.570605 8 7 0 4.681795 7.206345 3.464335 9 7 0 1.891367 7.702490 8.786325 10 7 0 -0.112513 9.178044 15.967684 11 6 0 4.855789 7.563846 1.423994 12 6 0 4.670876 6.022917 2.818359 13 6 0 4.425369 7.483153 4.851297 14 6 0 2.925409 7.294825 5.180926 15 6 0 2.069769 8.089612 4.135561 16 6 0 1.313787 7.389146 3.191955 17 6 0 0.638644 8.094484 2.203745 18 6 0 0.638875 9.495156 2.177032 19 6 0 1.427180 10.145328 3.095524 20 6 0 2.153027 9.479380 4.039610 21 6 0 2.572283 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399412 24 6 0 1.646973 6.822428 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215234 6.443641 12.212623 27 6 0 0.857592 6.921032 13.464287 28 6 0 0.557673 8.280375 13.629490 29 6 0 0.622576 9.153160 12.534085 30 6 0 0.980690 8.665582 11.286988 31 6 0 0.188204 8.776322 14.918939 32 1 0 4.962235 8.086608 0.483646 33 1 0 4.574575 5.079715 3.334963 34 1 0 1.295446 6.306354 3.159615 35 1 0 -0.023173 10.010608 1.482538 36 1 0 2.585224 8.898026 6.640209 37 1 0 1.578058 4.605297 10.009649 38 1 0 1.460617 5.391817 12.104697 39 1 0 0.812951 6.251909 14.317335 40 1 0 0.390642 10.204679 12.668835 41 1 0 1.034887 9.330065 10.431273 42 1 0 4.729545 8.509730 5.044907 43 1 0 5.000989 6.799677 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165622 0.000000 3 F 5.691221 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492055 4.578996 0.966543 0.000000 6 N 6.825983 5.024292 5.449538 4.138074 4.679068 7 N 6.491399 5.100492 3.470612 3.998481 4.632645 8 N 5.317812 5.237397 3.644845 2.866386 3.636324 9 N 2.607648 7.746680 4.761309 4.199634 4.222801 10 N 9.350053 14.772606 11.586174 11.713422 11.598236 11 C 7.237125 4.943600 4.665106 4.555450 5.105845 12 C 5.580282 5.179624 4.879059 2.998793 3.682589 13 C 4.263132 5.739336 3.002984 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536469 16 C 5.097572 2.351114 3.640562 2.777575 2.518476 17 C 6.407881 1.344088 4.111137 4.165860 3.854082 18 C 7.147740 2.375444 3.643785 5.060671 4.853060 19 C 6.759374 3.604392 2.376366 4.855657 4.825741 20 C 5.585189 4.097472 1.363534 3.766118 3.889534 21 C 2.824687 5.861858 2.883501 2.397035 2.669617 22 C 1.781323 6.744137 4.200558 2.863967 2.956003 23 C 1.696514 8.524874 6.629818 4.442439 4.359703 24 C 2.562703 8.665296 6.088163 4.896626 4.846887 25 C 3.993160 9.902529 7.084264 6.353100 6.278000 26 C 4.687197 11.030511 8.429306 7.306327 7.219090 27 C 6.065418 12.208945 9.442363 8.645344 8.545558 28 C 6.766602 12.375453 9.301524 9.129897 9.028252 29 C 6.313871 11.389222 8.105411 8.394263 8.303380 30 C 5.003751 10.120475 6.907149 7.009426 6.932585 31 C 8.190934 13.688695 10.543686 10.554301 10.444383 32 H 8.269704 5.156699 5.204173 5.567088 6.051171 33 H 5.038792 5.591039 5.505775 2.686181 3.366894 34 H 4.796661 2.563223 4.533533 2.417099 2.022424 35 H 8.148642 2.609022 4.547318 6.104942 5.836778 36 H 3.771409 6.151798 2.217523 3.379475 3.629879 37 H 2.431806 9.298004 7.699154 5.220277 5.093999 38 H 4.398594 11.097865 8.805085 7.151996 7.071872 39 H 6.757446 13.097904 10.465313 9.435298 9.331049 40 H 7.149426 11.715820 8.245318 9.025123 8.935049 41 H 4.950278 9.396654 5.974855 6.570534 6.508312 42 H 4.901827 6.196346 2.366400 3.300646 4.063062 43 H 3.913208 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544106 14.298457 13.535388 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794355 14.343654 13 C 3.586232 2.422630 1.437373 4.685480 12.125967 14 C 4.250524 3.337089 2.457520 3.772842 11.363522 15 C 4.217153 3.140807 2.837848 4.670257 12.080819 16 C 4.034571 3.626499 3.383945 5.632829 12.978974 17 C 4.610845 4.169326 4.327233 6.712178 13.826944 18 C 5.335297 4.362100 4.820893 6.961691 13.814747 19 C 5.412008 3.913240 4.400700 6.210326 12.999954 20 C 4.899345 3.272981 3.448521 5.075147 12.145058 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849861 1.338656 8.896439 23 C 8.476240 7.957150 6.838787 2.308627 7.765169 24 C 8.852590 7.979646 7.010184 1.343711 6.858038 25 C 10.272618 9.277849 8.369648 2.435455 5.388488 26 C 11.277935 10.434711 9.440937 3.712327 4.831186 27 C 12.596240 11.653722 10.710041 4.854142 3.507450 28 C 12.995056 11.841305 11.022354 5.056574 2.592703 29 C 12.139661 10.840683 10.125596 4.214258 3.511493 30 C 10.768598 9.523149 8.776186 2.830228 4.833904 31 C 14.398981 13.189935 12.404238 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330944 33 H 2.149482 3.233619 2.133258 6.617848 14.083705 34 H 3.862067 4.024870 3.517129 5.827880 13.201348 35 H 6.133682 5.251469 5.824786 7.895453 14.509328 36 H 6.190329 4.678729 4.164561 2.552755 9.713804 37 H 9.218664 8.870247 7.696737 3.344740 7.698456 38 H 11.127173 10.485731 9.398103 4.066490 5.633198 39 H 13.402280 12.556039 11.561423 5.818869 3.484594 40 H 12.634960 11.193339 10.588995 4.856645 3.491354 41 H 10.162362 8.782735 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966589 43 H 4.011318 3.242778 2.081802 4.627147 11.906999 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573795 2.535532 1.567353 0.000000 16 C 3.962573 3.643653 3.527634 2.561685 1.397339 17 C 4.321331 4.574718 4.660745 3.838275 2.404175 18 C 4.698871 5.359551 5.053453 4.369562 2.803364 19 C 4.605803 5.252872 4.377106 3.836530 2.391771 20 C 4.220858 4.447264 3.131661 2.582917 1.395562 21 C 5.581672 4.612146 2.510356 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218523 5.641430 4.738769 5.883232 24 C 8.974042 7.624611 5.689305 4.788991 5.792463 25 C 10.328739 9.050336 7.007738 6.153478 7.062414 26 C 11.441285 10.018516 8.097818 7.286561 8.287242 27 C 12.703049 11.343877 9.339626 8.545740 9.479456 28 C 12.959990 11.785377 9.625555 8.829254 9.615483 29 C 11.995004 10.981006 8.733578 7.926247 8.588405 30 C 10.654054 9.608269 7.394732 6.553236 7.256772 31 C 14.330735 13.194682 10.999239 10.223308 10.967821 32 H 1.081141 3.129632 4.441707 5.180735 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155684 3.404456 3.747408 2.778408 2.175329 35 H 5.458420 6.302397 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930564 2.194421 2.681881 37 H 9.654533 7.955490 6.557273 5.689067 6.847418 38 H 11.415879 9.845817 8.110194 7.328414 8.435418 39 H 13.575859 12.131054 10.206439 9.435260 10.422345 40 H 12.383779 11.525598 9.208671 8.423839 8.950404 41 H 9.942328 9.061684 6.785468 5.939901 6.499669 42 H 3.744548 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371291 1.373963 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031891 4.286616 3.005126 22 C 4.542731 5.742091 6.165850 5.524374 4.314031 23 C 6.509094 7.736547 8.337991 7.848747 6.698767 24 C 6.612687 7.740255 8.114276 7.460813 6.338330 25 C 7.918065 8.963320 9.218833 8.503286 7.447991 26 C 9.070620 10.160481 10.505094 9.842200 8.768883 27 C 10.293108 11.323637 11.579123 10.873444 9.851287 28 C 10.502768 11.427544 11.516991 10.733058 9.795334 29 C 9.532309 10.384458 10.362710 9.524611 8.637407 30 C 8.201817 9.107604 9.154033 8.336011 7.386551 31 C 11.862266 12.741427 12.770121 11.966719 11.077663 32 H 4.597017 4.653197 4.852114 4.853540 4.740922 33 H 3.998333 5.085277 6.027160 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841768 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699608 37 H 7.368895 8.601689 9.281307 8.861142 7.728431 38 H 9.134979 10.296062 10.773633 10.186372 9.068254 39 H 11.194563 12.254164 12.567255 11.893907 10.855598 40 H 9.929284 10.678601 10.518695 9.629445 8.837171 41 H 7.500179 8.329219 8.265384 7.391330 6.490446 42 H 4.044323 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021944 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265364 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477236 1.402384 31 C 8.791733 7.742948 6.616580 5.695428 4.225874 32 H 6.489012 7.726913 9.826878 9.942859 11.273786 33 H 4.648791 5.306281 6.699945 7.282982 8.733579 34 H 3.892984 4.636601 6.310898 6.641685 8.012561 35 H 6.067216 7.165123 9.292802 9.036985 10.083733 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722700 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697413 3.880051 6.081441 5.890122 7.081466 43 H 2.828949 3.538342 5.256506 5.446305 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663957 13.865458 12.852364 11.528231 33 H 9.589490 10.945759 11.504652 10.809029 9.434467 34 H 9.054404 10.332271 10.679857 9.820271 8.468720 35 H 11.375044 12.404981 12.283303 11.103553 9.947064 36 H 6.241208 7.311721 7.303596 6.217303 4.921495 37 H 2.892100 4.220927 5.258387 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245924 9.402232 9.547366 8.565570 7.282979 43 H 7.731393 8.995362 9.398650 8.628814 7.304434 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066831 4.876008 3.505436 0.000000 35 H 13.494629 5.436346 6.991744 4.274674 0.000000 36 H 8.619622 6.649199 5.427861 4.527120 5.885842 37 H 6.590165 10.691909 7.331823 7.063740 10.222179 38 H 4.581906 12.432700 9.311411 8.993227 11.677547 39 H 2.669250 14.558627 11.667749 11.168280 13.399960 40 H 2.672855 13.185769 11.440792 10.317018 11.195630 41 H 4.600288 10.766872 8.997360 7.879577 9.036730 42 H 10.871585 4.586750 3.835744 4.494689 6.126291 43 H 10.777111 5.160475 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240900 0.000000 39 H 8.311507 4.674707 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058692 8.381402 10.315784 8.934384 43 H 3.403370 6.086139 7.641377 9.793970 9.193224 41 42 43 41 H 0.000000 42 H 6.583038 0.000000 43 H 6.829258 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160333307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710670751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000050 0.000030 -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3043 2894. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1920 45. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 0.000000033 0.000000097 2 9 -0.000000517 -0.000000488 0.000000158 3 9 -0.000000671 0.000000224 -0.000000012 4 8 0.000000158 0.000000135 -0.000000053 5 1 0.000000225 -0.000000075 0.000000026 6 7 -0.000000213 0.000000563 -0.000000242 7 7 -0.000000526 0.000000567 -0.000000212 8 7 -0.000000253 0.000000522 -0.000000236 9 7 0.000000149 -0.000000172 0.000000091 10 7 0.000000524 -0.000000497 0.000000206 11 6 -0.000000509 0.000000522 -0.000000268 12 6 -0.000000063 0.000000532 -0.000000249 13 6 -0.000000157 0.000000485 -0.000000195 14 6 -0.000000145 0.000000123 -0.000000031 15 6 -0.000000293 -0.000000098 0.000000089 16 6 -0.000000282 -0.000000210 0.000000096 17 6 -0.000000579 -0.000000352 0.000000128 18 6 -0.000000932 -0.000000442 0.000000028 19 6 -0.000000844 0.000000331 0.000000099 20 6 -0.000000594 -0.000000161 0.000000069 21 6 -0.000000103 0.000000077 0.000000053 22 6 0.000000173 0.000000007 -0.000000030 23 6 0.000000669 -0.000000056 -0.000000018 24 6 0.000000432 -0.000000069 -0.000000040 25 6 0.000000450 -0.000000208 0.000000084 26 6 0.000000741 -0.000000206 -0.000000005 27 6 0.000000763 -0.000000378 0.000000097 28 6 0.000000489 -0.000000356 0.000000134 29 6 0.000000219 -0.000000290 0.000000069 30 6 0.000000214 -0.000000319 0.000000081 31 6 0.000000470 -0.000000391 0.000000296 32 1 -0.000000698 0.000000604 -0.000000268 33 1 0.000000179 0.000000509 -0.000000235 34 1 -0.000000089 -0.000000162 0.000000073 35 1 -0.000001031 -0.000000390 0.000000167 36 1 -0.000000291 0.000000052 -0.000000047 37 1 0.000000921 -0.000000047 -0.000000013 38 1 0.000000923 -0.000000113 0.000000073 39 1 0.000000962 -0.000000297 0.000000136 40 1 -0.000000006 -0.000000370 0.000000186 41 1 -0.000000035 -0.000000256 0.000000142 42 1 -0.000000368 0.000000524 -0.000000244 43 1 0.000000024 0.000000591 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001031 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000044 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 66 DE= 9.09D-12 DEPred=-2.72D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00061 0.00272 0.00536 0.00611 0.00881 Eigenvalues --- 0.01148 0.01393 0.01515 0.01593 0.01794 Eigenvalues --- 0.01824 0.01878 0.01987 0.02025 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02156 0.02168 Eigenvalues --- 0.02170 0.02185 0.02196 0.02201 0.02206 Eigenvalues --- 0.02232 0.02322 0.02347 0.02449 0.02475 Eigenvalues --- 0.02498 0.03455 0.04616 0.05298 0.05543 Eigenvalues --- 0.05770 0.06307 0.06423 0.07300 0.07571 Eigenvalues --- 0.08164 0.08296 0.09352 0.12643 0.14111 Eigenvalues --- 0.15289 0.15581 0.15883 0.15904 0.15978 Eigenvalues --- 0.15997 0.16007 0.16020 0.16047 0.16140 Eigenvalues --- 0.16446 0.16595 0.19612 0.21744 0.22042 Eigenvalues --- 0.22949 0.23241 0.23272 0.23634 0.23662 Eigenvalues --- 0.24006 0.24546 0.24866 0.24938 0.24985 Eigenvalues --- 0.25106 0.25267 0.25884 0.26011 0.26198 Eigenvalues --- 0.27647 0.31838 0.33163 0.33928 0.34404 Eigenvalues --- 0.34572 0.34915 0.35048 0.35269 0.35296 Eigenvalues --- 0.35313 0.35406 0.35498 0.35537 0.35810 Eigenvalues --- 0.36040 0.36075 0.36747 0.37273 0.40245 Eigenvalues --- 0.40835 0.41106 0.41764 0.42300 0.42448 Eigenvalues --- 0.43173 0.43998 0.44910 0.45470 0.45615 Eigenvalues --- 0.45937 0.46192 0.46652 0.47099 0.48648 Eigenvalues --- 0.48761 0.51140 0.51876 0.52283 0.53124 Eigenvalues --- 0.53909 0.54440 0.54624 0.56062 0.57941 Eigenvalues --- 0.60511 0.67595 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.13523139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97162 0.02838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 -0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 -0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59641 0.00000 -0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 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A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 -0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 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0.00000 2.10388 A60 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 -0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 -0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 -0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 -0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D4 3.11872 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0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 -0.00000 -0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 -0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 -0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 -0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 -0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23558 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 -0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 -0.00000 -0.00000 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0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 0.00000 -0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 -0.00000 0.00000 -0.00000 -2.96713 D80 0.17257 -0.00000 -0.00000 -0.00000 -0.00000 0.17257 D81 0.19364 -0.00000 -0.00000 -0.00000 -0.00000 0.19363 D82 -2.94985 -0.00000 -0.00000 -0.00000 -0.00000 -2.94986 D83 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 -0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.789583D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767731 2 9 0 -0.083846 7.408583 1.301453 3 9 0 3.023836 10.139020 4.855565 4 8 0 2.705926 5.902439 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790330 6.209167 1.518911 7 7 0 4.790071 8.214297 2.570607 8 7 0 4.681793 7.206346 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112504 9.178042 15.967688 11 6 0 4.855793 7.563845 1.423997 12 6 0 4.670876 6.022917 2.818363 13 6 0 4.425365 7.483155 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389145 3.191950 17 6 0 0.638647 8.094483 2.203738 18 6 0 0.638877 9.495155 2.177025 19 6 0 1.427178 10.145329 3.095520 20 6 0 2.153023 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399411 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215234 6.443640 12.212622 27 6 0 0.857594 6.921030 13.464288 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622579 9.153159 12.534087 30 6 0 0.980692 8.665582 11.286990 31 6 0 0.188211 8.776321 14.918942 32 1 0 4.962241 8.086606 0.483649 33 1 0 4.574574 5.079715 3.334967 34 1 0 1.295449 6.306354 3.159610 35 1 0 -0.023169 10.010606 1.482528 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460615 5.391817 12.104695 39 1 0 0.812953 6.251907 14.317335 40 1 0 0.390647 10.204679 12.668838 41 1 0 1.034889 9.330066 10.431276 42 1 0 4.729540 8.509733 5.044909 43 1 0 5.000984 6.799680 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222803 10 N 9.350053 14.772619 11.586172 11.713422 11.598239 11 C 7.237124 4.943597 4.665110 4.555450 5.105845 12 C 5.580279 5.179621 4.879062 2.998793 3.682588 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956005 23 C 1.696514 8.524880 6.629815 4.442438 4.359704 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084262 6.353099 6.278002 26 C 4.687197 11.030519 8.429304 7.306326 7.219091 27 C 6.065418 12.208955 9.442361 8.645343 8.545560 28 C 6.766601 12.375465 9.301522 9.129897 9.028254 29 C 6.313870 11.389234 8.105409 8.394263 8.303383 30 C 5.003751 10.120486 6.907147 7.009426 6.932588 31 C 8.190933 13.688708 10.543684 10.554300 10.444386 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417098 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298011 7.699151 5.220276 5.094001 38 H 4.398593 11.097872 8.805083 7.151994 7.071873 39 H 6.757445 13.097914 10.465311 9.435296 9.331050 40 H 7.149426 11.715833 8.245316 9.025123 8.935052 41 H 4.950278 9.396665 5.974853 6.570534 6.508315 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913205 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626497 3.383943 5.632833 12.978981 17 C 4.610843 4.169324 4.327231 6.712183 13.826954 18 C 5.335296 4.362099 4.820891 6.961696 13.814757 19 C 5.412010 3.913242 4.400701 6.210329 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277932 10.434709 9.440934 3.712327 4.831186 27 C 12.596237 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139660 10.840682 10.125594 4.214258 3.511493 30 C 10.768597 9.523148 8.776184 2.830228 4.833904 31 C 14.398979 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024867 3.517126 5.827884 13.201356 35 H 6.133680 5.251468 5.824785 7.895459 14.509342 36 H 6.190329 4.678731 4.164561 2.552755 9.713804 37 H 9.218661 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485729 9.398100 4.066490 5.633198 39 H 13.402277 12.556037 11.561420 5.818869 3.484595 40 H 12.634960 11.193338 10.588992 4.856645 3.491354 41 H 10.162361 8.782735 8.145447 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806896 7.218519 5.641427 4.738768 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018512 8.097815 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615486 29 C 11.995004 10.981003 8.733574 7.926247 8.588409 30 C 10.654053 9.608266 7.394729 6.553236 7.256776 31 C 14.330734 13.194678 10.999235 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454145 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415877 9.845813 8.110190 7.328413 8.435420 39 H 13.575857 12.131050 10.206435 9.435259 10.422347 40 H 12.383779 11.525596 9.208667 8.423840 8.950408 41 H 9.942329 9.061682 6.785465 5.939901 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542733 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848750 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070624 10.160487 10.505100 9.842204 8.768885 27 C 10.293113 11.323644 11.579130 10.873449 9.851289 28 C 10.502775 11.427553 11.517000 10.733064 9.795337 29 C 9.532316 10.384468 10.362720 9.524617 8.637411 30 C 8.201824 9.107613 9.154042 8.336017 7.386554 31 C 11.862273 12.741437 12.770132 11.966726 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368898 8.601694 9.281312 8.861145 7.728432 38 H 9.134983 10.296067 10.773638 10.186375 9.068255 39 H 11.194568 12.254171 12.567262 11.893912 10.855600 40 H 9.929292 10.678612 10.518706 9.629452 8.837174 41 H 7.500186 8.329228 8.265393 7.391337 6.490450 42 H 4.044321 4.998008 5.092085 4.169039 2.930748 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012567 35 H 6.067218 7.165128 9.292808 9.036992 10.083742 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855380 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841625 2.722699 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828947 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865458 12.852364 11.528231 33 H 9.589485 10.945754 11.504648 10.809025 9.434463 34 H 9.054408 10.332276 10.679864 9.820279 8.468727 35 H 11.375052 12.404991 12.283315 11.103566 9.947075 36 H 6.241207 7.311721 7.303596 6.217302 4.921495 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245921 9.402228 9.547362 8.565566 7.282975 43 H 7.731388 8.995355 9.398644 8.628808 7.304428 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494642 5.436345 6.991741 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885845 37 H 6.590164 10.691907 7.331818 7.063744 10.222185 38 H 4.581906 12.432698 9.311406 8.993231 11.677554 39 H 2.669250 14.558626 11.667743 11.168285 13.399970 40 H 2.672855 13.185771 11.440789 10.317026 11.195644 41 H 4.600288 10.766873 8.997358 7.879584 9.036742 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589299 2.240898 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303520 0.000000 41 H 4.118539 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381400 10.315780 8.934380 43 H 3.403369 6.086134 7.641371 9.793963 9.193218 41 42 43 41 H 0.000000 42 H 6.583035 0.000000 43 H 6.829253 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159850197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710187629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3188 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000000011 0.000000034 2 9 -0.000000510 -0.000000458 0.000000184 3 9 -0.000000742 0.000000165 -0.000000120 4 8 0.000000144 0.000000091 -0.000000045 5 1 0.000000228 -0.000000073 0.000000031 6 7 -0.000000238 0.000000550 -0.000000188 7 7 -0.000000523 0.000000591 -0.000000273 8 7 -0.000000239 0.000000482 -0.000000203 9 7 0.000000144 -0.000000193 0.000000042 10 7 0.000000507 -0.000000481 0.000000246 11 6 -0.000000506 0.000000568 -0.000000259 12 6 -0.000000043 0.000000495 -0.000000291 13 6 -0.000000181 0.000000496 -0.000000173 14 6 -0.000000120 0.000000199 -0.000000056 15 6 -0.000000376 -0.000000023 -0.000000016 16 6 -0.000000253 -0.000000092 0.000000157 17 6 -0.000000553 -0.000000413 0.000000146 18 6 -0.000000895 -0.000000409 0.000000063 19 6 -0.000000820 0.000000218 0.000000124 20 6 -0.000000585 -0.000000183 0.000000110 21 6 -0.000000097 0.000000051 -0.000000026 22 6 0.000000192 0.000000109 -0.000000032 23 6 0.000000658 -0.000000022 0.000000036 24 6 0.000000423 -0.000000096 0.000000063 25 6 0.000000449 -0.000000198 0.000000096 26 6 0.000000752 -0.000000160 -0.000000055 27 6 0.000000791 -0.000000446 0.000000083 28 6 0.000000482 -0.000000323 0.000000127 29 6 0.000000213 -0.000000258 0.000000006 30 6 0.000000209 -0.000000371 0.000000095 31 6 0.000000474 -0.000000396 0.000000294 32 1 -0.000000703 0.000000602 -0.000000264 33 1 0.000000182 0.000000524 -0.000000235 34 1 -0.000000093 -0.000000159 0.000000068 35 1 -0.000001027 -0.000000392 0.000000190 36 1 -0.000000288 0.000000057 -0.000000046 37 1 0.000000902 -0.000000094 0.000000012 38 1 0.000000924 -0.000000129 0.000000090 39 1 0.000000956 -0.000000302 0.000000164 40 1 -0.000000011 -0.000000371 0.000000199 41 1 -0.000000038 -0.000000245 0.000000148 42 1 -0.000000351 0.000000516 -0.000000244 43 1 0.000000033 0.000000587 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001027 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000036 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 67 Trust test= 0.00D+00 RLast= 9.93D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00062 0.00261 0.00537 0.00616 0.00887 Eigenvalues --- 0.01140 0.01393 0.01518 0.01592 0.01794 Eigenvalues --- 0.01826 0.01884 0.01985 0.02027 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02167 Eigenvalues --- 0.02170 0.02189 0.02196 0.02202 0.02211 Eigenvalues --- 0.02241 0.02322 0.02348 0.02449 0.02475 Eigenvalues --- 0.02498 0.03462 0.04630 0.05299 0.05538 Eigenvalues --- 0.05770 0.06303 0.06427 0.07293 0.07578 Eigenvalues --- 0.08164 0.08296 0.09356 0.12628 0.14069 Eigenvalues --- 0.15316 0.15598 0.15886 0.15907 0.15979 Eigenvalues --- 0.15997 0.16008 0.16022 0.16046 0.16142 Eigenvalues --- 0.16440 0.16624 0.19592 0.21783 0.22044 Eigenvalues --- 0.22961 0.23260 0.23271 0.23628 0.23667 Eigenvalues --- 0.24006 0.24554 0.24850 0.24923 0.24983 Eigenvalues --- 0.25110 0.25262 0.25886 0.26036 0.26200 Eigenvalues --- 0.27646 0.31800 0.33149 0.33991 0.34403 Eigenvalues --- 0.34604 0.34913 0.35055 0.35271 0.35292 Eigenvalues --- 0.35313 0.35408 0.35495 0.35536 0.35804 Eigenvalues --- 0.36038 0.36101 0.36733 0.37255 0.40233 Eigenvalues --- 0.40787 0.41172 0.41830 0.42295 0.42442 Eigenvalues --- 0.43158 0.44002 0.44927 0.45468 0.45610 Eigenvalues --- 0.45936 0.46193 0.46654 0.47120 0.48585 Eigenvalues --- 0.48786 0.51143 0.51851 0.52275 0.53144 Eigenvalues --- 0.53916 0.54304 0.54562 0.56061 0.57835 Eigenvalues --- 0.60466 0.67613 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.58305160D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.20372663D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D2 3.08250 0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83159 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 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0.00000 0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07610 D72 -3.12353 0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00004 0.00004 -2.96709 D80 0.17257 0.00000 0.00000 0.00004 0.00004 0.17261 D81 0.19363 0.00000 0.00000 0.00004 0.00004 0.19368 D82 -2.94986 0.00000 0.00000 0.00005 0.00005 -2.94981 D83 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.332708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083860 7.408607 1.301469 3 9 0 3.023865 10.139016 4.855566 4 8 0 2.705922 5.902437 5.080488 5 1 0 1.753000 5.744109 5.047658 6 7 0 4.790315 6.209156 1.518904 7 7 0 4.790074 8.214285 2.570603 8 7 0 4.681794 7.206333 3.464333 9 7 0 1.891372 7.702492 8.786325 10 7 0 -0.112527 9.178037 15.967682 11 6 0 4.855787 7.563834 1.423992 12 6 0 4.670866 6.022905 2.818356 13 6 0 4.425371 7.483142 4.851296 14 6 0 2.925411 7.294823 5.180926 15 6 0 2.069775 8.089617 4.135563 16 6 0 1.313785 7.389157 3.191958 17 6 0 0.638645 8.094500 2.203750 18 6 0 0.638886 9.495172 2.177038 19 6 0 1.427198 10.145340 3.095529 20 6 0 2.153042 9.479384 4.039612 21 6 0 2.572289 7.821416 6.510676 22 6 0 2.210276 7.097097 7.635761 23 6 0 1.754867 5.480950 9.399411 24 6 0 1.646975 6.822431 9.771881 25 6 0 1.277032 7.306407 11.109501 26 6 0 1.215277 6.443650 12.212629 27 6 0 0.857632 6.921038 13.464294 28 6 0 0.557667 8.280372 13.629489 29 6 0 0.622529 9.153151 12.534075 30 6 0 0.980648 8.665575 11.286979 31 6 0 0.188194 8.776318 14.918937 32 1 0 4.962235 8.086595 0.483644 33 1 0 4.574560 5.079703 3.334960 34 1 0 1.295436 6.306365 3.159618 35 1 0 -0.023159 10.010630 1.482545 36 1 0 2.585237 8.898025 6.640210 37 1 0 1.578045 4.605302 10.009648 38 1 0 1.460698 5.391835 12.104708 39 1 0 0.813024 6.251922 14.317348 40 1 0 0.390560 10.204663 12.668819 41 1 0 1.034814 9.330054 10.431258 42 1 0 4.729554 8.509717 5.044905 43 1 0 5.000988 6.799662 5.480923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165621 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254442 0.000000 5 H 2.787430 4.492053 4.578996 0.966543 0.000000 6 N 6.825981 5.024295 5.449537 4.138073 4.679066 7 N 6.491398 5.100495 3.470611 3.998481 4.632644 8 N 5.317811 5.237399 3.644844 2.866386 3.636323 9 N 2.607648 7.746676 4.761308 4.199634 4.222801 10 N 9.350051 14.772594 11.586180 11.713420 11.598232 11 C 7.237124 4.943604 4.665105 4.555449 5.105843 12 C 5.580280 5.179627 4.879058 2.998792 3.682588 13 C 4.263131 5.739337 3.002983 2.346841 3.194427 14 C 3.335855 4.911094 2.864435 1.413153 1.948594 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407880 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375445 3.643785 5.060672 4.853059 19 C 6.759375 3.604393 2.376366 4.855658 4.825742 20 C 5.585189 4.097472 1.363535 3.766118 3.889534 21 C 2.824686 5.861857 2.883501 2.397035 2.669618 22 C 1.781323 6.744135 4.200558 2.863966 2.956003 23 C 1.696514 8.524872 6.629817 4.442438 4.359703 24 C 2.562702 8.665291 6.088162 4.896624 4.846886 25 C 3.993158 9.902523 7.084265 6.353098 6.277998 26 C 4.687196 11.030517 8.429300 7.306324 7.219093 27 C 6.065416 12.208949 9.442359 8.645342 8.545561 28 C 6.766599 12.375443 9.301527 9.129895 9.028248 29 C 6.313868 11.389199 8.105421 8.394262 8.303371 30 C 5.003749 10.120453 6.907159 7.009425 6.932577 31 C 8.190931 13.688685 10.543691 10.554299 10.444379 32 H 8.269703 5.156702 5.204172 5.567088 6.051169 33 H 5.038791 5.591042 5.505774 2.686181 3.366893 34 H 4.796661 2.563223 4.533533 2.417099 2.022423 35 H 8.148642 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151796 2.217523 3.379474 3.629880 37 H 2.431807 9.298001 7.699153 5.220276 5.094000 38 H 4.398593 11.097883 8.805072 7.151991 7.071881 39 H 6.757445 13.097917 10.465307 9.435295 9.331055 40 H 7.149424 11.715787 8.245334 9.025122 8.935037 41 H 4.950276 9.396619 5.974872 6.570533 6.508298 42 H 4.901826 6.196347 2.366398 3.300646 4.063061 43 H 3.913207 6.610168 3.930824 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029613 0.000000 10 N 15.544109 14.298463 13.535393 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453437 12 C 1.318156 2.208561 1.348298 6.794355 14.343657 13 C 3.586232 2.422630 1.437373 4.685480 12.125974 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217153 3.140807 2.837848 4.670255 12.080817 16 C 4.034572 3.626500 3.383947 5.632827 12.978967 17 C 4.610847 4.169328 4.327235 6.712175 13.826935 18 C 5.335298 4.362101 4.820894 6.961688 13.814741 19 C 5.412009 3.913241 4.400701 6.210325 12.999953 20 C 4.899344 3.272980 3.448520 5.075146 12.145060 21 C 5.695332 4.538402 3.756134 2.378313 9.923892 22 C 6.697834 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838786 2.308627 7.765166 24 C 8.852589 7.979645 7.010183 1.343711 6.858038 25 C 10.272617 9.277849 8.369648 2.435455 5.388488 26 C 11.277927 10.434701 9.440927 3.712323 4.831187 27 C 12.596234 11.653716 10.710034 4.854140 3.507450 28 C 12.995057 11.841308 11.022357 5.056574 2.592704 29 C 12.139668 10.840696 10.125609 4.214262 3.511493 30 C 10.768605 9.523161 8.776198 2.830233 4.833905 31 C 14.398983 13.189941 12.404243 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617848 14.083707 34 H 3.862069 4.024872 3.517132 5.827877 13.201340 35 H 6.133683 5.251470 5.824787 7.895451 14.509321 36 H 6.190328 4.678729 4.164561 2.552755 9.713809 37 H 9.218663 8.870247 7.696737 3.344739 7.698450 38 H 11.127157 10.485711 9.398082 4.066483 5.633199 39 H 13.402270 12.556027 11.561410 5.818866 3.484595 40 H 12.634973 11.193360 10.589015 4.856651 3.491354 41 H 10.162374 8.782757 8.145471 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966598 43 H 4.011318 3.242778 2.081802 4.627148 11.907007 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232407 3.200957 1.547256 0.000000 15 C 3.923127 3.573795 2.535532 1.567353 0.000000 16 C 3.962574 3.643654 3.527635 2.561685 1.397339 17 C 4.321333 4.574719 4.660746 3.838275 2.404175 18 C 4.698872 5.359552 5.053453 4.369562 2.803364 19 C 4.605804 5.252873 4.377106 3.836531 2.391772 20 C 4.220857 4.447264 3.131660 2.582917 1.395562 21 C 5.581672 4.612146 2.510356 1.473170 2.442460 22 C 6.767765 5.515051 3.578956 2.564514 3.640910 23 C 8.806896 7.218521 5.641429 4.738768 5.883231 24 C 8.974041 7.624609 5.689305 4.788990 5.792461 25 C 10.328738 9.050335 7.007739 6.153478 7.062412 26 C 11.441277 10.018507 8.097807 7.286556 8.287241 27 C 12.703043 11.343870 9.339618 8.545736 9.479456 28 C 12.959993 11.785378 9.625559 8.829254 9.615481 29 C 11.995014 10.981014 8.733593 7.926251 8.588401 30 C 10.654063 9.608277 7.394747 6.553239 7.256768 31 C 14.330739 13.194684 10.999244 10.223309 10.967819 32 H 1.081141 3.129632 4.441707 5.180735 4.658631 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155686 3.404459 3.747409 2.778409 2.175329 35 H 5.458421 6.302398 6.125855 5.454145 3.887051 36 H 5.843320 5.217541 2.930564 2.194421 2.681880 37 H 9.654532 7.955489 6.557273 5.689066 6.847417 38 H 11.415862 9.845799 8.110169 7.328404 8.435418 39 H 13.575849 12.131043 10.206425 9.435254 10.422346 40 H 12.383795 11.525613 9.208695 8.423846 8.950399 41 H 9.942345 9.061699 6.785495 5.939908 6.499662 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760201 2.371293 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575551 4.728970 5.031890 4.286617 3.005126 22 C 4.542729 5.742089 6.165849 5.524374 4.314030 23 C 6.509092 7.736545 8.337989 7.848747 6.698766 24 C 6.612684 7.740252 8.114273 7.460812 6.338329 25 C 7.918061 8.963315 9.218829 8.503284 7.447990 26 C 9.070622 10.160485 10.505099 9.842202 8.768882 27 C 10.293109 11.323640 11.579126 10.873446 9.851287 28 C 10.502763 11.427537 11.516986 10.733057 9.795335 29 C 9.532296 10.384441 10.362696 9.524605 8.637407 30 C 8.201804 9.107587 9.154019 8.336004 7.386550 31 C 11.862260 12.741419 12.770116 11.966718 11.077664 32 H 4.597018 4.653199 4.852115 4.853541 4.740921 33 H 3.998334 5.085279 6.027161 5.968575 5.071240 34 H 1.083430 2.131310 3.400737 3.841770 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972872 4.910911 4.905585 3.932126 2.699607 37 H 7.368892 8.601686 9.281305 8.861141 7.728430 38 H 9.134988 10.296074 10.773643 10.186376 9.068251 39 H 11.194569 12.254173 12.567264 11.893912 10.855598 40 H 9.929266 10.678577 10.518675 9.629436 8.837171 41 H 7.500158 8.329192 8.265360 7.391318 6.490445 42 H 4.044323 4.998010 5.092087 4.169039 2.930748 43 H 4.379764 5.607718 6.099948 5.445699 4.167623 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404788 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469654 5.544527 4.959170 3.756522 2.422447 30 C 5.104802 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489012 7.726912 9.826876 9.942857 11.273786 33 H 4.648790 5.306280 6.699943 7.282981 8.733578 34 H 3.892984 4.636599 6.310896 6.641681 8.012557 35 H 6.067216 7.165122 9.292801 9.036983 10.083729 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199331 4.841619 2.722703 2.742879 2.165585 39 H 8.154904 6.878244 5.066317 4.656417 3.408449 40 H 6.954318 6.188700 5.904561 4.627129 3.408401 41 H 4.473342 3.765981 4.049542 2.664149 2.147983 42 H 2.697412 3.880051 6.081441 5.890122 7.081468 43 H 2.828949 3.538343 5.256506 5.446305 6.767978 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422079 13.663951 13.865461 12.852373 11.528239 33 H 9.589481 10.945752 11.504653 10.809036 9.434474 34 H 9.054407 10.332272 10.679850 9.820257 8.468705 35 H 11.375050 12.404986 12.283297 11.103536 9.947046 36 H 6.241202 7.311718 7.303599 6.217311 4.921504 37 H 2.892102 4.220926 5.258380 5.288542 4.298172 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410738 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245911 9.402223 9.547372 8.565590 7.282999 43 H 7.731379 8.995351 9.398655 8.628834 7.304454 31 32 33 34 35 31 C 0.000000 32 H 15.219884 0.000000 33 H 12.926473 4.161934 0.000000 34 H 12.066824 4.876010 3.505438 0.000000 35 H 13.494622 5.436347 6.991745 4.274675 0.000000 36 H 8.619626 6.649199 5.427860 4.527119 5.885841 37 H 6.590158 10.691908 7.331822 7.063738 10.222177 38 H 4.581907 12.432684 9.311394 8.993238 11.677562 39 H 2.669250 14.558618 11.667738 11.168287 13.399972 40 H 2.672855 13.185785 11.440805 10.316998 11.195604 41 H 4.600288 10.766887 8.997374 7.879554 9.036701 42 H 10.871593 4.586750 3.835744 4.494690 6.126290 43 H 10.777118 5.160475 2.783030 4.400331 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589287 2.240912 0.000000 39 H 8.311501 4.674708 2.460692 0.000000 40 H 6.547369 6.311432 4.962533 4.303521 0.000000 41 H 4.118557 4.774530 4.300161 4.962437 2.487305 42 H 2.700718 7.058693 8.381374 10.315767 8.934416 43 H 3.403370 6.086140 7.641345 9.793951 9.193255 41 42 43 41 H 0.000000 42 H 6.583074 0.000000 43 H 6.829293 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7161342349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6711679613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000033 0.000020 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2115 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1176 788. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000000049 0.000000007 2 9 -0.000000411 -0.000000382 0.000000291 3 9 -0.000000669 0.000000227 -0.000000022 4 8 0.000000247 0.000000047 -0.000000089 5 1 0.000000137 -0.000000094 0.000000040 6 7 -0.000000195 0.000000542 -0.000000345 7 7 -0.000000535 0.000000481 -0.000000252 8 7 -0.000000283 0.000000559 -0.000000239 9 7 0.000000199 0.000000063 -0.000000119 10 7 0.000000556 -0.000000537 0.000000116 11 6 -0.000000503 0.000000641 -0.000000235 12 6 -0.000000060 0.000000567 -0.000000173 13 6 -0.000000171 0.000000390 -0.000000269 14 6 0.000000003 0.000000360 -0.000000107 15 6 -0.000000336 -0.000000213 0.000000104 16 6 -0.000000401 -0.000000129 -0.000000067 17 6 -0.000000522 -0.000000113 0.000000128 18 6 -0.000000750 -0.000000275 0.000000290 19 6 -0.000001037 -0.000000455 -0.000000120 20 6 -0.000000736 0.000000213 -0.000000075 21 6 -0.000000113 0.000000061 -0.000000105 22 6 0.000000088 0.000000022 0.000000148 23 6 0.000000682 -0.000000189 -0.000000045 24 6 0.000000435 -0.000000155 0.000000023 25 6 0.000000446 -0.000000233 0.000000080 26 6 0.000000688 -0.000000263 0.000000281 27 6 0.000000690 -0.000000118 0.000000160 28 6 0.000000507 -0.000000432 0.000000147 29 6 0.000000191 -0.000000385 0.000000332 30 6 0.000000158 -0.000000107 0.000000131 31 6 0.000000498 -0.000000425 0.000000169 32 1 -0.000000696 0.000000580 -0.000000261 33 1 0.000000169 0.000000468 -0.000000208 34 1 -0.000000078 -0.000000187 0.000000089 35 1 -0.000000933 -0.000000484 0.000000284 36 1 -0.000000297 0.000000144 -0.000000032 37 1 0.000000896 -0.000000188 0.000000095 38 1 0.000000938 -0.000000208 0.000000034 39 1 0.000000966 -0.000000282 0.000000069 40 1 0.000000018 -0.000000382 0.000000155 41 1 -0.000000008 -0.000000211 0.000000050 42 1 -0.000000357 0.000000550 -0.000000221 43 1 0.000000024 0.000000582 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000055 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 68 DE= 1.73D-11 DEPred=-3.33D-12 R=-5.19D+00 Trust test=-5.19D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00075 0.00257 0.00535 0.00604 0.00873 Eigenvalues --- 0.01149 0.01393 0.01517 0.01591 0.01794 Eigenvalues --- 0.01827 0.01879 0.01983 0.02026 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02201 0.02207 Eigenvalues --- 0.02247 0.02323 0.02346 0.02448 0.02476 Eigenvalues --- 0.02498 0.03456 0.04619 0.05298 0.05545 Eigenvalues --- 0.05758 0.06300 0.06419 0.07278 0.07577 Eigenvalues --- 0.08164 0.08289 0.09353 0.12638 0.14087 Eigenvalues --- 0.15272 0.15565 0.15879 0.15899 0.15979 Eigenvalues --- 0.15997 0.16009 0.16024 0.16046 0.16146 Eigenvalues --- 0.16449 0.16614 0.19607 0.21721 0.22039 Eigenvalues --- 0.22956 0.23224 0.23277 0.23632 0.23665 Eigenvalues --- 0.24008 0.24549 0.24856 0.24932 0.24987 Eigenvalues --- 0.25117 0.25257 0.25884 0.26016 0.26174 Eigenvalues --- 0.27636 0.31825 0.33166 0.33911 0.34408 Eigenvalues --- 0.34561 0.34931 0.35042 0.35267 0.35294 Eigenvalues --- 0.35318 0.35405 0.35503 0.35538 0.35804 Eigenvalues --- 0.36037 0.36083 0.36770 0.37284 0.40215 Eigenvalues --- 0.40977 0.41170 0.41766 0.42285 0.42469 Eigenvalues --- 0.43168 0.44015 0.44930 0.45455 0.45582 Eigenvalues --- 0.45920 0.46180 0.46642 0.47069 0.48590 Eigenvalues --- 0.48793 0.51218 0.51944 0.52280 0.53136 Eigenvalues --- 0.53881 0.54460 0.54645 0.56063 0.57937 Eigenvalues --- 0.60480 0.67489 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.17718281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.47125892D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 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A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 0.00000 0.00000 0.00001 0.00001 3.11873 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 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D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00001 -0.00001 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 -0.00000 0.00000 0.00000 0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92979 0.00000 0.00000 0.00000 0.00000 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 0.00000 0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07610 -0.00000 0.00000 -0.00001 -0.00001 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00008 -0.00008 -2.96717 D80 0.17261 -0.00000 0.00000 -0.00008 -0.00008 0.17252 D81 0.19368 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-0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.310040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190912 5.320774 7.767733 2 9 0 -0.083842 7.408560 1.301450 3 9 0 3.023815 10.139023 4.855564 4 8 0 2.705935 5.902439 5.080490 5 1 0 1.753016 5.744098 5.047657 6 7 0 4.790338 6.209179 1.518913 7 7 0 4.790066 8.214310 2.570608 8 7 0 4.681795 7.206358 3.464340 9 7 0 1.891360 7.702489 8.786325 10 7 0 -0.112494 9.178048 15.967689 11 6 0 4.855792 7.563857 1.423998 12 6 0 4.670886 6.022928 2.818365 13 6 0 4.425364 7.483167 4.851301 14 6 0 2.925405 7.294828 5.180926 15 6 0 2.069762 8.089608 4.135558 16 6 0 1.313790 7.389134 3.191948 17 6 0 0.638645 8.094466 2.203735 18 6 0 0.638864 9.495138 2.177022 19 6 0 1.427159 10.145318 3.095517 20 6 0 2.153008 9.479376 4.039606 21 6 0 2.572273 7.821419 6.510674 22 6 0 2.210269 7.097096 7.635761 23 6 0 1.754876 5.480946 9.399412 24 6 0 1.646971 6.822426 9.771882 25 6 0 1.277030 7.306403 11.109503 26 6 0 1.215188 6.443631 12.212615 27 6 0 0.857550 6.921023 13.464280 28 6 0 0.557681 8.280376 13.629493 29 6 0 0.622628 9.153168 12.534096 30 6 0 0.980738 8.665589 11.286999 31 6 0 0.188218 8.776325 14.918943 32 1 0 4.962237 8.086618 0.483650 33 1 0 4.574590 5.079727 3.334970 34 1 0 1.295459 6.306342 3.159609 35 1 0 -0.023184 10.010584 1.482523 36 1 0 2.585207 8.898028 6.640207 37 1 0 1.578072 4.605295 10.009650 38 1 0 1.460528 5.391798 12.104682 39 1 0 0.812873 6.251894 14.317321 40 1 0 0.390732 10.204695 12.668854 41 1 0 1.034968 9.330079 10.431291 42 1 0 4.729532 8.509747 5.044909 43 1 0 5.000987 6.799696 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932788 4.254443 0.000000 5 H 2.787431 4.492054 4.578995 0.966543 0.000000 6 N 6.825982 5.024285 5.449543 4.138074 4.679066 7 N 6.491399 5.100487 3.470618 3.998482 4.632644 8 N 5.317811 5.237392 3.644849 2.866386 3.636323 9 N 2.607648 7.746688 4.761306 4.199634 4.222804 10 N 9.350055 14.772626 11.586166 11.713423 11.598244 11 C 7.237125 4.943594 4.665112 4.555450 5.105844 12 C 5.580280 5.179618 4.879063 2.998793 3.682588 13 C 4.263132 5.739333 3.002987 2.346841 3.194426 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518475 17 C 6.407883 1.344088 4.111137 4.165860 3.854081 18 C 7.147742 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861861 2.883500 2.397035 2.669619 22 C 1.781323 6.744142 4.200556 2.863966 2.956006 23 C 1.696514 8.524880 6.629815 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846890 25 C 3.993160 9.902540 7.084261 6.353100 6.278004 26 C 4.687198 11.030507 8.429309 7.306327 7.219088 27 C 6.065419 12.208946 9.442363 8.645344 8.545558 28 C 6.766603 12.375470 9.301517 9.129898 9.028258 29 C 6.313873 11.389254 8.105398 8.394263 8.303392 30 C 5.003753 10.120506 6.907136 7.009426 6.932598 31 C 8.190936 13.688715 10.543679 10.554301 10.444390 32 H 8.269704 5.156693 5.204180 5.567089 6.051170 33 H 5.038790 5.591034 5.505778 2.686181 3.366892 34 H 4.796664 2.563223 4.533533 2.417098 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151802 2.217521 3.379474 3.629881 37 H 2.431805 9.298010 7.699151 5.220275 5.094002 38 H 4.398594 11.097848 8.805096 7.151997 7.071865 39 H 6.757446 13.097895 10.465318 9.435298 9.331045 40 H 7.149428 11.715864 8.245298 9.025123 8.935066 41 H 4.950280 9.396700 5.974834 6.570534 6.508331 42 H 4.901827 6.196343 2.366403 3.300646 4.063061 43 H 3.913207 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544102 14.298451 13.535381 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453428 12 C 1.318156 2.208561 1.348298 6.794353 14.343648 13 C 3.586232 2.422630 1.437373 4.685477 12.125959 14 C 4.250524 3.337090 2.457520 3.772842 11.363521 15 C 4.217153 3.140807 2.837848 4.670259 12.080823 16 C 4.034567 3.626496 3.383942 5.632835 12.978985 17 C 4.610840 4.169323 4.327230 6.712185 13.826959 18 C 5.335295 4.362099 4.820891 6.961697 13.814760 19 C 5.412010 3.913242 4.400702 6.210330 12.999961 20 C 4.899347 3.272984 3.448523 5.075148 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923888 22 C 6.697835 5.793039 4.849860 1.338656 8.896438 23 C 8.476238 7.957149 6.838786 2.308627 7.765173 24 C 8.852589 7.979645 7.010182 1.343711 6.858039 25 C 10.272616 9.277847 8.369645 2.435455 5.388489 26 C 11.277940 10.434719 9.440945 3.712330 4.831187 27 C 12.596243 11.653728 10.710046 4.854144 3.507450 28 C 12.995053 11.841300 11.022349 5.056573 2.592704 29 C 12.139652 10.840669 10.125581 4.214255 3.511493 30 C 10.768589 9.523136 8.776171 2.830224 4.833904 31 C 14.398978 13.189930 12.404232 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330940 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862060 4.024865 3.517124 5.827886 13.201362 35 H 6.133678 5.251467 5.824784 7.895461 14.509347 36 H 6.190329 4.678730 4.164561 2.552755 9.713801 37 H 9.218661 8.870245 7.696734 3.344740 7.698462 38 H 11.127185 10.485750 9.398122 4.066497 5.633197 39 H 13.402287 12.556050 11.561434 5.818872 3.484595 40 H 12.634947 11.193317 10.588972 4.856640 3.491355 41 H 10.162348 8.782713 8.145425 2.467462 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966578 43 H 4.011318 3.242777 2.081802 4.627142 11.906987 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515036 0.000000 14 C 4.232408 3.200958 1.547257 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962569 3.643649 3.527632 2.561685 1.397339 17 C 4.321327 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377107 3.836531 2.391772 20 C 4.220860 4.447266 3.131662 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578955 2.564514 3.640913 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624609 5.689303 4.788991 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062418 26 C 11.441291 10.018521 8.097828 7.286564 8.287242 27 C 12.703053 11.343880 9.339632 8.545742 9.479457 28 C 12.959987 11.785373 9.625548 8.829253 9.615487 29 C 11.994994 10.980994 8.733559 7.926243 8.588411 30 C 10.654044 9.608257 7.394714 6.553231 7.256779 31 C 14.330731 13.194677 10.999231 10.223306 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321753 3.996809 34 H 4.155678 3.404450 3.747405 2.778408 2.175329 35 H 5.458417 6.302394 6.125854 5.454145 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681883 37 H 9.654530 7.955486 6.557270 5.689065 6.847419 38 H 11.415895 9.845831 8.110216 7.328422 8.435418 39 H 13.575868 12.131062 10.206452 9.435264 10.422344 40 H 12.383762 11.525581 9.208643 8.423832 8.950412 41 H 9.942312 9.061666 6.785438 5.939893 6.499679 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031893 4.286619 3.005127 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509097 7.736551 8.337994 7.848750 6.698767 24 C 6.612692 7.740262 8.114282 7.460817 6.338332 25 C 7.918072 8.963329 9.218841 8.503291 7.447993 26 C 9.070618 10.160478 10.505092 9.842200 8.768884 27 C 10.293109 11.323637 11.579123 10.873445 9.851288 28 C 10.502778 11.427557 11.517002 10.733064 9.795336 29 C 9.532327 10.384482 10.362731 9.524622 8.637410 30 C 8.201836 9.107628 9.154055 8.336023 7.386554 31 C 11.862277 12.741441 12.770134 11.966726 11.077665 32 H 4.597014 4.653194 4.852113 4.853543 4.740925 33 H 3.998329 5.085273 6.027158 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972877 4.910916 4.905590 3.932129 2.699609 37 H 7.368898 8.601694 9.281311 8.861144 7.728431 38 H 9.134971 10.296050 10.773623 10.186370 9.068256 39 H 11.194559 12.254157 12.567250 11.893906 10.855599 40 H 9.929308 10.678635 10.518725 9.629460 8.837173 41 H 7.500206 8.329255 8.265416 7.391348 6.490450 42 H 4.044320 4.998008 5.092086 4.169040 2.930749 43 H 4.379761 5.607716 6.099947 5.445700 4.167625 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020972 4.729143 3.021942 2.507409 1.401804 27 C 7.218284 5.986024 4.404789 3.777130 2.422696 28 C 7.412611 6.328983 5.211878 4.265364 2.795789 29 C 6.469643 5.544522 4.959179 3.756523 2.422448 30 C 5.104790 4.159742 3.782093 2.477235 1.402384 31 C 8.791732 7.742947 6.616583 5.695429 4.225875 32 H 6.489013 7.726913 9.826877 9.942859 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892987 4.636605 6.310902 6.641691 8.012569 35 H 6.067219 7.165128 9.292807 9.036993 10.083744 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230909 2.931942 38 H 6.199351 4.841632 2.722696 2.742884 2.165586 39 H 8.154914 6.878250 5.066316 4.656419 3.408449 40 H 6.954301 6.188692 5.904570 4.627129 3.408402 41 H 4.473321 3.765970 4.049552 2.664149 2.147983 42 H 2.697412 3.880049 6.081440 5.890120 7.081462 43 H 2.828947 3.538340 5.256503 5.446302 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422094 13.663961 13.865456 12.852354 11.528222 33 H 9.589494 10.945761 11.504648 10.809018 9.434456 34 H 9.054402 10.332272 10.679869 9.820292 8.468740 35 H 11.375042 12.404982 12.283318 11.103581 9.947091 36 H 6.241213 7.311725 7.303593 6.217294 4.921486 37 H 2.892096 4.220927 5.258392 5.288559 4.298188 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245936 9.402239 9.547358 8.565547 7.282955 43 H 7.731405 8.995368 9.398641 8.628789 7.304409 31 32 33 34 35 31 C 0.000000 32 H 15.219877 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066844 4.876003 3.505430 0.000000 35 H 13.494646 5.436343 6.991741 4.274674 0.000000 36 H 8.619619 6.649200 5.427860 4.527124 5.885847 37 H 6.590171 10.691907 7.331818 7.063745 10.222185 38 H 4.581906 12.432715 9.311424 8.993218 11.677536 39 H 2.669250 14.558636 11.667755 11.168276 13.399954 40 H 2.672855 13.185754 11.440776 10.317045 11.195669 41 H 4.600288 10.766857 8.997343 7.879607 9.036771 42 H 10.871575 4.586750 3.835744 4.494686 6.126289 43 H 10.777100 5.160474 2.783031 4.400327 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589312 2.240885 0.000000 39 H 8.311514 4.674703 2.460689 0.000000 40 H 6.547341 6.311452 4.962533 4.303520 0.000000 41 H 4.118522 4.774550 4.300162 4.962436 2.487304 42 H 2.700717 7.058690 8.381431 10.315800 8.934348 43 H 3.403368 6.086135 7.641407 9.793986 9.193188 41 42 43 41 H 0.000000 42 H 6.582998 0.000000 43 H 6.829217 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159577634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709915239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000070 -0.000041 0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3129 480. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 0.000000009 -0.000000105 2 9 -0.000000471 -0.000000426 0.000000218 3 9 -0.000000756 0.000000129 -0.000000110 4 8 0.000000124 0.000000099 -0.000000077 5 1 0.000000251 -0.000000067 0.000000036 6 7 -0.000000216 0.000000556 -0.000000242 7 7 -0.000000528 0.000000574 -0.000000250 8 7 -0.000000259 0.000000494 -0.000000273 9 7 0.000000145 -0.000000070 0.000000034 10 7 0.000000501 -0.000000480 0.000000256 11 6 -0.000000511 0.000000576 -0.000000242 12 6 -0.000000065 0.000000524 -0.000000210 13 6 -0.000000161 0.000000462 -0.000000194 14 6 -0.000000099 0.000000117 -0.000000041 15 6 -0.000000362 0.000000080 0.000000016 16 6 -0.000000346 -0.000000177 0.000000025 17 6 -0.000000553 -0.000000395 0.000000144 18 6 -0.000000783 -0.000000218 0.000000167 19 6 -0.000000814 -0.000000266 0.000000179 20 6 -0.000000648 0.000000106 -0.000000039 21 6 -0.000000091 0.000000076 -0.000000053 22 6 0.000000225 0.000000031 -0.000000016 23 6 0.000000662 -0.000000075 0.000000063 24 6 0.000000404 -0.000000065 0.000000109 25 6 0.000000445 -0.000000145 0.000000072 26 6 0.000000759 -0.000000212 0.000000046 27 6 0.000000766 -0.000000301 0.000000147 28 6 0.000000501 -0.000000348 0.000000101 29 6 0.000000190 -0.000000315 0.000000096 30 6 0.000000170 -0.000000301 0.000000103 31 6 0.000000494 -0.000000422 0.000000213 32 1 -0.000000702 0.000000591 -0.000000254 33 1 0.000000173 0.000000519 -0.000000230 34 1 -0.000000087 -0.000000154 0.000000097 35 1 -0.000001031 -0.000000425 0.000000197 36 1 -0.000000290 0.000000089 -0.000000042 37 1 0.000000875 -0.000000171 0.000000074 38 1 0.000000960 -0.000000175 0.000000051 39 1 0.000000974 -0.000000312 0.000000139 40 1 -0.000000013 -0.000000390 0.000000175 41 1 -0.000000045 -0.000000259 0.000000123 42 1 -0.000000353 0.000000551 -0.000000239 43 1 0.000000024 0.000000589 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001031 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000031 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 69 DE= 5.91D-12 DEPred=-1.31D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00066 0.00241 0.00537 0.00611 0.00880 Eigenvalues --- 0.01135 0.01394 0.01523 0.01591 0.01794 Eigenvalues --- 0.01827 0.01882 0.01996 0.02030 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02153 0.02168 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02212 Eigenvalues --- 0.02260 0.02326 0.02344 0.02449 0.02474 Eigenvalues --- 0.02498 0.03464 0.04632 0.05294 0.05542 Eigenvalues --- 0.05787 0.06313 0.06428 0.07304 0.07577 Eigenvalues --- 0.08165 0.08287 0.09353 0.12645 0.14107 Eigenvalues --- 0.15281 0.15585 0.15880 0.15908 0.15979 Eigenvalues --- 0.15996 0.16009 0.16025 0.16045 0.16141 Eigenvalues --- 0.16446 0.16624 0.19591 0.21738 0.22041 Eigenvalues --- 0.22954 0.23245 0.23272 0.23633 0.23670 Eigenvalues --- 0.24010 0.24548 0.24854 0.24922 0.24987 Eigenvalues --- 0.25120 0.25261 0.25886 0.26048 0.26184 Eigenvalues --- 0.27641 0.31822 0.33141 0.33944 0.34404 Eigenvalues --- 0.34586 0.34926 0.35056 0.35267 0.35297 Eigenvalues --- 0.35316 0.35410 0.35504 0.35539 0.35813 Eigenvalues --- 0.36043 0.36097 0.36726 0.37327 0.40275 Eigenvalues --- 0.40907 0.41183 0.41777 0.42294 0.42470 Eigenvalues --- 0.43263 0.43992 0.44922 0.45457 0.45567 Eigenvalues --- 0.45926 0.46185 0.46652 0.47086 0.48626 Eigenvalues --- 0.48756 0.51165 0.51959 0.52275 0.53131 Eigenvalues --- 0.53878 0.54364 0.54580 0.56057 0.57930 Eigenvalues --- 0.60467 0.67593 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.98154799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36710 0.63290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R19 2.05613 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 -0.00000 2.61951 R32 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 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D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 0.00000 0.10056 D65 0.09675 -0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 -0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 0.00000 -0.00000 3.13335 D77 -3.10918 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-0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.108716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083844 7.408590 1.301450 3 9 0 3.023839 10.139020 4.855566 4 8 0 2.705921 5.902439 5.080488 5 1 0 1.753000 5.744106 5.047657 6 7 0 4.790328 6.209164 1.518911 7 7 0 4.790073 8.214294 2.570609 8 7 0 4.681793 7.206343 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112505 9.178040 15.967689 11 6 0 4.855794 7.563842 1.423999 12 6 0 4.670873 6.022914 2.818363 13 6 0 4.425364 7.483152 4.851301 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069767 8.089614 4.135558 16 6 0 1.313788 7.389149 3.191948 17 6 0 0.638650 8.094487 2.203736 18 6 0 0.638882 9.495159 2.177023 19 6 0 1.427183 10.145332 3.095519 20 6 0 2.153026 9.479382 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215247 6.443642 12.212625 27 6 0 0.857608 6.921032 13.464291 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622567 9.153157 12.534086 30 6 0 0.980680 8.665580 11.286988 31 6 0 0.188211 8.776320 14.918943 32 1 0 4.962244 8.086603 0.483651 33 1 0 4.574568 5.079712 3.334967 34 1 0 1.295447 6.306357 3.159608 35 1 0 -0.023162 10.010612 1.482525 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460640 5.391821 12.104700 39 1 0 0.812977 6.251911 14.317341 40 1 0 0.390624 10.204674 12.668835 41 1 0 1.034867 9.330062 10.431272 42 1 0 4.729541 8.509728 5.044910 43 1 0 5.000981 6.799675 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024287 5.449542 4.138074 4.679068 7 N 6.491397 5.100489 3.470617 3.998482 4.632646 8 N 5.317809 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350053 14.772622 11.586174 11.713422 11.598238 11 C 7.237123 4.943596 4.665110 4.555450 5.105846 12 C 5.580278 5.179619 4.879062 2.998793 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766119 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846889 25 C 3.993159 9.902541 7.084263 6.353099 6.278002 26 C 4.687197 11.030527 8.429303 7.306326 7.219093 27 C 6.065418 12.208962 9.442360 8.645343 8.545562 28 C 6.766601 12.375468 9.301523 9.129897 9.028254 29 C 6.313870 11.389234 8.105412 8.394263 8.303380 30 C 5.003751 10.120485 6.907150 7.009426 6.932586 31 C 8.190933 13.688711 10.543685 10.554300 10.444385 32 H 8.269703 5.156695 5.204178 5.567089 6.051173 33 H 5.038787 5.591034 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417099 2.022427 35 H 8.148648 2.609021 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398594 11.097883 8.805080 7.151994 7.071877 39 H 6.757446 13.097924 10.465310 9.435296 9.331053 40 H 7.149426 11.715829 8.245320 9.025123 8.935049 41 H 4.950278 9.396660 5.974857 6.570534 6.508311 42 H 4.901823 6.196343 2.366402 3.300646 4.063062 43 H 3.913202 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670260 12.080824 16 C 4.034568 3.626497 3.383943 5.632835 12.978984 17 C 4.610841 4.169324 4.327231 6.712185 13.826957 18 C 5.335295 4.362099 4.820891 6.961698 13.814761 19 C 5.412009 3.913242 4.400701 6.210331 12.999964 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765169 24 C 8.852588 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277930 10.434705 9.440930 3.712326 4.831186 27 C 12.596235 11.653717 10.710034 4.854142 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139662 10.840685 10.125596 4.214259 3.511493 30 C 10.768599 9.523151 8.776186 2.830229 4.833904 31 C 14.398979 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862062 4.024867 3.517126 5.827886 13.201358 35 H 6.133678 5.251467 5.824784 7.895462 14.509346 36 H 6.190329 4.678731 4.164562 2.552755 9.713805 37 H 9.218661 8.870244 7.696732 3.344740 7.698455 38 H 11.127165 10.485722 9.398093 4.066488 5.633198 39 H 13.402273 12.556032 11.561415 5.818868 3.484594 40 H 12.634963 11.193343 10.588997 4.856647 3.491354 41 H 10.162365 8.782741 8.145453 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966585 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441280 10.018509 8.097810 7.286559 8.287246 27 C 12.703045 11.343870 9.339618 8.545738 9.479461 28 C 12.959989 11.785373 9.625551 8.829254 9.615488 29 C 11.995006 10.981005 8.733577 7.926248 8.588410 30 C 10.654055 9.608268 7.394732 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404451 3.747406 2.778408 2.175329 35 H 5.458417 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847422 38 H 11.415872 9.845807 8.110182 7.328411 8.435422 39 H 13.575854 12.131046 10.206429 9.435258 10.422350 40 H 12.383783 11.525599 9.208673 8.423841 8.950409 41 H 9.942333 9.061686 6.785472 5.939903 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736555 8.337998 7.848753 6.698769 24 C 6.612694 7.740264 8.114284 7.460819 6.338333 25 C 7.918073 8.963330 9.218843 8.503293 7.447994 26 C 9.070629 10.160493 10.505106 9.842208 8.768886 27 C 10.293118 11.323650 11.579136 10.873453 9.851291 28 C 10.502778 11.427556 11.517003 10.733067 9.795339 29 C 9.532316 10.384468 10.362720 9.524619 8.637412 30 C 8.201824 9.107613 9.154042 8.336018 7.386555 31 C 11.862276 12.741440 12.770135 11.966729 11.077668 32 H 4.597015 4.653195 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368902 8.601698 9.281316 8.861148 7.728434 38 H 9.134989 10.296075 10.773645 10.186380 9.068256 39 H 11.194574 12.254179 12.567270 11.893917 10.855602 40 H 9.929290 10.678610 10.518705 9.629453 8.837176 41 H 7.500184 8.329225 8.265390 7.391336 6.490451 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104798 4.159746 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695429 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892986 4.636605 6.310905 6.641692 8.012569 35 H 6.067219 7.165129 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722701 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627130 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538338 5.256498 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663954 13.865458 12.852366 11.528234 33 H 9.589482 10.945751 11.504647 10.809026 9.434464 34 H 9.054414 10.332281 10.679866 9.820278 8.468726 35 H 11.375059 12.404998 12.283319 11.103566 9.947075 36 H 6.241206 7.311720 7.303596 6.217305 4.921497 37 H 2.892100 4.220927 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245915 9.402223 9.547362 8.565570 7.282979 43 H 7.731381 8.995350 9.398642 8.628811 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066841 4.876005 3.505430 0.000000 35 H 13.494646 5.436344 6.991740 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590163 10.691906 7.331816 7.063748 10.222190 38 H 4.581907 12.432694 9.311400 8.993238 11.677564 39 H 2.669250 14.558623 11.667740 11.168292 13.399979 40 H 2.672855 13.185775 11.440792 10.317024 11.195642 41 H 4.600288 10.766878 8.997361 7.879581 9.036738 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589296 2.240902 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547359 6.311440 4.962533 4.303520 0.000000 41 H 4.118544 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381390 10.315773 8.934387 43 H 3.403370 6.086131 7.641360 9.793955 9.193224 41 42 43 41 H 0.000000 42 H 6.583043 0.000000 43 H 6.829260 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159218614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709555990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000046 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1938 9. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000000004 -0.000000008 2 9 -0.000000503 -0.000000464 0.000000179 3 9 -0.000000672 0.000000208 -0.000000028 4 8 0.000000152 0.000000135 -0.000000052 5 1 0.000000210 -0.000000088 0.000000031 6 7 -0.000000216 0.000000561 -0.000000244 7 7 -0.000000538 0.000000533 -0.000000245 8 7 -0.000000242 0.000000542 -0.000000231 9 7 0.000000141 -0.000000018 0.000000032 10 7 0.000000514 -0.000000484 0.000000240 11 6 -0.000000503 0.000000573 -0.000000256 12 6 -0.000000058 0.000000520 -0.000000236 13 6 -0.000000193 0.000000478 -0.000000199 14 6 -0.000000081 0.000000194 -0.000000112 15 6 -0.000000377 -0.000000002 -0.000000011 16 6 -0.000000266 -0.000000159 0.000000131 17 6 -0.000000523 -0.000000267 0.000000171 18 6 -0.000000813 -0.000000236 0.000000160 19 6 -0.000000887 -0.000000209 0.000000071 20 6 -0.000000722 -0.000000055 -0.000000053 21 6 -0.000000072 0.000000091 -0.000000091 22 6 0.000000181 -0.000000010 0.000000010 23 6 0.000000668 -0.000000100 0.000000054 24 6 0.000000416 -0.000000161 0.000000065 25 6 0.000000447 -0.000000210 0.000000110 26 6 0.000000731 -0.000000219 0.000000049 27 6 0.000000742 -0.000000294 0.000000109 28 6 0.000000474 -0.000000337 0.000000185 29 6 0.000000209 -0.000000321 0.000000164 30 6 0.000000204 -0.000000268 0.000000090 31 6 0.000000511 -0.000000445 0.000000150 32 1 -0.000000701 0.000000592 -0.000000258 33 1 0.000000182 0.000000511 -0.000000233 34 1 -0.000000090 -0.000000153 0.000000082 35 1 -0.000001000 -0.000000442 0.000000220 36 1 -0.000000297 0.000000087 -0.000000028 37 1 0.000000897 -0.000000108 0.000000032 38 1 0.000000921 -0.000000147 0.000000052 39 1 0.000000955 -0.000000308 0.000000124 40 1 0.000000006 -0.000000373 0.000000171 41 1 -0.000000024 -0.000000241 0.000000108 42 1 -0.000000360 0.000000516 -0.000000241 43 1 0.000000037 0.000000582 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001000 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000016 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 70 DE= -2.41D-11 DEPred=-2.11D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00066 0.00275 0.00534 0.00608 0.00873 Eigenvalues --- 0.01147 0.01393 0.01516 0.01592 0.01795 Eigenvalues --- 0.01827 0.01884 0.01981 0.02025 0.02060 Eigenvalues --- 0.02062 0.02124 0.02130 0.02156 0.02168 Eigenvalues --- 0.02171 0.02186 0.02196 0.02202 0.02208 Eigenvalues --- 0.02245 0.02322 0.02348 0.02448 0.02476 Eigenvalues --- 0.02498 0.03458 0.04618 0.05299 0.05544 Eigenvalues --- 0.05760 0.06300 0.06420 0.07285 0.07579 Eigenvalues --- 0.08164 0.08292 0.09357 0.12641 0.14097 Eigenvalues --- 0.15245 0.15575 0.15882 0.15897 0.15978 Eigenvalues --- 0.15997 0.16009 0.16025 0.16044 0.16143 Eigenvalues --- 0.16455 0.16594 0.19616 0.21712 0.22040 Eigenvalues --- 0.22952 0.23227 0.23276 0.23632 0.23667 Eigenvalues --- 0.24011 0.24547 0.24868 0.24933 0.24985 Eigenvalues --- 0.25119 0.25271 0.25883 0.26027 0.26186 Eigenvalues --- 0.27644 0.31848 0.33157 0.33930 0.34407 Eigenvalues --- 0.34574 0.34929 0.35042 0.35268 0.35294 Eigenvalues --- 0.35316 0.35406 0.35508 0.35538 0.35816 Eigenvalues --- 0.36040 0.36097 0.36734 0.37278 0.40266 Eigenvalues --- 0.40884 0.41177 0.41751 0.42286 0.42475 Eigenvalues --- 0.43231 0.43995 0.44913 0.45455 0.45545 Eigenvalues --- 0.45903 0.46170 0.46642 0.47069 0.48668 Eigenvalues --- 0.48737 0.51198 0.51938 0.52280 0.53119 Eigenvalues --- 0.53898 0.54414 0.54655 0.56059 0.58046 Eigenvalues --- 0.60494 0.67581 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.22769063D-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: 0.72017 0.27983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 -0.00000 0.00000 -0.00000 2.56923 R8 2.49095 0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 -0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.08180 -0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 -0.00000 0.00000 0.00000 0.10057 D65 0.09675 -0.00000 -0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 -0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 -0.00000 0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 -0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 -0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 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0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.773901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320774 7.767732 2 9 0 -0.083847 7.408581 1.301455 3 9 0 3.023835 10.139020 4.855565 4 8 0 2.705928 5.902438 5.080489 5 1 0 1.753008 5.744103 5.047657 6 7 0 4.790330 6.209169 1.518910 7 7 0 4.790070 8.214299 2.570607 8 7 0 4.681794 7.206347 3.464338 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112505 9.178043 15.967688 11 6 0 4.855792 7.563846 1.423997 12 6 0 4.670877 6.022918 2.818362 13 6 0 4.425366 7.483156 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389144 3.191951 17 6 0 0.638646 8.094481 2.203740 18 6 0 0.638875 9.495153 2.177027 19 6 0 1.427176 10.145328 3.095521 20 6 0 2.153022 9.479380 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215229 6.443639 12.212621 27 6 0 0.857589 6.921030 13.464287 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622584 9.153160 12.534088 30 6 0 0.980697 8.665583 11.286990 31 6 0 0.188210 8.776322 14.918941 32 1 0 4.962239 8.086608 0.483648 33 1 0 4.574576 5.079717 3.334966 34 1 0 1.295449 6.306353 3.159611 35 1 0 -0.023172 10.010604 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605297 10.009649 38 1 0 1.460606 5.391815 12.104694 39 1 0 0.812944 6.251906 14.317334 40 1 0 0.390655 10.204681 12.668839 41 1 0 1.034897 9.330067 10.431277 42 1 0 4.729541 8.509734 5.044908 43 1 0 5.000986 6.799681 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632645 8 N 5.317811 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350053 14.772616 11.586172 11.713422 11.598239 11 C 7.237124 4.943598 4.665109 4.555450 5.105845 12 C 5.580280 5.179621 4.879061 2.998793 3.682588 13 C 4.263131 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407883 1.344088 4.111137 4.165860 3.854082 18 C 7.147742 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524879 6.629816 4.442438 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846888 25 C 3.993160 9.902536 7.084262 6.353099 6.278002 26 C 4.687197 11.030515 8.429305 7.306326 7.219091 27 C 6.065418 12.208951 9.442361 8.645343 8.545560 28 C 6.766602 12.375462 9.301521 9.129897 9.028254 29 C 6.313871 11.389233 8.105408 8.394263 8.303383 30 C 5.003752 10.120485 6.907146 7.009426 6.932589 31 C 8.190934 13.688706 10.543684 10.554301 10.444386 32 H 8.269704 5.156696 5.204178 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366893 34 H 4.796663 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298009 7.699152 5.220276 5.094001 38 H 4.398594 11.097867 8.805085 7.151995 7.071872 39 H 6.757446 13.097909 10.465312 9.435297 9.331050 40 H 7.149426 11.715833 8.245314 9.025123 8.935053 41 H 4.950278 9.396667 5.974851 6.570534 6.508316 42 H 4.901826 6.196344 2.366401 3.300646 4.063062 43 H 3.913206 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670258 12.080822 16 C 4.034569 3.626498 3.383943 5.632833 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961694 13.814755 19 C 5.412010 3.913242 4.400701 6.210328 12.999959 20 C 4.899346 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476238 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277934 10.434710 9.440936 3.712327 4.831187 27 C 12.596239 11.653722 10.710039 4.854143 3.507450 28 C 12.995054 11.841303 11.022352 5.056574 2.592704 29 C 12.139659 10.840681 10.125593 4.214258 3.511493 30 C 10.768596 9.523147 8.776183 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201355 35 H 6.133680 5.251468 5.824785 7.895458 14.509339 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870245 7.696735 3.344740 7.698457 38 H 11.127172 10.485732 9.398103 4.066491 5.633198 39 H 13.402279 12.556039 11.561422 5.818869 3.484595 40 H 12.634958 11.193336 10.588991 4.856645 3.491354 41 H 10.162360 8.782733 8.145445 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242778 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624608 5.689303 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062416 26 C 11.441284 10.018514 8.097817 7.286561 8.287243 27 C 12.703048 11.343874 9.339624 8.545739 9.479458 28 C 12.959989 11.785375 9.625552 8.829253 9.615486 29 C 11.995003 10.981002 8.733573 7.926246 8.588408 30 C 10.654052 9.608266 7.394728 6.553235 7.256775 31 C 14.330734 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557270 5.689066 6.847419 38 H 11.415880 9.845816 8.110194 7.328414 8.435419 39 H 13.575859 12.131052 10.206438 9.435260 10.422346 40 H 12.383777 11.525595 9.208665 8.423839 8.950408 41 H 9.942327 9.061680 6.785463 5.939900 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509096 7.736550 8.337993 7.848749 6.698767 24 C 6.612690 7.740259 8.114280 7.460815 6.338331 25 C 7.918069 8.963326 9.218838 8.503289 7.447992 26 C 9.070622 10.160484 10.505098 9.842202 8.768884 27 C 10.293111 11.323641 11.579127 10.873447 9.851288 28 C 10.502774 11.427551 11.516998 10.733063 9.795336 29 C 9.532315 10.384467 10.362718 9.524616 8.637410 30 C 8.201824 9.107612 9.154041 8.336016 7.386553 31 C 11.862272 12.741435 12.770129 11.966724 11.077665 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368897 8.601692 9.281310 8.861144 7.728431 38 H 9.134981 10.296063 10.773635 10.186374 9.068255 39 H 11.194566 12.254168 12.567259 11.893910 10.855600 40 H 9.929292 10.678612 10.518706 9.629451 8.837173 41 H 7.500187 8.329229 8.265393 7.391336 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892986 4.636603 6.310901 6.641688 8.012566 35 H 6.067218 7.165126 9.292805 9.036990 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841626 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188696 5.904566 4.627129 3.408401 41 H 4.473330 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890120 7.081464 43 H 2.828948 3.538340 5.256503 5.446302 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663957 13.865458 12.852363 11.528230 33 H 9.589487 10.945756 11.504649 10.809025 9.434463 34 H 9.054406 10.332274 10.679863 9.820279 8.468726 35 H 11.375049 12.404987 12.283312 11.103564 9.947074 36 H 6.241208 7.311722 7.303595 6.217302 4.921494 37 H 2.892099 4.220927 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245923 9.402230 9.547363 8.565565 7.282974 43 H 7.731391 8.995358 9.398645 8.628807 7.304428 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494639 5.436346 6.991742 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527122 5.885844 37 H 6.590165 10.691907 7.331819 7.063743 10.222183 38 H 4.581906 12.432701 9.311409 8.993229 11.677550 39 H 2.669250 14.558628 11.667746 11.168283 13.399965 40 H 2.672855 13.185769 11.440788 10.317026 11.195643 41 H 4.600288 10.766871 8.997357 7.879585 9.036742 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589301 2.240897 0.000000 39 H 8.311508 4.674706 2.460691 0.000000 40 H 6.547354 6.311443 4.962533 4.303520 0.000000 41 H 4.118538 4.774541 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381404 10.315784 8.934377 43 H 3.403369 6.086136 7.641377 9.793968 9.193216 41 42 43 41 H 0.000000 42 H 6.583031 0.000000 43 H 6.829250 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159898817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710236286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000014 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1289. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 0.000000018 -0.000000005 2 9 -0.000000489 -0.000000444 0.000000205 3 9 -0.000000740 0.000000163 -0.000000099 4 8 0.000000170 0.000000108 -0.000000056 5 1 0.000000227 -0.000000063 0.000000033 6 7 -0.000000218 0.000000547 -0.000000247 7 7 -0.000000528 0.000000561 -0.000000230 8 7 -0.000000247 0.000000515 -0.000000244 9 7 0.000000154 -0.000000096 0.000000059 10 7 0.000000513 -0.000000490 0.000000232 11 6 -0.000000508 0.000000560 -0.000000256 12 6 -0.000000061 0.000000532 -0.000000237 13 6 -0.000000152 0.000000471 -0.000000210 14 6 -0.000000125 0.000000110 -0.000000049 15 6 -0.000000343 0.000000032 0.000000030 16 6 -0.000000318 -0.000000184 0.000000054 17 6 -0.000000565 -0.000000367 0.000000125 18 6 -0.000000854 -0.000000311 0.000000116 19 6 -0.000000822 -0.000000055 0.000000141 20 6 -0.000000618 0.000000027 0.000000036 21 6 -0.000000092 0.000000089 0.000000009 22 6 0.000000170 -0.000000001 -0.000000050 23 6 0.000000665 -0.000000059 0.000000024 24 6 0.000000416 -0.000000107 0.000000050 25 6 0.000000451 -0.000000175 0.000000058 26 6 0.000000731 -0.000000205 0.000000088 27 6 0.000000746 -0.000000263 0.000000133 28 6 0.000000483 -0.000000344 0.000000146 29 6 0.000000201 -0.000000358 0.000000146 30 6 0.000000178 -0.000000261 0.000000140 31 6 0.000000519 -0.000000451 0.000000135 32 1 -0.000000699 0.000000595 -0.000000261 33 1 0.000000179 0.000000510 -0.000000236 34 1 -0.000000087 -0.000000170 0.000000074 35 1 -0.000001021 -0.000000412 0.000000184 36 1 -0.000000292 0.000000079 -0.000000039 37 1 0.000000902 -0.000000121 0.000000039 38 1 0.000000940 -0.000000158 0.000000061 39 1 0.000000971 -0.000000295 0.000000114 40 1 -0.000000001 -0.000000397 0.000000170 41 1 -0.000000035 -0.000000251 0.000000120 42 1 -0.000000365 0.000000533 -0.000000233 43 1 0.000000021 0.000000590 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000016 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 71 DE= 1.82D-12 DEPred=-2.77D-12 R=-6.56D-01 Trust test=-6.56D-01 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00068 0.00240 0.00536 0.00610 0.00883 Eigenvalues --- 0.01147 0.01393 0.01519 0.01590 0.01794 Eigenvalues --- 0.01827 0.01882 0.01991 0.02029 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02155 0.02168 Eigenvalues --- 0.02170 0.02188 0.02196 0.02201 0.02210 Eigenvalues --- 0.02253 0.02323 0.02346 0.02449 0.02475 Eigenvalues --- 0.02498 0.03466 0.04632 0.05296 0.05543 Eigenvalues --- 0.05775 0.06295 0.06424 0.07293 0.07574 Eigenvalues --- 0.08164 0.08286 0.09355 0.12644 0.14095 Eigenvalues --- 0.15282 0.15590 0.15883 0.15910 0.15978 Eigenvalues --- 0.15996 0.16009 0.16023 0.16044 0.16139 Eigenvalues --- 0.16451 0.16630 0.19609 0.21751 0.22042 Eigenvalues --- 0.22960 0.23259 0.23276 0.23632 0.23672 Eigenvalues --- 0.24006 0.24551 0.24852 0.24919 0.24983 Eigenvalues --- 0.25124 0.25271 0.25886 0.26037 0.26184 Eigenvalues --- 0.27651 0.31816 0.33120 0.33990 0.34400 Eigenvalues --- 0.34606 0.34922 0.35055 0.35268 0.35297 Eigenvalues --- 0.35317 0.35408 0.35500 0.35538 0.35817 Eigenvalues --- 0.36044 0.36107 0.36709 0.37312 0.40255 Eigenvalues --- 0.40913 0.41169 0.41745 0.42291 0.42475 Eigenvalues --- 0.43228 0.43972 0.44921 0.45457 0.45541 Eigenvalues --- 0.45898 0.46192 0.46647 0.47103 0.48669 Eigenvalues --- 0.48733 0.51162 0.51929 0.52277 0.53127 Eigenvalues --- 0.53900 0.54233 0.54591 0.56056 0.57917 Eigenvalues --- 0.60446 0.67650 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.55393420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.83606013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00006 0.00006 -2.96708 D80 0.17256 0.00000 0.00000 0.00006 0.00006 0.17262 D81 0.19363 0.00000 0.00000 0.00006 0.00006 0.19369 D82 -2.94986 0.00000 0.00000 0.00006 0.00006 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.170068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767731 2 9 0 -0.083835 7.408613 1.301436 3 9 0 3.023851 10.139019 4.855569 4 8 0 2.705902 5.902440 5.080486 5 1 0 1.752980 5.744115 5.047655 6 7 0 4.790319 6.209151 1.518916 7 7 0 4.790079 8.214281 2.570613 8 7 0 4.681789 7.206330 3.464344 9 7 0 1.891359 7.702493 8.786326 10 7 0 -0.112506 9.178032 15.967693 11 6 0 4.855797 7.563828 1.424003 12 6 0 4.670860 6.022901 2.818367 13 6 0 4.425358 7.483141 4.851304 14 6 0 2.925394 7.294826 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313789 7.389161 3.191941 17 6 0 0.638660 8.094505 2.203726 18 6 0 0.638903 9.495177 2.177013 19 6 0 1.427205 10.145343 3.095513 20 6 0 2.153038 9.479388 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215299 6.443651 12.212636 27 6 0 0.857659 6.921039 13.464302 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622519 9.153146 12.534080 30 6 0 0.980633 8.665571 11.286982 31 6 0 0.188211 8.776313 14.918946 32 1 0 4.962253 8.086589 0.483656 33 1 0 4.574546 5.079700 3.334970 34 1 0 1.295440 6.306370 3.159601 35 1 0 -0.023132 10.010635 1.482511 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460734 5.391839 12.104716 39 1 0 0.813068 6.251924 14.317359 40 1 0 0.390537 10.204655 12.668823 41 1 0 1.034782 9.330048 10.431259 42 1 0 4.729541 8.509715 5.044914 43 1 0 5.000968 6.799659 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787435 4.492060 4.578995 0.966543 0.000000 6 N 6.825974 5.024279 5.449544 4.138073 4.679069 7 N 6.491392 5.100485 3.470620 3.998482 4.632647 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746698 4.761307 4.199633 4.222802 10 N 9.350051 14.772636 11.586179 11.713420 11.598235 11 C 7.237118 4.943589 4.665113 4.555450 5.105848 12 C 5.580270 5.179614 4.879064 2.998792 3.682590 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097586 2.351114 3.640562 2.777575 2.518480 17 C 6.407897 1.344088 4.111137 4.165860 3.854086 18 C 7.147756 2.375444 3.643785 5.060671 4.853063 19 C 6.759385 3.604393 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861864 2.883499 2.397034 2.669616 22 C 1.781323 6.744151 4.200556 2.863965 2.956004 23 C 1.696514 8.524900 6.629815 4.442438 4.359708 24 C 2.562702 8.665320 6.088161 4.896624 4.846889 25 C 3.993159 9.902556 7.084263 6.353098 6.278001 26 C 4.687196 11.030556 8.429296 7.306323 7.219099 27 C 6.065417 12.208991 9.442356 8.645341 8.545566 28 C 6.766599 12.375482 9.301526 9.129895 9.028252 29 C 6.313868 11.389232 8.105423 8.394262 8.303372 30 C 5.003749 10.120482 6.907160 7.009425 6.932577 31 C 8.190931 13.688725 10.543690 10.554299 10.444382 32 H 8.269698 5.156687 5.204181 5.567089 6.051174 33 H 5.038779 5.591029 5.505778 2.686179 3.366893 34 H 4.796675 2.563223 4.533533 2.417098 2.022430 35 H 8.148660 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298033 7.699151 5.220276 5.094006 38 H 4.398593 11.097924 8.805066 7.151990 7.071889 39 H 6.757445 13.097962 10.465302 9.435294 9.331062 40 H 7.149424 11.715817 8.245338 9.025122 8.935037 41 H 4.950276 9.396642 5.974876 6.570533 6.508296 42 H 4.901816 6.196341 2.366403 3.300646 4.063062 43 H 3.913189 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298458 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080831 16 C 4.034563 3.626494 3.383940 5.632842 12.978992 17 C 4.610835 4.169320 4.327228 6.712194 13.826970 18 C 5.335289 4.362095 4.820888 6.961707 13.814777 19 C 5.412006 3.913240 4.400699 6.210338 12.999978 20 C 4.899345 3.272983 3.448522 5.075154 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272611 9.277844 8.369640 2.435455 5.388488 26 C 11.277917 10.434691 9.440913 3.712323 4.831186 27 C 12.596224 11.653706 10.710020 4.854140 3.507450 28 C 12.995051 11.841303 11.022349 5.056574 2.592704 29 C 12.139667 10.840696 10.125605 4.214263 3.511493 30 C 10.768604 9.523162 8.776196 2.830234 4.833904 31 C 14.398977 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083695 34 H 3.862056 4.024864 3.517123 5.827891 13.201363 35 H 6.133671 5.251462 5.824780 7.895473 14.509367 36 H 6.190330 4.678733 4.164563 2.552755 9.713809 37 H 9.218654 8.870239 7.696726 3.344740 7.698449 38 H 11.127142 10.485696 9.398063 4.066482 5.633199 39 H 13.402257 12.556014 11.561394 5.818865 3.484594 40 H 12.634974 11.193364 10.589015 4.856652 3.491354 41 H 10.162377 8.782763 8.145474 2.467481 5.656102 42 H 4.210577 2.492611 2.049219 4.764981 11.966586 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962566 3.643645 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698864 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218510 5.641417 4.738768 5.883241 24 C 8.974036 7.624601 5.689294 4.788989 5.792471 25 C 10.328734 9.050326 7.007728 6.153477 7.062424 26 C 11.441268 10.018493 8.097791 7.286554 8.287253 27 C 12.703035 11.343857 9.339602 8.545735 9.479469 28 C 12.959989 11.785369 9.625548 8.829254 9.615494 29 C 11.995015 10.981010 8.733587 7.926252 8.588413 30 C 10.654064 9.608273 7.394743 6.553241 7.256779 31 C 14.330735 13.194675 10.999233 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155676 3.404447 3.747404 2.778408 2.175329 35 H 5.458410 6.302389 6.125851 5.454145 3.887052 36 H 5.843324 5.217542 2.930566 2.194422 2.681882 37 H 9.654525 7.955477 6.557260 5.689066 6.847428 38 H 11.415849 9.845781 8.110149 7.328401 8.435430 39 H 13.575837 12.131027 10.206406 9.435252 10.422359 40 H 12.383799 11.525611 9.208693 8.423849 8.950411 41 H 9.942351 9.061700 6.785497 5.939911 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542741 5.742103 6.165862 5.524384 4.314036 23 C 6.509111 7.736569 8.338012 7.848763 6.698775 24 C 6.612702 7.740275 8.114297 7.460828 6.338338 25 C 7.918082 8.963343 9.218857 8.503304 7.448001 26 C 9.070646 10.160517 10.505130 9.842223 8.768893 27 C 10.293134 11.323673 11.579160 10.873468 9.851298 28 C 10.502786 11.427569 11.517019 10.733080 9.795347 29 C 9.532317 10.384469 10.362726 9.524627 8.637420 30 C 8.201823 9.107612 9.154045 8.336025 7.386562 31 C 11.862284 12.741452 12.770151 11.966743 11.077677 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998325 5.085269 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932128 2.699608 37 H 7.368913 8.601713 9.281330 8.861158 7.728439 38 H 9.135012 10.296106 10.773674 10.186395 9.068260 39 H 11.194595 12.254209 12.567299 11.893935 10.855610 40 H 9.929285 10.678603 10.518703 9.629458 8.837184 41 H 7.500174 8.329212 8.265383 7.391337 6.490457 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021944 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648788 5.306274 6.699930 7.282970 8.733567 34 H 3.892988 4.636610 6.310915 6.641699 8.012577 35 H 6.067222 7.165139 9.292828 9.037011 10.083763 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954320 6.188701 5.904560 4.627130 3.408401 41 H 4.473345 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890110 7.081456 43 H 2.828946 3.538331 5.256485 5.446287 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852376 11.528243 33 H 9.589465 10.945737 11.504641 10.809029 9.434467 34 H 9.054430 10.332296 10.679872 9.820276 8.468722 35 H 11.375089 12.405028 12.283338 11.103573 9.947079 36 H 6.241201 7.311717 7.303599 6.217313 4.921506 37 H 2.892103 4.220926 5.258380 5.288541 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245893 9.402205 9.547360 8.565584 7.282995 43 H 7.731352 8.995326 9.398636 8.628821 7.304443 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066847 4.876001 3.505426 0.000000 35 H 13.494666 5.436335 6.991736 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527122 5.885846 37 H 6.590157 10.691902 7.331808 7.063759 10.222208 38 H 4.581907 12.432673 9.311374 8.993262 11.677601 39 H 2.669250 14.558608 11.667720 11.168313 13.400017 40 H 2.672855 13.185792 11.440800 10.317015 11.195640 41 H 4.600288 10.766895 8.997372 7.879568 9.036729 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589284 2.240915 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547372 6.311430 4.962533 4.303520 0.000000 41 H 4.118561 4.774529 4.300161 4.962437 2.487305 42 H 2.700721 7.058679 8.381351 10.315746 8.934415 43 H 3.403372 6.086118 7.641313 9.793921 9.193247 41 42 43 41 H 0.000000 42 H 6.583076 0.000000 43 H 6.829289 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159028468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709365510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000052 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2636 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1943 768. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000000036 0.000000043 2 9 -0.000000466 -0.000000431 0.000000218 3 9 -0.000000691 0.000000188 -0.000000056 4 8 0.000000159 0.000000081 -0.000000087 5 1 0.000000206 -0.000000094 0.000000046 6 7 -0.000000194 0.000000576 -0.000000276 7 7 -0.000000533 0.000000519 -0.000000272 8 7 -0.000000295 0.000000501 -0.000000232 9 7 0.000000169 -0.000000004 -0.000000045 10 7 0.000000522 -0.000000491 0.000000217 11 6 -0.000000506 0.000000610 -0.000000283 12 6 -0.000000043 0.000000536 -0.000000201 13 6 -0.000000198 0.000000423 -0.000000186 14 6 0.000000014 0.000000336 -0.000000152 15 6 -0.000000358 -0.000000166 0.000000087 16 6 -0.000000300 -0.000000104 0.000000075 17 6 -0.000000532 -0.000000306 0.000000139 18 6 -0.000000796 -0.000000206 0.000000206 19 6 -0.000000923 -0.000000232 -0.000000006 20 6 -0.000000700 0.000000059 -0.000000020 21 6 -0.000000126 0.000000091 -0.000000132 22 6 0.000000133 0.000000023 0.000000094 23 6 0.000000669 -0.000000078 0.000000002 24 6 0.000000422 -0.000000208 0.000000122 25 6 0.000000440 -0.000000210 0.000000083 26 6 0.000000744 -0.000000225 0.000000028 27 6 0.000000728 -0.000000319 0.000000126 28 6 0.000000486 -0.000000361 0.000000159 29 6 0.000000217 -0.000000279 0.000000149 30 6 0.000000202 -0.000000288 0.000000079 31 6 0.000000482 -0.000000415 0.000000237 32 1 -0.000000700 0.000000591 -0.000000263 33 1 0.000000166 0.000000507 -0.000000209 34 1 -0.000000090 -0.000000170 0.000000087 35 1 -0.000000997 -0.000000460 0.000000244 36 1 -0.000000295 0.000000106 -0.000000035 37 1 0.000000902 -0.000000125 0.000000037 38 1 0.000000915 -0.000000155 0.000000060 39 1 0.000000953 -0.000000306 0.000000128 40 1 0.000000006 -0.000000362 0.000000179 41 1 -0.000000015 -0.000000225 0.000000102 42 1 -0.000000348 0.000000523 -0.000000243 43 1 0.000000038 0.000000586 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 72 DE= 1.68D-11 DEPred=-5.17D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00072 0.00264 0.00534 0.00607 0.00872 Eigenvalues --- 0.01144 0.01393 0.01518 0.01592 0.01795 Eigenvalues --- 0.01827 0.01883 0.01986 0.02026 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02155 0.02168 Eigenvalues --- 0.02171 0.02187 0.02196 0.02202 0.02209 Eigenvalues --- 0.02252 0.02322 0.02348 0.02448 0.02476 Eigenvalues --- 0.02498 0.03462 0.04619 0.05296 0.05544 Eigenvalues --- 0.05758 0.06305 0.06420 0.07279 0.07575 Eigenvalues --- 0.08164 0.08291 0.09356 0.12642 0.14092 Eigenvalues --- 0.15246 0.15576 0.15879 0.15901 0.15978 Eigenvalues --- 0.15997 0.16009 0.16024 0.16044 0.16144 Eigenvalues --- 0.16464 0.16608 0.19602 0.21706 0.22039 Eigenvalues --- 0.22956 0.23228 0.23273 0.23631 0.23668 Eigenvalues --- 0.24010 0.24549 0.24862 0.24931 0.24975 Eigenvalues --- 0.25124 0.25270 0.25884 0.26023 0.26175 Eigenvalues --- 0.27654 0.31853 0.33143 0.33890 0.34407 Eigenvalues --- 0.34565 0.34925 0.35040 0.35269 0.35295 Eigenvalues --- 0.35316 0.35409 0.35507 0.35538 0.35816 Eigenvalues --- 0.36040 0.36087 0.36735 0.37266 0.40245 Eigenvalues --- 0.40908 0.41171 0.41757 0.42292 0.42476 Eigenvalues --- 0.43237 0.43989 0.44923 0.45455 0.45576 Eigenvalues --- 0.45887 0.46180 0.46641 0.47072 0.48660 Eigenvalues --- 0.48745 0.51184 0.51924 0.52276 0.53123 Eigenvalues --- 0.53912 0.54428 0.54666 0.56056 0.58040 Eigenvalues --- 0.60463 0.67498 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.31835659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34345 0.65655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 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0.00000 2.10388 A60 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 -0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 -0.00000 0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 -0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 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0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 -0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26745 D50 -0.86609 -0.00000 -0.00001 -0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 -0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 -0.00004 0.00000 -0.00004 -2.96711 D80 0.17262 -0.00000 -0.00004 0.00000 -0.00004 0.17258 D81 0.19369 -0.00000 -0.00004 0.00000 -0.00004 0.19365 D82 -2.94980 -0.00000 -0.00004 0.00000 -0.00004 -2.94984 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.058970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083844 7.408592 1.301450 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705919 5.902439 5.080487 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790327 6.209163 1.518912 7 7 0 4.790073 8.214293 2.570609 8 7 0 4.681792 7.206341 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112506 9.178039 15.967689 11 6 0 4.855794 7.563840 1.423999 12 6 0 4.670872 6.022912 2.818364 13 6 0 4.425364 7.483150 4.851301 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389150 3.191948 17 6 0 0.638650 8.094489 2.203736 18 6 0 0.638884 9.495161 2.177023 19 6 0 1.427186 10.145333 3.095519 20 6 0 2.153028 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215253 6.443643 12.212626 27 6 0 0.857613 6.921033 13.464292 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622561 9.153155 12.534085 30 6 0 0.980675 8.665579 11.286987 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962245 8.086601 0.483651 33 1 0 4.574566 5.079711 3.334967 34 1 0 1.295445 6.306358 3.159608 35 1 0 -0.023160 10.010615 1.482525 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460650 5.391823 12.104701 39 1 0 0.812986 6.251913 14.317342 40 1 0 0.390614 10.204672 12.668833 41 1 0 1.034858 9.330061 10.431270 42 1 0 4.729541 8.509727 5.044910 43 1 0 5.000980 6.799673 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825979 5.024288 5.449542 4.138074 4.679068 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350052 14.772621 11.586175 11.713421 11.598237 11 C 7.237122 4.943597 4.665110 4.555450 5.105846 12 C 5.580277 5.179620 4.879062 2.998792 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902541 7.084263 6.353099 6.278001 26 C 4.687197 11.030528 8.429302 7.306325 7.219093 27 C 6.065417 12.208963 9.442360 8.645343 8.545562 28 C 6.766601 12.375468 9.301523 9.129897 9.028253 29 C 6.313870 11.389232 8.105413 8.394263 8.303379 30 C 5.003751 10.120483 6.907151 7.009426 6.932585 31 C 8.190933 13.688711 10.543686 10.554300 10.444384 32 H 8.269702 5.156696 5.204179 5.567089 6.051173 33 H 5.038786 5.591035 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417098 2.022427 35 H 8.148649 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398593 11.097885 8.805078 7.151993 7.071877 39 H 6.757445 13.097926 10.465309 9.435296 9.331053 40 H 7.149425 11.715826 8.245323 9.025123 8.935047 41 H 4.950277 9.396657 5.974860 6.570534 6.508309 42 H 4.901823 6.196343 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826957 18 C 5.335296 4.362099 4.820891 6.961698 13.814761 19 C 5.412010 3.913242 4.400701 6.210331 12.999965 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272615 9.277847 8.369644 2.435455 5.388488 26 C 11.277928 10.434704 9.440928 3.712326 4.831187 27 C 12.596234 11.653717 10.710033 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139662 10.840686 10.125597 4.214260 3.511493 30 C 10.768599 9.523152 8.776187 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201357 35 H 6.133679 5.251468 5.824784 7.895462 14.509346 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870243 7.696732 3.344740 7.698454 38 H 11.127162 10.485720 9.398090 4.066488 5.633199 39 H 13.402272 12.556031 11.561413 5.818868 3.484595 40 H 12.634964 11.193346 10.588999 4.856647 3.491354 41 H 10.162366 8.782744 8.145455 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640913 23 C 8.806894 7.218517 5.641424 4.738768 5.883235 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050331 7.007734 6.153478 7.062418 26 C 11.441279 10.018507 8.097808 7.286559 8.287246 27 C 12.703044 11.343869 9.339617 8.545738 9.479461 28 C 12.959989 11.785373 9.625551 8.829254 9.615488 29 C 11.995007 10.981005 8.733578 7.926248 8.588409 30 C 10.654057 9.608269 7.394733 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930564 2.194421 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415869 9.845804 8.110179 7.328410 8.435422 39 H 13.575852 12.131044 10.206427 9.435257 10.422350 40 H 12.383785 11.525601 9.208675 8.423842 8.950409 41 H 9.942335 9.061687 6.785475 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736556 8.337999 7.848753 6.698769 24 C 6.612693 7.740264 8.114285 7.460819 6.338333 25 C 7.918072 8.963330 9.218843 8.503293 7.447995 26 C 9.070630 10.160494 10.505108 9.842209 8.768887 27 C 10.293118 11.323651 11.579137 10.873453 9.851291 28 C 10.502777 11.427556 11.517003 10.733068 9.795340 29 C 9.532315 10.384466 10.362719 9.524619 8.637413 30 C 8.201823 9.107611 9.154041 8.336018 7.386556 31 C 11.862275 12.741439 12.770135 11.966730 11.077669 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368902 8.601699 9.281316 8.861148 7.728434 38 H 9.134991 10.296077 10.773647 10.186380 9.068256 39 H 11.194575 12.254180 12.567271 11.893918 10.855603 40 H 9.929289 10.678608 10.518703 9.629452 8.837177 41 H 7.500182 8.329222 8.265388 7.391335 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733573 34 H 3.892986 4.636605 6.310905 6.641691 8.012569 35 H 6.067219 7.165130 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538337 5.256497 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852368 11.528235 33 H 9.589480 10.945749 11.504647 10.809026 9.434465 34 H 9.054414 10.332281 10.679865 9.820277 8.468724 35 H 11.375061 12.404999 12.283319 11.103565 9.947074 36 H 6.241206 7.311720 7.303597 6.217306 4.921498 37 H 2.892100 4.220926 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245913 9.402222 9.547362 8.565572 7.282981 43 H 7.731378 8.995348 9.398642 8.628813 7.304434 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494646 5.436344 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331816 7.063748 10.222190 38 H 4.581907 12.432692 9.311398 8.993240 11.677566 39 H 2.669250 14.558621 11.667737 11.168292 13.399981 40 H 2.672855 13.185777 11.440793 10.317021 11.195640 41 H 4.600288 10.766880 8.997362 7.879578 9.036735 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118546 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381386 10.315771 8.934391 43 H 3.403370 6.086130 7.641356 9.793952 9.193227 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829264 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159296889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709634252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000034 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2468 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3134 3010. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 0.000000002 -0.000000010 2 9 -0.000000481 -0.000000437 0.000000214 3 9 -0.000000701 0.000000193 -0.000000058 4 8 0.000000178 0.000000125 -0.000000054 5 1 0.000000196 -0.000000085 0.000000031 6 7 -0.000000221 0.000000556 -0.000000254 7 7 -0.000000531 0.000000542 -0.000000242 8 7 -0.000000244 0.000000531 -0.000000235 9 7 0.000000152 -0.000000034 0.000000003 10 7 0.000000519 -0.000000498 0.000000212 11 6 -0.000000504 0.000000574 -0.000000251 12 6 -0.000000058 0.000000530 -0.000000232 13 6 -0.000000175 0.000000464 -0.000000212 14 6 -0.000000095 0.000000182 -0.000000074 15 6 -0.000000375 -0.000000020 -0.000000011 16 6 -0.000000298 -0.000000144 0.000000090 17 6 -0.000000531 -0.000000274 0.000000155 18 6 -0.000000823 -0.000000291 0.000000161 19 6 -0.000000900 -0.000000176 0.000000049 20 6 -0.000000671 -0.000000011 -0.000000006 21 6 -0.000000079 0.000000082 -0.000000052 22 6 0.000000172 0.000000004 -0.000000002 23 6 0.000000665 -0.000000113 0.000000027 24 6 0.000000427 -0.000000126 0.000000043 25 6 0.000000448 -0.000000198 0.000000094 26 6 0.000000725 -0.000000217 0.000000115 27 6 0.000000743 -0.000000250 0.000000125 28 6 0.000000479 -0.000000349 0.000000177 29 6 0.000000194 -0.000000352 0.000000186 30 6 0.000000179 -0.000000233 0.000000115 31 6 0.000000517 -0.000000447 0.000000138 32 1 -0.000000700 0.000000592 -0.000000258 33 1 0.000000181 0.000000502 -0.000000232 34 1 -0.000000087 -0.000000162 0.000000077 35 1 -0.000000990 -0.000000438 0.000000221 36 1 -0.000000294 0.000000088 -0.000000033 37 1 0.000000897 -0.000000138 0.000000052 38 1 0.000000936 -0.000000164 0.000000055 39 1 0.000000966 -0.000000298 0.000000111 40 1 0.000000002 -0.000000386 0.000000166 41 1 -0.000000029 -0.000000241 0.000000102 42 1 -0.000000361 0.000000530 -0.000000236 43 1 0.000000030 0.000000586 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000990 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000009 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 73 DE= 5.00D-12 DEPred=-1.06D-11 R=-4.72D-01 Trust test=-4.72D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00072 0.00242 0.00535 0.00609 0.00882 Eigenvalues --- 0.01146 0.01393 0.01519 0.01591 0.01795 Eigenvalues --- 0.01827 0.01884 0.01990 0.02028 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02155 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02202 0.02209 Eigenvalues --- 0.02258 0.02323 0.02347 0.02449 0.02476 Eigenvalues --- 0.02498 0.03466 0.04630 0.05298 0.05544 Eigenvalues --- 0.05769 0.06295 0.06422 0.07287 0.07585 Eigenvalues --- 0.08164 0.08288 0.09357 0.12645 0.14092 Eigenvalues --- 0.15278 0.15578 0.15878 0.15909 0.15978 Eigenvalues --- 0.15997 0.16009 0.16023 0.16044 0.16140 Eigenvalues --- 0.16456 0.16621 0.19623 0.21728 0.22040 Eigenvalues --- 0.22955 0.23236 0.23276 0.23634 0.23673 Eigenvalues --- 0.24008 0.24549 0.24859 0.24924 0.24980 Eigenvalues --- 0.25130 0.25276 0.25885 0.26035 0.26174 Eigenvalues --- 0.27657 0.31827 0.33135 0.33960 0.34402 Eigenvalues --- 0.34596 0.34926 0.35056 0.35268 0.35297 Eigenvalues --- 0.35317 0.35408 0.35502 0.35537 0.35817 Eigenvalues --- 0.36044 0.36104 0.36724 0.37314 0.40251 Eigenvalues --- 0.40922 0.41159 0.41746 0.42294 0.42479 Eigenvalues --- 0.43244 0.43985 0.44926 0.45453 0.45567 Eigenvalues --- 0.45887 0.46178 0.46645 0.47087 0.48661 Eigenvalues --- 0.48747 0.51173 0.51925 0.52274 0.53121 Eigenvalues --- 0.53902 0.54270 0.54618 0.56055 0.57953 Eigenvalues --- 0.60436 0.67645 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.05647189D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20761392D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 0.00000 0.00000 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26745 0.00000 0.00000 0.00000 0.00000 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96711 0.00000 0.00000 0.00002 0.00002 -2.96710 D80 0.17258 0.00000 0.00000 0.00002 0.00002 0.17260 D81 0.19365 0.00000 0.00000 0.00002 0.00002 0.19367 D82 -2.94984 0.00000 0.00000 0.00002 0.00002 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 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 0.000011 0.000004 NO Predicted change in Energy=-4.624307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320776 7.767731 2 9 0 -0.083841 7.408602 1.301445 3 9 0 3.023847 10.139019 4.855567 4 8 0 2.705912 5.902439 5.080487 5 1 0 1.752991 5.744110 5.047656 6 7 0 4.790324 6.209158 1.518913 7 7 0 4.790076 8.214287 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178036 15.967691 11 6 0 4.855796 7.563835 1.424000 12 6 0 4.670867 6.022907 2.818365 13 6 0 4.425361 7.483146 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389155 3.191946 17 6 0 0.638654 8.094496 2.203732 18 6 0 0.638892 9.495169 2.177020 19 6 0 1.427194 10.145338 3.095517 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572272 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215273 6.443647 12.212630 27 6 0 0.857632 6.921036 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622542 9.153151 12.534082 30 6 0 0.980656 8.665576 11.286985 31 6 0 0.188209 8.776317 14.918944 32 1 0 4.962249 8.086596 0.483652 33 1 0 4.574557 5.079706 3.334968 34 1 0 1.295442 6.306363 3.159606 35 1 0 -0.023149 10.010624 1.482521 36 1 0 2.585215 8.898028 6.640207 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460686 5.391830 12.104708 39 1 0 0.813021 6.251918 14.317349 40 1 0 0.390580 10.204665 12.668828 41 1 0 1.034825 9.330055 10.431265 42 1 0 4.729542 8.509722 5.044912 43 1 0 5.000975 6.799667 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024285 5.449543 4.138074 4.679069 7 N 6.491395 5.100488 3.470618 3.998482 4.632647 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350052 14.772626 11.586177 11.713421 11.598236 11 C 7.237121 4.943595 4.665111 4.555450 5.105847 12 C 5.580275 5.179618 4.879062 2.998792 3.682590 13 C 4.263125 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536469 16 C 5.097581 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524891 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896625 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687197 11.030539 8.429300 7.306325 7.219096 27 C 6.065417 12.208974 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105417 8.394263 8.303376 30 C 5.003750 10.120481 6.907155 7.009425 6.932581 31 C 8.190932 13.688715 10.543688 10.554300 10.444383 32 H 8.269701 5.156694 5.204179 5.567089 6.051174 33 H 5.038783 5.591033 5.505777 2.686180 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298023 7.699152 5.220277 5.094004 38 H 4.398593 11.097901 8.805073 7.151992 7.071882 39 H 6.757445 13.097940 10.465306 9.435295 9.331057 40 H 7.149425 11.715820 8.245329 9.025123 8.935042 41 H 4.950277 9.396648 5.974867 6.570533 6.508303 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913196 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217152 3.140808 2.837847 4.670261 12.080826 16 C 4.034567 3.626497 3.383942 5.632837 12.978986 17 C 4.610840 4.169323 4.327230 6.712188 13.826961 18 C 5.335294 4.362098 4.820890 6.961701 13.814766 19 C 5.412008 3.913241 4.400700 6.210334 12.999969 20 C 4.899346 3.272984 3.448522 5.075151 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434698 9.440922 3.712324 4.831186 27 C 12.596230 11.653712 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139665 10.840691 10.125601 4.214261 3.511493 30 C 10.768602 9.523157 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862061 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251466 5.824783 7.895466 14.509353 36 H 6.190330 4.678732 4.164563 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127154 10.485710 9.398079 4.066485 5.633199 39 H 13.402266 12.556024 11.561405 5.818867 3.484594 40 H 12.634969 11.193354 10.589006 4.856649 3.491354 41 H 10.162371 8.782752 8.145463 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643649 3.527632 2.561685 1.397339 17 C 4.321327 4.574713 4.660743 3.838275 2.404175 18 C 4.698869 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641421 4.738768 5.883238 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062421 26 C 11.441275 10.018502 8.097801 7.286557 8.287249 27 C 12.703040 11.343864 9.339611 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995011 10.981008 8.733583 7.926250 8.588411 30 C 10.654060 9.608271 7.394738 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458415 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557264 5.689066 6.847424 38 H 11.415861 9.845795 8.110166 7.328406 8.435425 39 H 13.575846 12.131037 10.206419 9.435255 10.422353 40 H 12.383791 11.525606 9.208683 8.423845 8.950409 41 H 9.942342 9.061693 6.785485 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165858 5.524380 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612697 7.740268 8.114289 7.460822 6.338335 25 C 7.918076 8.963335 9.218848 8.503297 7.447997 26 C 9.070636 10.160503 10.505116 9.842214 8.768889 27 C 10.293124 11.323660 11.579146 10.873459 9.851294 28 C 10.502780 11.427560 11.517009 10.733072 9.795342 29 C 9.532315 10.384466 10.362721 9.524621 8.637415 30 C 8.201822 9.107610 9.154042 8.336020 7.386558 31 C 11.862278 12.741443 12.770140 11.966734 11.077672 32 H 4.597015 4.653194 4.852112 4.853542 4.740925 33 H 3.998328 5.085272 6.027157 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368906 8.601704 9.281322 8.861152 7.728436 38 H 9.134999 10.296089 10.773658 10.186386 9.068258 39 H 11.194583 12.254192 12.567282 11.893925 10.855605 40 H 9.929286 10.678604 10.518702 9.629454 8.837179 41 H 7.500177 8.329216 8.265384 7.391335 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942857 11.273785 33 H 4.648789 5.306276 6.699935 7.282974 8.733571 34 H 3.892987 4.636607 6.310909 6.641694 8.012571 35 H 6.067220 7.165133 9.292818 9.037001 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627130 3.408401 41 H 4.473339 3.765979 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890114 7.081460 43 H 2.828947 3.538335 5.256492 5.446293 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663950 13.865459 12.852371 11.528238 33 H 9.589474 10.945745 11.504645 10.809028 9.434466 34 H 9.054420 10.332287 10.679867 9.820275 8.468722 35 H 11.375072 12.405010 12.283326 11.103566 9.947074 36 H 6.241203 7.311719 7.303597 6.217309 4.921502 37 H 2.892101 4.220926 5.258383 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245905 9.402215 9.547362 8.565578 7.282988 43 H 7.731368 8.995339 9.398640 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876005 3.505429 0.000000 35 H 13.494653 5.436342 6.991739 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331813 7.063752 10.222197 38 H 4.581907 12.432684 9.311388 8.993249 11.677580 39 H 2.669250 14.558616 11.667731 11.168301 13.399995 40 H 2.672855 13.185783 11.440796 10.317017 11.195638 41 H 4.600288 10.766886 8.997367 7.879572 9.036731 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240909 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774533 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381371 10.315760 8.934401 43 H 3.403371 6.086125 7.641338 9.793939 9.193237 41 42 43 41 H 0.000000 42 H 6.583060 0.000000 43 H 6.829276 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159037523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709374778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2087 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 0.000000002 -0.000000009 2 9 -0.000000485 -0.000000445 0.000000205 3 9 -0.000000721 0.000000173 -0.000000080 4 8 0.000000154 0.000000102 -0.000000062 5 1 0.000000225 -0.000000074 0.000000036 6 7 -0.000000211 0.000000554 -0.000000254 7 7 -0.000000534 0.000000546 -0.000000245 8 7 -0.000000251 0.000000519 -0.000000245 9 7 0.000000161 -0.000000057 0.000000013 10 7 0.000000516 -0.000000489 0.000000226 11 6 -0.000000506 0.000000580 -0.000000256 12 6 -0.000000060 0.000000527 -0.000000225 13 6 -0.000000170 0.000000465 -0.000000203 14 6 -0.000000082 0.000000183 -0.000000078 15 6 -0.000000355 -0.000000027 0.000000033 16 6 -0.000000307 -0.000000161 0.000000072 17 6 -0.000000545 -0.000000326 0.000000138 18 6 -0.000000830 -0.000000279 0.000000146 19 6 -0.000000863 -0.000000135 0.000000092 20 6 -0.000000649 0.000000031 0.000000013 21 6 -0.000000098 0.000000092 -0.000000051 22 6 0.000000157 0.000000007 0.000000007 23 6 0.000000665 -0.000000075 0.000000028 24 6 0.000000416 -0.000000131 0.000000074 25 6 0.000000448 -0.000000192 0.000000070 26 6 0.000000731 -0.000000218 0.000000074 27 6 0.000000735 -0.000000280 0.000000126 28 6 0.000000482 -0.000000344 0.000000156 29 6 0.000000210 -0.000000334 0.000000156 30 6 0.000000190 -0.000000257 0.000000115 31 6 0.000000507 -0.000000439 0.000000169 32 1 -0.000000700 0.000000593 -0.000000261 33 1 0.000000179 0.000000510 -0.000000230 34 1 -0.000000088 -0.000000167 0.000000078 35 1 -0.000001011 -0.000000430 0.000000209 36 1 -0.000000293 0.000000086 -0.000000034 37 1 0.000000900 -0.000000130 0.000000045 38 1 0.000000928 -0.000000161 0.000000056 39 1 0.000000962 -0.000000303 0.000000118 40 1 0.000000005 -0.000000384 0.000000170 41 1 -0.000000025 -0.000000242 0.000000111 42 1 -0.000000361 0.000000527 -0.000000238 43 1 0.000000029 0.000000588 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 74 Trust test= 0.00D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00069 0.00258 0.00535 0.00608 0.00878 Eigenvalues --- 0.01145 0.01394 0.01520 0.01592 0.01794 Eigenvalues --- 0.01827 0.01882 0.01989 0.02027 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02155 0.02168 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02209 Eigenvalues --- 0.02253 0.02323 0.02348 0.02449 0.02477 Eigenvalues --- 0.02498 0.03467 0.04622 0.05297 0.05543 Eigenvalues --- 0.05765 0.06305 0.06421 0.07284 0.07578 Eigenvalues --- 0.08164 0.08290 0.09357 0.12646 0.14090 Eigenvalues --- 0.15261 0.15577 0.15878 0.15905 0.15977 Eigenvalues --- 0.15997 0.16008 0.16024 0.16044 0.16143 Eigenvalues --- 0.16466 0.16615 0.19625 0.21707 0.22039 Eigenvalues --- 0.22955 0.23233 0.23275 0.23636 0.23670 Eigenvalues --- 0.24009 0.24553 0.24865 0.24932 0.24977 Eigenvalues --- 0.25130 0.25272 0.25885 0.26031 0.26180 Eigenvalues --- 0.27665 0.31862 0.33150 0.33917 0.34406 Eigenvalues --- 0.34576 0.34924 0.35055 0.35269 0.35298 Eigenvalues --- 0.35317 0.35410 0.35509 0.35536 0.35821 Eigenvalues --- 0.36045 0.36090 0.36735 0.37294 0.40271 Eigenvalues --- 0.40910 0.41143 0.41749 0.42288 0.42476 Eigenvalues --- 0.43290 0.43994 0.44928 0.45452 0.45594 Eigenvalues --- 0.45879 0.46182 0.46644 0.47084 0.48667 Eigenvalues --- 0.48746 0.51163 0.51926 0.52280 0.53121 Eigenvalues --- 0.53916 0.54440 0.54660 0.56054 0.58021 Eigenvalues --- 0.60454 0.67559 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.21687925D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.90187364D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92978 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00003 -0.00003 -2.96713 D80 0.17260 -0.00000 0.00000 -0.00003 -0.00003 0.17256 D81 0.19367 -0.00000 0.00000 -0.00004 -0.00004 0.19363 D82 -2.94982 -0.00000 0.00000 -0.00004 -0.00004 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.059066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320775 7.767732 2 9 0 -0.083847 7.408582 1.301454 3 9 0 3.023835 10.139020 4.855565 4 8 0 2.705927 5.902439 5.080488 5 1 0 1.753007 5.744103 5.047657 6 7 0 4.790330 6.209168 1.518910 7 7 0 4.790071 8.214298 2.570607 8 7 0 4.681794 7.206347 3.464338 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112505 9.178043 15.967688 11 6 0 4.855793 7.563846 1.423997 12 6 0 4.670877 6.022918 2.818363 13 6 0 4.425366 7.483156 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389145 3.191950 17 6 0 0.638646 8.094481 2.203739 18 6 0 0.638875 9.495154 2.177027 19 6 0 1.427176 10.145328 3.095520 20 6 0 2.153022 9.479380 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754872 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215230 6.443639 12.212622 27 6 0 0.857590 6.921030 13.464287 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622583 9.153160 12.534088 30 6 0 0.980696 8.665583 11.286990 31 6 0 0.188210 8.776321 14.918941 32 1 0 4.962241 8.086607 0.483649 33 1 0 4.574575 5.079716 3.334967 34 1 0 1.295449 6.306353 3.159611 35 1 0 -0.023171 10.010605 1.482530 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578060 4.605297 10.009649 38 1 0 1.460607 5.391815 12.104694 39 1 0 0.812945 6.251907 14.317334 40 1 0 0.390654 10.204680 12.668839 41 1 0 1.034896 9.330067 10.431277 42 1 0 4.729540 8.509733 5.044908 43 1 0 5.000985 6.799680 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024290 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746685 4.761307 4.199634 4.222803 10 N 9.350053 14.772617 11.586172 11.713422 11.598239 11 C 7.237124 4.943599 4.665110 4.555450 5.105845 12 C 5.580279 5.179621 4.879061 2.998793 3.682588 13 C 4.263130 5.739334 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956005 23 C 1.696514 8.524880 6.629816 4.442438 4.359705 24 C 2.562703 8.665301 6.088161 4.896625 4.846889 25 C 3.993160 9.902537 7.084262 6.353099 6.278002 26 C 4.687197 11.030516 8.429305 7.306326 7.219091 27 C 6.065418 12.208952 9.442361 8.645343 8.545560 28 C 6.766602 12.375463 9.301522 9.129897 9.028254 29 C 6.313871 11.389234 8.105408 8.394263 8.303383 30 C 5.003752 10.120486 6.907146 7.009426 6.932589 31 C 8.190934 13.688706 10.543684 10.554300 10.444386 32 H 8.269704 5.156698 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366892 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629880 37 H 2.431806 9.298010 7.699152 5.220276 5.094001 38 H 4.398594 11.097868 8.805085 7.151995 7.071873 39 H 6.757446 13.097910 10.465312 9.435297 9.331050 40 H 7.149426 11.715833 8.245314 9.025123 8.935053 41 H 4.950278 9.396667 5.974851 6.570534 6.508316 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913205 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383943 5.632833 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961695 13.814755 19 C 5.412010 3.913242 4.400701 6.210329 12.999960 20 C 4.899347 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476238 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434710 9.440935 3.712327 4.831186 27 C 12.596238 11.653721 10.710039 4.854143 3.507450 28 C 12.995054 11.841303 11.022352 5.056574 2.592704 29 C 12.139660 10.840681 10.125593 4.214258 3.511493 30 C 10.768597 9.523147 8.776183 2.830228 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862064 4.024868 3.517127 5.827883 13.201355 35 H 6.133681 5.251469 5.824785 7.895458 14.509340 36 H 6.190329 4.678731 4.164561 2.552755 9.713804 37 H 9.218661 8.870245 7.696734 3.344740 7.698457 38 H 11.127171 10.485731 9.398102 4.066491 5.633198 39 H 13.402278 12.556039 11.561422 5.818869 3.484595 40 H 12.634959 11.193337 10.588991 4.856645 3.491354 41 H 10.162360 8.782733 8.145446 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883233 24 C 8.974041 7.624608 5.689303 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062417 26 C 11.441284 10.018513 8.097816 7.286561 8.287243 27 C 12.703048 11.343874 9.339624 8.545739 9.479458 28 C 12.959989 11.785374 9.625551 8.829253 9.615486 29 C 11.995003 10.981002 8.733573 7.926246 8.588408 30 C 10.654053 9.608266 7.394728 6.553235 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557270 5.689066 6.847420 38 H 11.415879 9.845815 8.110193 7.328414 8.435419 39 H 13.575859 12.131052 10.206437 9.435259 10.422346 40 H 12.383778 11.525595 9.208666 8.423839 8.950408 41 H 9.942327 9.061681 6.785463 5.939900 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165853 5.524376 4.314032 23 C 6.509097 7.736551 8.337994 7.848750 6.698767 24 C 6.612690 7.740260 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218839 8.503290 7.447993 26 C 9.070623 10.160485 10.505098 9.842203 8.768884 27 C 10.293112 11.323642 11.579128 10.873447 9.851288 28 C 10.502774 11.427552 11.516998 10.733063 9.795337 29 C 9.532316 10.384467 10.362719 9.524617 8.637410 30 C 8.201824 9.107613 9.154041 8.336017 7.386553 31 C 11.862272 12.741435 12.770130 11.966725 11.077666 32 H 4.597017 4.653197 4.852115 4.853544 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368898 8.601694 9.281311 8.861144 7.728432 38 H 9.134981 10.296064 10.773635 10.186374 9.068255 39 H 11.194566 12.254168 12.567260 11.893911 10.855600 40 H 9.929292 10.678612 10.518706 9.629451 8.837173 41 H 7.500187 8.329229 8.265393 7.391336 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892986 4.636604 6.310901 6.641689 8.012566 35 H 6.067218 7.165127 9.292806 9.036991 10.083741 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841626 2.722699 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188696 5.904566 4.627129 3.408401 41 H 4.473330 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081439 5.890119 7.081464 43 H 2.828948 3.538340 5.256502 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663957 13.865458 12.852363 11.528231 33 H 9.589486 10.945755 11.504648 10.809025 9.434463 34 H 9.054407 10.332275 10.679863 9.820279 8.468727 35 H 11.375050 12.404988 12.283313 11.103564 9.947074 36 H 6.241208 7.311722 7.303595 6.217302 4.921494 37 H 2.892099 4.220927 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245923 9.402230 9.547363 8.565565 7.282974 43 H 7.731390 8.995357 9.398644 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494640 5.436347 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885844 37 H 6.590165 10.691907 7.331818 7.063744 10.222184 38 H 4.581906 12.432701 9.311408 8.993229 11.677551 39 H 2.669250 14.558627 11.667745 11.168284 13.399966 40 H 2.672855 13.185769 11.440788 10.317026 11.195643 41 H 4.600288 10.766872 8.997356 7.879585 9.036742 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589301 2.240897 0.000000 39 H 8.311508 4.674706 2.460691 0.000000 40 H 6.547354 6.311443 4.962533 4.303520 0.000000 41 H 4.118538 4.774541 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381403 10.315783 8.934378 43 H 3.403370 6.086134 7.641376 9.793966 9.193216 41 42 43 41 H 0.000000 42 H 6.583032 0.000000 43 H 6.829250 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159703775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710041259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000032 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2322. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2420 2178. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2565 1352. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 0.000000012 -0.000000039 2 9 -0.000000489 -0.000000439 0.000000208 3 9 -0.000000724 0.000000176 -0.000000084 4 8 0.000000207 0.000000134 -0.000000058 5 1 0.000000180 -0.000000078 0.000000037 6 7 -0.000000224 0.000000551 -0.000000248 7 7 -0.000000535 0.000000554 -0.000000234 8 7 -0.000000233 0.000000534 -0.000000239 9 7 0.000000147 -0.000000061 0.000000039 10 7 0.000000517 -0.000000498 0.000000215 11 6 -0.000000505 0.000000564 -0.000000242 12 6 -0.000000065 0.000000528 -0.000000238 13 6 -0.000000161 0.000000474 -0.000000217 14 6 -0.000000127 0.000000118 -0.000000059 15 6 -0.000000369 0.000000040 -0.000000021 16 6 -0.000000308 -0.000000167 0.000000077 17 6 -0.000000533 -0.000000269 0.000000155 18 6 -0.000000825 -0.000000307 0.000000157 19 6 -0.000000877 -0.000000180 0.000000082 20 6 -0.000000652 0.000000008 0.000000003 21 6 -0.000000075 0.000000086 -0.000000015 22 6 0.000000188 0.000000001 -0.000000031 23 6 0.000000659 -0.000000103 0.000000044 24 6 0.000000426 -0.000000094 0.000000031 25 6 0.000000449 -0.000000187 0.000000081 26 6 0.000000727 -0.000000209 0.000000116 27 6 0.000000751 -0.000000259 0.000000120 28 6 0.000000485 -0.000000349 0.000000154 29 6 0.000000194 -0.000000358 0.000000164 30 6 0.000000172 -0.000000243 0.000000121 31 6 0.000000510 -0.000000435 0.000000164 32 1 -0.000000699 0.000000593 -0.000000260 33 1 0.000000182 0.000000499 -0.000000236 34 1 -0.000000085 -0.000000166 0.000000076 35 1 -0.000000996 -0.000000429 0.000000208 36 1 -0.000000294 0.000000083 -0.000000035 37 1 0.000000893 -0.000000143 0.000000058 38 1 0.000000947 -0.000000169 0.000000054 39 1 0.000000969 -0.000000300 0.000000120 40 1 -0.000000002 -0.000000386 0.000000170 41 1 -0.000000032 -0.000000245 0.000000106 42 1 -0.000000365 0.000000538 -0.000000234 43 1 0.000000027 0.000000582 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 75 DE= -1.14D-11 DEPred=-2.06D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00245 0.00537 0.00610 0.00882 Eigenvalues --- 0.01145 0.01394 0.01521 0.01592 0.01794 Eigenvalues --- 0.01827 0.01882 0.01993 0.02029 0.02062 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02202 0.02210 Eigenvalues --- 0.02255 0.02324 0.02347 0.02449 0.02476 Eigenvalues --- 0.02498 0.03471 0.04630 0.05297 0.05544 Eigenvalues --- 0.05778 0.06303 0.06425 0.07296 0.07577 Eigenvalues --- 0.08164 0.08292 0.09358 0.12648 0.14093 Eigenvalues --- 0.15272 0.15583 0.15879 0.15910 0.15978 Eigenvalues --- 0.15997 0.16008 0.16023 0.16044 0.16142 Eigenvalues --- 0.16464 0.16630 0.19631 0.21715 0.22040 Eigenvalues --- 0.22954 0.23239 0.23277 0.23638 0.23673 Eigenvalues --- 0.24009 0.24550 0.24867 0.24929 0.24980 Eigenvalues --- 0.25135 0.25274 0.25887 0.26041 0.26193 Eigenvalues --- 0.27670 0.31860 0.33146 0.33951 0.34404 Eigenvalues --- 0.34592 0.34925 0.35063 0.35269 0.35299 Eigenvalues --- 0.35317 0.35410 0.35508 0.35536 0.35825 Eigenvalues --- 0.36049 0.36104 0.36733 0.37321 0.40274 Eigenvalues --- 0.40919 0.41135 0.41755 0.42294 0.42478 Eigenvalues --- 0.43307 0.43987 0.44929 0.45452 0.45622 Eigenvalues --- 0.45878 0.46178 0.46650 0.47099 0.48688 Eigenvalues --- 0.48755 0.51164 0.51937 0.52275 0.53119 Eigenvalues --- 0.53925 0.54371 0.54631 0.56052 0.57997 Eigenvalues --- 0.60445 0.67647 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.30476289D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.53472743D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92977 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00007 0.00007 -2.96707 D80 0.17256 0.00000 0.00000 0.00007 0.00007 0.17263 D81 0.19363 0.00000 0.00000 0.00007 0.00007 0.19370 D82 -2.94986 0.00000 0.00000 0.00007 0.00007 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.142149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190890 5.320777 7.767731 2 9 0 -0.083832 7.408620 1.301433 3 9 0 3.023855 10.139019 4.855570 4 8 0 2.705897 5.902441 5.080485 5 1 0 1.752975 5.744117 5.047656 6 7 0 4.790316 6.209148 1.518916 7 7 0 4.790080 8.214277 2.570615 8 7 0 4.681788 7.206326 3.464344 9 7 0 1.891359 7.702494 8.786326 10 7 0 -0.112507 9.178029 15.967694 11 6 0 4.855797 7.563825 1.424004 12 6 0 4.670857 6.022897 2.818368 13 6 0 4.425356 7.483137 4.851305 14 6 0 2.925392 7.294825 5.180925 15 6 0 2.069769 8.089622 4.135554 16 6 0 1.313789 7.389165 3.191939 17 6 0 0.638663 8.094510 2.203723 18 6 0 0.638909 9.495182 2.177011 19 6 0 1.427211 10.145347 3.095512 20 6 0 2.153041 9.479390 4.039605 21 6 0 2.572267 7.821419 6.510673 22 6 0 2.210259 7.097099 7.635760 23 6 0 1.754865 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215314 6.443654 12.212639 27 6 0 0.857674 6.921041 13.464306 28 6 0 0.557678 8.280368 13.629497 29 6 0 0.622505 9.153142 12.534078 30 6 0 0.980619 8.665569 11.286980 31 6 0 0.188210 8.776312 14.918947 32 1 0 4.962255 8.086585 0.483657 33 1 0 4.574541 5.079697 3.334970 34 1 0 1.295438 6.306373 3.159599 35 1 0 -0.023124 10.010642 1.482508 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578048 4.605302 10.009651 38 1 0 1.460762 5.391845 12.104720 39 1 0 0.813094 6.251928 14.317364 40 1 0 0.390512 10.204650 12.668819 41 1 0 1.034757 9.330044 10.431254 42 1 0 4.729542 8.509711 5.044916 43 1 0 5.000965 6.799655 5.480937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165644 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787435 4.492061 4.578995 0.966543 0.000000 6 N 6.825973 5.024277 5.449544 4.138073 4.679070 7 N 6.491391 5.100483 3.470620 3.998482 4.632648 8 N 5.317800 5.237389 3.644851 2.866387 3.636327 9 N 2.607649 7.746700 4.761307 4.199633 4.222801 10 N 9.350050 14.772639 11.586181 11.713419 11.598234 11 C 7.237117 4.943587 4.665113 4.555450 5.105848 12 C 5.580269 5.179613 4.879064 2.998792 3.682591 13 C 4.263119 5.739331 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568795 3.624087 2.372494 2.466033 2.536471 16 C 5.097588 2.351114 3.640562 2.777575 2.518481 17 C 6.407900 1.344088 4.111137 4.165860 3.854087 18 C 7.147758 2.375444 3.643785 5.060671 4.853064 19 C 6.759387 3.604392 2.376366 4.855657 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861864 2.883500 2.397034 2.669615 22 C 1.781323 6.744153 4.200557 2.863965 2.956003 23 C 1.696514 8.524905 6.629816 4.442438 4.359708 24 C 2.562702 8.665323 6.088161 4.896624 4.846888 25 C 3.993159 9.902559 7.084264 6.353098 6.278000 26 C 4.687196 11.030564 8.429295 7.306323 7.219101 27 C 6.065416 12.208998 9.442355 8.645341 8.545567 28 C 6.766599 12.375485 9.301527 9.129895 9.028250 29 C 6.313868 11.389231 8.105426 8.394262 8.303369 30 C 5.003749 10.120480 6.907163 7.009425 6.932574 31 C 8.190931 13.688728 10.543691 10.554298 10.444381 32 H 8.269697 5.156684 5.204181 5.567088 6.051175 33 H 5.038777 5.591028 5.505778 2.686179 3.366895 34 H 4.796677 2.563223 4.533533 2.417098 2.022432 35 H 8.148664 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151800 2.217521 3.379474 3.629875 37 H 2.431807 9.298037 7.699152 5.220277 5.094006 38 H 4.398593 11.097935 8.805062 7.151989 7.071891 39 H 6.757445 13.097972 10.465300 9.435294 9.331063 40 H 7.149423 11.715812 8.245343 9.025122 8.935032 41 H 4.950275 9.396635 5.974882 6.570533 6.508291 42 H 4.901814 6.196341 2.366403 3.300646 4.063062 43 H 3.913186 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965505 6.877469 6.029607 0.000000 10 N 15.544102 14.298459 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685472 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217150 3.140806 2.837847 4.670265 12.080832 16 C 4.034561 3.626493 3.383940 5.632843 12.978994 17 C 4.610833 4.169319 4.327227 6.712196 13.826972 18 C 5.335287 4.362094 4.820887 6.961710 13.814780 19 C 5.412004 3.913238 4.400699 6.210340 12.999981 20 C 4.899344 3.272983 3.448522 5.075155 12.145075 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697830 5.793036 4.849855 1.338656 8.896439 23 C 8.476229 7.957141 6.838775 2.308628 7.765165 24 C 8.852582 7.979639 7.010174 1.343711 6.858037 25 C 10.272610 9.277843 8.369639 2.435455 5.388487 26 C 11.277913 10.434687 9.440909 3.712322 4.831186 27 C 12.596221 11.653703 10.710017 4.854139 3.507450 28 C 12.995050 11.841303 11.022348 5.056575 2.592704 29 C 12.139668 10.840699 10.125608 4.214264 3.511493 30 C 10.768605 9.523165 8.776199 2.830235 4.833904 31 C 14.398977 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860713 16.330948 33 H 2.149482 3.233619 2.133259 6.617840 14.083695 34 H 3.862055 4.024864 3.517123 5.827892 13.201364 35 H 6.133668 5.251460 5.824779 7.895476 14.509372 36 H 6.190330 4.678733 4.164564 2.552755 9.713810 37 H 9.218653 8.870238 7.696725 3.344740 7.698447 38 H 11.127136 10.485688 9.398056 4.066480 5.633199 39 H 13.402253 12.556009 11.561388 5.818864 3.484594 40 H 12.634978 11.193370 10.589021 4.856654 3.491354 41 H 10.162381 8.782770 8.145480 2.467484 5.656102 42 H 4.210577 2.492612 2.049219 4.764980 11.966586 43 H 4.011319 3.242777 2.081802 4.627134 11.906987 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573792 2.535530 1.567352 0.000000 16 C 3.962565 3.643644 3.527630 2.561685 1.397339 17 C 4.321320 4.574708 4.660742 3.838275 2.404175 18 C 4.698862 5.359543 5.053450 4.369562 2.803364 19 C 4.605800 5.252869 4.377105 3.836530 2.391771 20 C 4.220858 4.447264 3.131660 2.582917 1.395562 21 C 5.581672 4.612145 2.510354 1.473170 2.442464 22 C 6.767763 5.515045 3.578949 2.564513 3.640918 23 C 8.806889 7.218509 5.641415 4.738768 5.883243 24 C 8.974035 7.624600 5.689293 4.788989 5.792473 25 C 10.328734 9.050325 7.007727 6.153477 7.062426 26 C 11.441264 10.018490 8.097786 7.286553 8.287256 27 C 12.703032 11.343854 9.339598 8.545734 9.479471 28 C 12.959988 11.785369 9.625547 8.829254 9.615496 29 C 11.995017 10.981011 8.733590 7.926253 8.588414 30 C 10.654066 9.608275 7.394746 6.553242 7.256780 31 C 14.330735 13.194674 10.999233 10.223309 10.967834 32 H 1.081141 3.129632 4.441707 5.180736 4.658630 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155675 3.404446 3.747404 2.778407 2.175329 35 H 5.458407 6.302387 6.125851 5.454145 3.887052 36 H 5.843324 5.217542 2.930567 2.194422 2.681882 37 H 9.654524 7.955476 6.557258 5.689066 6.847430 38 H 11.415842 9.845775 8.110139 7.328398 8.435432 39 H 13.575833 12.131022 10.206400 9.435251 10.422361 40 H 12.383804 11.525615 9.208699 8.423851 8.950412 41 H 9.942355 9.061704 6.785504 5.939914 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575557 4.728977 5.031897 4.286621 3.005128 22 C 4.542742 5.742105 6.165865 5.524385 4.314037 23 C 6.509114 7.736572 8.338016 7.848765 6.698776 24 C 6.612704 7.740278 8.114300 7.460831 6.338340 25 C 7.918084 8.963346 9.218861 8.503307 7.448002 26 C 9.070651 10.160524 10.505136 9.842227 8.768894 27 C 10.293138 11.323679 11.579166 10.873473 9.851300 28 C 10.502788 11.427572 11.517022 10.733083 9.795349 29 C 9.532316 10.384469 10.362726 9.524629 8.637422 30 C 8.201822 9.107611 9.154046 8.336026 7.386563 31 C 11.862286 12.741455 12.770154 11.966746 11.077679 32 H 4.597009 4.653186 4.852104 4.853537 4.740923 33 H 3.998325 5.085269 6.027153 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932129 2.699609 37 H 7.368916 8.601716 9.281334 8.861161 7.728441 38 H 9.135018 10.296115 10.773682 10.186400 9.068261 39 H 11.194601 12.254217 12.567307 11.893940 10.855612 40 H 9.929283 10.678600 10.518702 9.629459 8.837186 41 H 7.500171 8.329208 8.265380 7.391337 6.490458 42 H 4.044319 4.998005 5.092083 4.169037 2.930748 43 H 4.379760 5.607714 6.099944 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729135 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265363 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104805 4.159749 3.782084 2.477236 1.402384 31 C 8.791735 7.742948 6.616575 5.695428 4.225873 32 H 6.489013 7.726911 9.826871 9.942854 11.273783 33 H 4.648788 5.306273 6.699929 7.282969 8.733566 34 H 3.892988 4.636611 6.310917 6.641701 8.012578 35 H 6.067223 7.165141 9.292833 9.037015 10.083768 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954323 6.188702 5.904559 4.627130 3.408401 41 H 4.473348 3.765984 4.049540 2.664150 2.147983 42 H 2.697411 3.880043 6.081426 5.890109 7.081455 43 H 2.828946 3.538330 5.256482 5.446285 6.767957 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422069 13.663943 13.865459 12.852378 11.528245 33 H 9.589462 10.945733 11.504640 10.809030 9.434469 34 H 9.054435 10.332301 10.679874 9.820274 8.468721 35 H 11.375097 12.405036 12.283343 11.103574 9.947079 36 H 6.241199 7.311716 7.303599 6.217316 4.921509 37 H 2.892104 4.220926 5.258378 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245886 9.402200 9.547360 8.565589 7.282999 43 H 7.731345 8.995319 9.398635 8.628825 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926460 4.161934 0.000000 34 H 12.066848 4.875999 3.505426 0.000000 35 H 13.494671 5.436331 6.991735 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527121 5.885846 37 H 6.590156 10.691902 7.331807 7.063762 10.222212 38 H 4.581907 12.432667 9.311368 8.993269 11.677611 39 H 2.669250 14.558604 11.667715 11.168319 13.400027 40 H 2.672855 13.185796 11.440803 10.317012 11.195638 41 H 4.600288 10.766899 8.997376 7.879563 9.036725 42 H 10.871581 4.586750 3.835745 4.494685 6.126285 43 H 10.777097 5.160475 2.783031 4.400326 7.179090 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589280 2.240919 0.000000 39 H 8.311497 4.674711 2.460693 0.000000 40 H 6.547376 6.311427 4.962533 4.303520 0.000000 41 H 4.118566 4.774526 4.300161 4.962437 2.487305 42 H 2.700722 7.058677 8.381340 10.315738 8.934423 43 H 3.403372 6.086115 7.641301 9.793912 9.193254 41 42 43 41 H 0.000000 42 H 6.583086 0.000000 43 H 6.829298 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410390 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159126422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709463359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000063 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3145 517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000000042 0.000000037 2 9 -0.000000460 -0.000000436 0.000000219 3 9 -0.000000684 0.000000189 -0.000000040 4 8 0.000000087 0.000000036 -0.000000090 5 1 0.000000279 -0.000000083 0.000000039 6 7 -0.000000179 0.000000565 -0.000000284 7 7 -0.000000520 0.000000497 -0.000000275 8 7 -0.000000322 0.000000493 -0.000000244 9 7 0.000000194 -0.000000018 -0.000000088 10 7 0.000000517 -0.000000481 0.000000236 11 6 -0.000000516 0.000000635 -0.000000295 12 6 -0.000000034 0.000000547 -0.000000187 13 6 -0.000000192 0.000000409 -0.000000165 14 6 0.000000023 0.000000410 -0.000000128 15 6 -0.000000340 -0.000000207 0.000000129 16 6 -0.000000306 -0.000000104 0.000000061 17 6 -0.000000555 -0.000000397 0.000000119 18 6 -0.000000812 -0.000000172 0.000000176 19 6 -0.000000880 -0.000000179 0.000000044 20 6 -0.000000706 0.000000070 -0.000000028 21 6 -0.000000137 0.000000075 -0.000000141 22 6 0.000000115 0.000000067 0.000000088 23 6 0.000000675 -0.000000081 -0.000000004 24 6 0.000000402 -0.000000187 0.000000144 25 6 0.000000438 -0.000000199 0.000000087 26 6 0.000000736 -0.000000241 0.000000036 27 6 0.000000706 -0.000000261 0.000000159 28 6 0.000000477 -0.000000347 0.000000185 29 6 0.000000216 -0.000000305 0.000000191 30 6 0.000000210 -0.000000270 0.000000094 31 6 0.000000513 -0.000000462 0.000000129 32 1 -0.000000700 0.000000590 -0.000000263 33 1 0.000000161 0.000000520 -0.000000207 34 1 -0.000000092 -0.000000160 0.000000091 35 1 -0.000001016 -0.000000455 0.000000235 36 1 -0.000000293 0.000000091 -0.000000036 37 1 0.000000904 -0.000000129 0.000000039 38 1 0.000000911 -0.000000155 0.000000058 39 1 0.000000955 -0.000000302 0.000000106 40 1 0.000000014 -0.000000384 0.000000168 41 1 -0.000000015 -0.000000235 0.000000107 42 1 -0.000000350 0.000000502 -0.000000249 43 1 0.000000034 0.000000599 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001016 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000032 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 76 DE= -6.82D-12 DEPred=-7.14D-12 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00072 0.00268 0.00533 0.00606 0.00868 Eigenvalues --- 0.01142 0.01393 0.01519 0.01592 0.01795 Eigenvalues --- 0.01827 0.01885 0.01983 0.02026 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02171 0.02187 0.02196 0.02202 0.02208 Eigenvalues --- 0.02256 0.02323 0.02350 0.02448 0.02477 Eigenvalues --- 0.02498 0.03466 0.04622 0.05299 0.05542 Eigenvalues --- 0.05757 0.06303 0.06421 0.07278 0.07572 Eigenvalues --- 0.08164 0.08292 0.09357 0.12639 0.14084 Eigenvalues --- 0.15199 0.15574 0.15877 0.15902 0.15978 Eigenvalues --- 0.15997 0.16008 0.16023 0.16044 0.16143 Eigenvalues --- 0.16471 0.16601 0.19597 0.21689 0.22038 Eigenvalues --- 0.22943 0.23211 0.23274 0.23636 0.23671 Eigenvalues --- 0.24009 0.24551 0.24870 0.24934 0.24969 Eigenvalues --- 0.25134 0.25274 0.25885 0.26027 0.26187 Eigenvalues --- 0.27672 0.31859 0.33162 0.33923 0.34404 Eigenvalues --- 0.34582 0.34925 0.35051 0.35268 0.35297 Eigenvalues --- 0.35316 0.35410 0.35509 0.35534 0.35827 Eigenvalues --- 0.36048 0.36092 0.36733 0.37257 0.40241 Eigenvalues --- 0.40896 0.41119 0.41761 0.42287 0.42473 Eigenvalues --- 0.43282 0.43992 0.44929 0.45449 0.45621 Eigenvalues --- 0.45861 0.46175 0.46642 0.47089 0.48681 Eigenvalues --- 0.48756 0.51168 0.51920 0.52278 0.53115 Eigenvalues --- 0.53924 0.54408 0.54654 0.56052 0.58000 Eigenvalues --- 0.60440 0.67575 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.05464209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31742 0.68258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.00000 2.10388 A60 2.07340 0.00000 -0.00000 0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 -0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 -0.00000 0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 0.00000 2.10528 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 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0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 -0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 -0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 -0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 -0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 -0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 -0.00000 0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 -0.00000 0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 -0.00000 0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 -0.00000 0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 -0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 -0.00000 -0.00001 -3.00617 D47 -1.92977 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00001 -0.00000 -0.00001 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26745 D50 -0.86609 -0.00000 -0.00001 -0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00001 0.00000 -0.00001 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00005 0.00000 -0.00005 -2.96711 D80 0.17263 -0.00000 -0.00005 0.00000 -0.00005 0.17258 D81 0.19370 -0.00000 -0.00005 0.00000 -0.00005 0.19365 D82 -2.94979 -0.00000 -0.00005 0.00000 -0.00005 -2.94984 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00001 0.00000 -0.00001 -3.11882 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 -0.00000 -0.00000 -3.13875 D93 3.12388 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.753186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083845 7.408594 1.301450 3 9 0 3.023843 10.139020 4.855566 4 8 0 2.705919 5.902439 5.080487 5 1 0 1.752998 5.744107 5.047657 6 7 0 4.790326 6.209162 1.518911 7 7 0 4.790074 8.214292 2.570609 8 7 0 4.681792 7.206340 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178039 15.967689 11 6 0 4.855794 7.563840 1.423999 12 6 0 4.670871 6.022911 2.818363 13 6 0 4.425364 7.483149 4.851300 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389151 3.191948 17 6 0 0.638650 8.094491 2.203736 18 6 0 0.638885 9.495163 2.177024 19 6 0 1.427187 10.145334 3.095519 20 6 0 2.153029 9.479383 4.039608 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215256 6.443644 12.212627 27 6 0 0.857615 6.921034 13.464293 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622558 9.153155 12.534084 30 6 0 0.980672 8.665578 11.286987 31 6 0 0.188209 8.776319 14.918942 32 1 0 4.962245 8.086601 0.483650 33 1 0 4.574565 5.079710 3.334967 34 1 0 1.295445 6.306359 3.159608 35 1 0 -0.023159 10.010617 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009650 38 1 0 1.460655 5.391824 12.104702 39 1 0 0.812991 6.251914 14.317343 40 1 0 0.390609 10.204671 12.668832 41 1 0 1.034853 9.330060 10.431269 42 1 0 4.729542 8.509726 5.044910 43 1 0 5.000980 6.799672 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165630 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024288 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470616 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350052 14.772620 11.586175 11.713421 11.598237 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580277 5.179620 4.879062 2.998793 3.682589 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097578 2.351114 3.640562 2.777575 2.518478 17 C 6.407888 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902541 7.084263 6.353099 6.278001 26 C 4.687197 11.030529 8.429302 7.306326 7.219094 27 C 6.065417 12.208964 9.442359 8.645343 8.545562 28 C 6.766601 12.375467 9.301524 9.129896 9.028252 29 C 6.313870 11.389230 8.105414 8.394263 8.303378 30 C 5.003751 10.120481 6.907152 7.009426 6.932584 31 C 8.190933 13.688710 10.543686 10.554300 10.444384 32 H 8.269702 5.156696 5.204178 5.567089 6.051173 33 H 5.038786 5.591035 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417098 2.022427 35 H 8.148649 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298017 7.699152 5.220276 5.094002 38 H 4.398593 11.097887 8.805078 7.151993 7.071878 39 H 6.757445 13.097927 10.465309 9.435296 9.331054 40 H 7.149425 11.715824 8.245324 9.025123 8.935046 41 H 4.950277 9.396654 5.974861 6.570534 6.508308 42 H 4.901822 6.196344 2.366402 3.300646 4.063062 43 H 3.913200 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626498 3.383943 5.632835 12.978982 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961698 13.814760 19 C 5.412009 3.913242 4.400700 6.210331 12.999964 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277928 10.434703 9.440928 3.712326 4.831186 27 C 12.596234 11.653716 10.710033 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139663 10.840687 10.125598 4.214260 3.511493 30 C 10.768600 9.523153 8.776188 2.830230 4.833904 31 C 14.398979 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201356 35 H 6.133679 5.251468 5.824784 7.895462 14.509346 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870243 7.696732 3.344740 7.698454 38 H 11.127161 10.485719 9.398089 4.066487 5.633198 39 H 13.402271 12.556030 11.561412 5.818868 3.484594 40 H 12.634965 11.193347 10.589001 4.856648 3.491354 41 H 10.162367 8.782745 8.145457 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640913 23 C 8.806894 7.218517 5.641424 4.738768 5.883236 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441279 10.018507 8.097808 7.286558 8.287246 27 C 12.703044 11.343869 9.339617 8.545738 9.479461 28 C 12.959990 11.785373 9.625551 8.829254 9.615488 29 C 11.995008 10.981006 8.733579 7.926249 8.588409 30 C 10.654057 9.608269 7.394734 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415868 9.845804 8.110177 7.328409 8.435423 39 H 13.575851 12.131044 10.206426 9.435257 10.422350 40 H 12.383786 11.525602 9.208677 8.423843 8.950408 41 H 9.942336 9.061688 6.785477 5.939904 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736556 8.337999 7.848754 6.698770 24 C 6.612693 7.740264 8.114285 7.460819 6.338333 25 C 7.918072 8.963330 9.218843 8.503293 7.447995 26 C 9.070630 10.160495 10.505108 9.842209 8.768887 27 C 10.293118 11.323651 11.579137 10.873453 9.851291 28 C 10.502777 11.427556 11.517003 10.733067 9.795340 29 C 9.532314 10.384465 10.362718 9.524618 8.637413 30 C 8.201822 9.107610 9.154040 8.336018 7.386555 31 C 11.862274 12.741439 12.770134 11.966729 11.077669 32 H 4.597016 4.653196 4.852114 4.853542 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368902 8.601699 9.281316 8.861148 7.728434 38 H 9.134992 10.296078 10.773648 10.186381 9.068256 39 H 11.194575 12.254181 12.567272 11.893918 10.855603 40 H 9.929287 10.678606 10.518702 9.629452 8.837176 41 H 7.500180 8.329220 8.265386 7.391335 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942857 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733574 34 H 3.892986 4.636605 6.310905 6.641691 8.012568 35 H 6.067218 7.165130 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188698 5.904564 4.627129 3.408401 41 H 4.473336 3.765978 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538337 5.256497 5.446297 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852368 11.528235 33 H 9.589480 10.945749 11.504647 10.809027 9.434465 34 H 9.054414 10.332281 10.679865 9.820276 8.468723 35 H 11.375062 12.405000 12.283319 11.103564 9.947072 36 H 6.241205 7.311720 7.303597 6.217306 4.921499 37 H 2.892101 4.220927 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245912 9.402221 9.547363 8.565573 7.282983 43 H 7.731377 8.995347 9.398643 8.628814 7.304435 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066839 4.876006 3.505431 0.000000 35 H 13.494645 5.436344 6.991740 4.274675 0.000000 36 H 8.619623 6.649201 5.427861 4.527121 5.885844 37 H 6.590162 10.691906 7.331816 7.063748 10.222191 38 H 4.581907 12.432691 9.311397 8.993241 11.677567 39 H 2.669250 14.558621 11.667737 11.168293 13.399982 40 H 2.672855 13.185778 11.440794 10.317020 11.195638 41 H 4.600288 10.766881 8.997363 7.879576 9.036733 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589294 2.240904 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547361 6.311438 4.962533 4.303520 0.000000 41 H 4.118547 4.774536 4.300161 4.962437 2.487304 42 H 2.700719 7.058686 8.381384 10.315770 8.934393 43 H 3.403371 6.086130 7.641354 9.793951 9.193230 41 42 43 41 H 0.000000 42 H 6.583050 0.000000 43 H 6.829266 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159420085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709757438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000043 -0.000026 0.000015 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 1225. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 0.000000008 -0.000000013 2 9 -0.000000493 -0.000000452 0.000000196 3 9 -0.000000747 0.000000159 -0.000000095 4 8 0.000000159 0.000000101 -0.000000057 5 1 0.000000230 -0.000000063 0.000000033 6 7 -0.000000220 0.000000542 -0.000000240 7 7 -0.000000526 0.000000570 -0.000000241 8 7 -0.000000244 0.000000515 -0.000000236 9 7 0.000000142 -0.000000121 0.000000066 10 7 0.000000513 -0.000000492 0.000000228 11 6 -0.000000508 0.000000571 -0.000000252 12 6 -0.000000064 0.000000517 -0.000000242 13 6 -0.000000149 0.000000474 -0.000000204 14 6 -0.000000139 0.000000112 -0.000000035 15 6 -0.000000342 0.000000040 0.000000015 16 6 -0.000000310 -0.000000172 0.000000071 17 6 -0.000000562 -0.000000336 0.000000136 18 6 -0.000000857 -0.000000341 0.000000108 19 6 -0.000000832 -0.000000034 0.000000134 20 6 -0.000000604 -0.000000008 0.000000043 21 6 -0.000000091 0.000000086 0.000000004 22 6 0.000000183 0.000000024 -0.000000045 23 6 0.000000660 -0.000000049 0.000000037 24 6 0.000000422 -0.000000085 0.000000039 25 6 0.000000456 -0.000000191 0.000000055 26 6 0.000000736 -0.000000201 0.000000074 27 6 0.000000757 -0.000000290 0.000000120 28 6 0.000000487 -0.000000344 0.000000133 29 6 0.000000199 -0.000000344 0.000000127 30 6 0.000000178 -0.000000269 0.000000129 31 6 0.000000505 -0.000000432 0.000000183 32 1 -0.000000700 0.000000597 -0.000000263 33 1 0.000000180 0.000000512 -0.000000236 34 1 -0.000000086 -0.000000176 0.000000076 35 1 -0.000001016 -0.000000412 0.000000187 36 1 -0.000000292 0.000000076 -0.000000040 37 1 0.000000903 -0.000000123 0.000000038 38 1 0.000000939 -0.000000154 0.000000062 39 1 0.000000970 -0.000000298 0.000000122 40 1 -0.000000004 -0.000000391 0.000000172 41 1 -0.000000036 -0.000000252 0.000000122 42 1 -0.000000363 0.000000537 -0.000000238 43 1 0.000000021 0.000000591 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001016 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000018 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 77 DE= 4.00D-11 DEPred=-1.75D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00236 0.00537 0.00612 0.00890 Eigenvalues --- 0.01147 0.01394 0.01521 0.01591 0.01794 Eigenvalues --- 0.01826 0.01883 0.01996 0.02031 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02201 0.02211 Eigenvalues --- 0.02259 0.02324 0.02347 0.02449 0.02476 Eigenvalues --- 0.02498 0.03473 0.04632 0.05297 0.05544 Eigenvalues --- 0.05782 0.06300 0.06424 0.07301 0.07577 Eigenvalues --- 0.08164 0.08289 0.09359 0.12653 0.14083 Eigenvalues --- 0.15294 0.15583 0.15879 0.15913 0.15978 Eigenvalues --- 0.15997 0.16007 0.16022 0.16044 0.16138 Eigenvalues --- 0.16465 0.16645 0.19633 0.21728 0.22040 Eigenvalues --- 0.22959 0.23248 0.23278 0.23635 0.23677 Eigenvalues --- 0.24007 0.24554 0.24863 0.24923 0.24976 Eigenvalues --- 0.25139 0.25282 0.25886 0.26056 0.26189 Eigenvalues --- 0.27687 0.31841 0.33137 0.33958 0.34397 Eigenvalues --- 0.34597 0.34921 0.35075 0.35270 0.35301 Eigenvalues --- 0.35316 0.35412 0.35500 0.35536 0.35828 Eigenvalues --- 0.36050 0.36102 0.36703 0.37332 0.40244 Eigenvalues --- 0.40942 0.41120 0.41784 0.42288 0.42473 Eigenvalues --- 0.43269 0.43981 0.44937 0.45450 0.45623 Eigenvalues --- 0.45865 0.46189 0.46650 0.47114 0.48668 Eigenvalues --- 0.48763 0.51154 0.51918 0.52270 0.53122 Eigenvalues --- 0.53939 0.54279 0.54605 0.56049 0.57922 Eigenvalues --- 0.60418 0.67676 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.94822673D-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: 0.68409 0.31591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 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D58 0.08180 -0.00000 -0.00000 0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 -0.00000 0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D76 3.13335 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-0.00000 0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.015552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320776 7.767731 2 9 0 -0.083841 7.408603 1.301445 3 9 0 3.023847 10.139019 4.855567 4 8 0 2.705912 5.902439 5.080487 5 1 0 1.752990 5.744110 5.047657 6 7 0 4.790324 6.209157 1.518913 7 7 0 4.790076 8.214287 2.570610 8 7 0 4.681790 7.206335 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178036 15.967691 11 6 0 4.855796 7.563834 1.424000 12 6 0 4.670866 6.022907 2.818365 13 6 0 4.425361 7.483145 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089618 4.135557 16 6 0 1.313788 7.389155 3.191945 17 6 0 0.638654 8.094497 2.203732 18 6 0 0.638892 9.495169 2.177020 19 6 0 1.427195 10.145338 3.095517 20 6 0 2.153033 9.479385 4.039607 21 6 0 2.572272 7.821419 6.510674 22 6 0 2.210264 7.097098 7.635760 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306406 11.109503 26 6 0 1.215275 6.443647 12.212630 27 6 0 0.857634 6.921036 13.464297 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622541 9.153151 12.534082 30 6 0 0.980655 8.665575 11.286984 31 6 0 0.188209 8.776316 14.918944 32 1 0 4.962250 8.086595 0.483653 33 1 0 4.574556 5.079706 3.334968 34 1 0 1.295442 6.306364 3.159606 35 1 0 -0.023148 10.010625 1.482521 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460690 5.391831 12.104708 39 1 0 0.813024 6.251918 14.317350 40 1 0 0.390577 10.204664 12.668828 41 1 0 1.034822 9.330055 10.431264 42 1 0 4.729542 8.509721 5.044912 43 1 0 5.000975 6.799666 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254442 0.000000 5 H 2.787433 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024286 5.449543 4.138074 4.679070 7 N 6.491394 5.100488 3.470618 3.998482 4.632647 8 N 5.317805 5.237392 3.644848 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350051 14.772626 11.586177 11.713421 11.598235 11 C 7.237121 4.943595 4.665111 4.555450 5.105848 12 C 5.580274 5.179618 4.879062 2.998792 3.682590 13 C 4.263124 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097581 2.351114 3.640562 2.777575 2.518479 17 C 6.407892 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524892 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896625 4.846888 25 C 3.993159 9.902547 7.084263 6.353099 6.278000 26 C 4.687196 11.030540 8.429300 7.306325 7.219096 27 C 6.065417 12.208975 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105418 8.394262 8.303375 30 C 5.003750 10.120481 6.907156 7.009425 6.932580 31 C 8.190932 13.688715 10.543688 10.554299 10.444382 32 H 8.269701 5.156694 5.204180 5.567089 6.051175 33 H 5.038783 5.591033 5.505776 2.686179 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148654 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298023 7.699152 5.220276 5.094004 38 H 4.398593 11.097902 8.805072 7.151992 7.071882 39 H 6.757445 13.097941 10.465306 9.435295 9.331056 40 H 7.149425 11.715820 8.245330 9.025123 8.935041 41 H 4.950277 9.396648 5.974868 6.570534 6.508302 42 H 4.901819 6.196343 2.366402 3.300646 4.063062 43 H 3.913195 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080826 16 C 4.034567 3.626497 3.383942 5.632837 12.978986 17 C 4.610840 4.169323 4.327230 6.712188 13.826961 18 C 5.335294 4.362098 4.820890 6.961701 13.814766 19 C 5.412009 3.913241 4.400700 6.210334 12.999970 20 C 4.899346 3.272984 3.448522 5.075151 12.145068 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849857 1.338656 8.896439 23 C 8.476234 7.957145 6.838779 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277923 10.434698 9.440921 3.712324 4.831186 27 C 12.596230 11.653712 10.710027 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592703 29 C 12.139665 10.840691 10.125601 4.214261 3.511493 30 C 10.768602 9.523157 8.776192 2.830232 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862062 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251466 5.824783 7.895466 14.509353 36 H 6.190330 4.678732 4.164563 2.552755 9.713807 37 H 9.218658 8.870241 7.696729 3.344740 7.698451 38 H 11.127153 10.485709 9.398078 4.066485 5.633199 39 H 13.402265 12.556023 11.561404 5.818867 3.484594 40 H 12.634969 11.193355 10.589007 4.856650 3.491354 41 H 10.162372 8.782753 8.145464 2.467477 5.656102 42 H 4.210577 2.492611 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962570 3.643649 3.527632 2.561685 1.397339 17 C 4.321328 4.574713 4.660743 3.838275 2.404175 18 C 4.698869 5.359547 5.053451 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218514 5.641421 4.738768 5.883238 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050329 7.007732 6.153478 7.062421 26 C 11.441274 10.018501 8.097800 7.286557 8.287249 27 C 12.703040 11.343864 9.339610 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995011 10.981008 8.733583 7.926250 8.588411 30 C 10.654060 9.608271 7.394738 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404451 3.747405 2.778408 2.175329 35 H 5.458416 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681881 37 H 9.654527 7.955481 6.557264 5.689066 6.847425 38 H 11.415860 9.845794 8.110165 7.328406 8.435425 39 H 13.575846 12.131036 10.206418 9.435255 10.422353 40 H 12.383792 11.525606 9.208684 8.423845 8.950409 41 H 9.942343 9.061694 6.785485 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165858 5.524380 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612697 7.740268 8.114289 7.460823 6.338335 25 C 7.918076 8.963335 9.218849 8.503297 7.447997 26 C 9.070637 10.160504 10.505117 9.842214 8.768889 27 C 10.293125 11.323660 11.579146 10.873459 9.851294 28 C 10.502780 11.427560 11.517009 10.733072 9.795343 29 C 9.532314 10.384466 10.362721 9.524622 8.637416 30 C 8.201822 9.107610 9.154041 8.336020 7.386558 31 C 11.862278 12.741444 12.770140 11.966734 11.077672 32 H 4.597015 4.653195 4.852112 4.853542 4.740925 33 H 3.998328 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368907 8.601705 9.281322 8.861152 7.728436 38 H 9.135000 10.296090 10.773659 10.186387 9.068258 39 H 11.194583 12.254192 12.567283 11.893925 10.855605 40 H 9.929286 10.678604 10.518701 9.629454 8.837180 41 H 7.500177 8.329216 8.265384 7.391335 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930748 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729137 3.021944 2.507407 1.401804 27 C 7.218279 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104801 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489014 7.726912 9.826874 9.942857 11.273785 33 H 4.648789 5.306276 6.699934 7.282974 8.733571 34 H 3.892986 4.636607 6.310909 6.641694 8.012571 35 H 6.067220 7.165133 9.292819 9.037002 10.083753 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199333 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627129 3.408401 41 H 4.473340 3.765980 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081432 5.890114 7.081460 43 H 2.828947 3.538335 5.256492 5.446293 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663950 13.865459 12.852372 11.528239 33 H 9.589473 10.945744 11.504644 10.809028 9.434466 34 H 9.054421 10.332287 10.679867 9.820275 8.468722 35 H 11.375073 12.405011 12.283326 11.103566 9.947074 36 H 6.241203 7.311718 7.303598 6.217309 4.921502 37 H 2.892101 4.220926 5.258382 5.288545 4.298174 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245904 9.402214 9.547362 8.565578 7.282988 43 H 7.731367 8.995338 9.398640 8.628817 7.304439 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876006 3.505429 0.000000 35 H 13.494653 5.436342 6.991739 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331812 7.063752 10.222198 38 H 4.581907 12.432683 9.311387 8.993249 11.677581 39 H 2.669250 14.558616 11.667730 11.168301 13.399996 40 H 2.672855 13.185784 11.440797 10.317017 11.195637 41 H 4.600288 10.766887 8.997367 7.879572 9.036730 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240909 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547366 6.311435 4.962533 4.303520 0.000000 41 H 4.118553 4.774533 4.300161 4.962437 2.487305 42 H 2.700721 7.058683 8.381370 10.315759 8.934403 43 H 3.403371 6.086124 7.641336 9.793938 9.193238 41 42 43 41 H 0.000000 42 H 6.583062 0.000000 43 H 6.829277 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159150784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709488035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2420 2178. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2424 1996. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000000010 0.000000005 2 9 -0.000000475 -0.000000432 0.000000223 3 9 -0.000000682 0.000000208 -0.000000049 4 8 0.000000196 0.000000127 -0.000000054 5 1 0.000000180 -0.000000091 0.000000032 6 7 -0.000000219 0.000000566 -0.000000258 7 7 -0.000000534 0.000000537 -0.000000246 8 7 -0.000000244 0.000000533 -0.000000227 9 7 0.000000155 -0.000000028 0.000000001 10 7 0.000000522 -0.000000499 0.000000204 11 6 -0.000000504 0.000000566 -0.000000254 12 6 -0.000000056 0.000000535 -0.000000240 13 6 -0.000000187 0.000000458 -0.000000219 14 6 -0.000000066 0.000000207 -0.000000100 15 6 -0.000000375 -0.000000064 0.000000008 16 6 -0.000000304 -0.000000149 0.000000080 17 6 -0.000000527 -0.000000264 0.000000146 18 6 -0.000000813 -0.000000277 0.000000179 19 6 -0.000000924 -0.000000197 0.000000017 20 6 -0.000000692 0.000000010 -0.000000017 21 6 -0.000000079 0.000000081 -0.000000077 22 6 0.000000153 -0.000000003 0.000000041 23 6 0.000000665 -0.000000119 0.000000025 24 6 0.000000428 -0.000000136 0.000000040 25 6 0.000000445 -0.000000204 0.000000100 26 6 0.000000725 -0.000000219 0.000000086 27 6 0.000000748 -0.000000312 0.000000112 28 6 0.000000484 -0.000000360 0.000000162 29 6 0.000000206 -0.000000311 0.000000144 30 6 0.000000196 -0.000000252 0.000000091 31 6 0.000000489 -0.000000412 0.000000232 32 1 -0.000000700 0.000000591 -0.000000255 33 1 0.000000181 0.000000497 -0.000000228 34 1 -0.000000087 -0.000000159 0.000000077 35 1 -0.000000986 -0.000000445 0.000000232 36 1 -0.000000294 0.000000102 -0.000000032 37 1 0.000000899 -0.000000128 0.000000044 38 1 0.000000927 -0.000000159 0.000000059 39 1 0.000000957 -0.000000302 0.000000126 40 1 0.000000002 -0.000000366 0.000000177 41 1 -0.000000023 -0.000000235 0.000000105 42 1 -0.000000361 0.000000531 -0.000000233 43 1 0.000000035 0.000000581 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000986 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000015 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 78 DE= -1.55D-11 DEPred=-3.02D-12 R= 5.13D+00 Trust test= 5.13D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00063 0.00267 0.00536 0.00609 0.00876 Eigenvalues --- 0.01145 0.01394 0.01519 0.01593 0.01794 Eigenvalues --- 0.01826 0.01882 0.01989 0.02027 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02202 0.02210 Eigenvalues --- 0.02252 0.02323 0.02350 0.02449 0.02477 Eigenvalues --- 0.02498 0.03471 0.04619 0.05300 0.05545 Eigenvalues --- 0.05767 0.06306 0.06422 0.07290 0.07577 Eigenvalues --- 0.08164 0.08298 0.09359 0.12647 0.14080 Eigenvalues --- 0.15238 0.15578 0.15880 0.15902 0.15978 Eigenvalues --- 0.15997 0.16008 0.16023 0.16043 0.16146 Eigenvalues --- 0.16481 0.16618 0.19627 0.21692 0.22038 Eigenvalues --- 0.22955 0.23227 0.23277 0.23635 0.23672 Eigenvalues --- 0.24011 0.24556 0.24873 0.24937 0.24973 Eigenvalues --- 0.25139 0.25276 0.25884 0.26039 0.26196 Eigenvalues --- 0.27689 0.31878 0.33153 0.33912 0.34405 Eigenvalues --- 0.34573 0.34927 0.35054 0.35270 0.35298 Eigenvalues --- 0.35316 0.35410 0.35509 0.35535 0.35829 Eigenvalues --- 0.36046 0.36089 0.36756 0.37297 0.40239 Eigenvalues --- 0.40933 0.41117 0.41789 0.42284 0.42473 Eigenvalues --- 0.43273 0.43990 0.44936 0.45446 0.45662 Eigenvalues --- 0.45855 0.46178 0.46646 0.47096 0.48678 Eigenvalues --- 0.48783 0.51195 0.51930 0.52282 0.53115 Eigenvalues --- 0.53936 0.54419 0.54668 0.56049 0.58022 Eigenvalues --- 0.60447 0.67569 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.80280040D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.28627393D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00005 -0.00005 -2.96715 D80 0.17260 -0.00000 0.00000 -0.00005 -0.00005 0.17255 D81 0.19367 -0.00000 0.00000 -0.00005 -0.00005 0.19361 D82 -2.94982 -0.00000 0.00000 -0.00005 -0.00005 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.020398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083848 7.408574 1.301456 3 9 0 3.023830 10.139021 4.855564 4 8 0 2.705932 5.902438 5.080489 5 1 0 1.753012 5.744101 5.047657 6 7 0 4.790333 6.209172 1.518910 7 7 0 4.790069 8.214303 2.570606 8 7 0 4.681795 7.206351 3.464337 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112503 9.178045 15.967687 11 6 0 4.855792 7.563850 1.423996 12 6 0 4.670881 6.022922 2.818362 13 6 0 4.425366 7.483160 4.851299 14 6 0 2.925407 7.294827 5.180926 15 6 0 2.069766 8.089610 4.135560 16 6 0 1.313788 7.389141 3.191951 17 6 0 0.638644 8.094476 2.203740 18 6 0 0.638870 9.495148 2.177027 19 6 0 1.427170 10.145324 3.095521 20 6 0 2.153018 9.479379 4.039608 21 6 0 2.572277 7.821418 6.510675 22 6 0 2.210271 7.097096 7.635761 23 6 0 1.754874 5.480947 9.399412 24 6 0 1.646972 6.822427 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215213 6.443636 12.212619 27 6 0 0.857573 6.921028 13.464284 28 6 0 0.557677 8.280375 13.629492 29 6 0 0.622600 9.153164 12.534090 30 6 0 0.980712 8.665585 11.286993 31 6 0 0.188211 8.776323 14.918941 32 1 0 4.962238 8.086611 0.483648 33 1 0 4.574581 5.079720 3.334967 34 1 0 1.295452 6.306349 3.159612 35 1 0 -0.023179 10.010597 1.482531 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578065 4.605296 10.009649 38 1 0 1.460576 5.391809 12.104689 39 1 0 0.812916 6.251902 14.317328 40 1 0 0.390683 10.204686 12.668844 41 1 0 1.034924 9.330072 10.431282 42 1 0 4.729539 8.509738 5.044907 43 1 0 5.000988 6.799686 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165623 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024290 5.449542 4.138074 4.679066 7 N 6.491399 5.100490 3.470616 3.998482 4.632644 8 N 5.317811 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350054 14.772616 11.586170 11.713422 11.598240 11 C 7.237125 4.943599 4.665110 4.555450 5.105844 12 C 5.580280 5.179621 4.879062 2.998793 3.682588 13 C 4.263132 5.739334 3.002986 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518475 17 C 6.407882 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060672 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524877 6.629816 4.442438 4.359705 24 C 2.562703 8.665300 6.088161 4.896625 4.846889 25 C 3.993160 9.902535 7.084262 6.353100 6.278003 26 C 4.687197 11.030509 8.429307 7.306327 7.219090 27 C 6.065418 12.208946 9.442362 8.645344 8.545559 28 C 6.766602 12.375462 9.301520 9.129897 9.028256 29 C 6.313871 11.389238 8.105404 8.394263 8.303386 30 C 5.003752 10.120490 6.907143 7.009426 6.932592 31 C 8.190934 13.688705 10.543682 10.554301 10.444387 32 H 8.269704 5.156698 5.204178 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148643 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298008 7.699152 5.220276 5.094001 38 H 4.398594 11.097858 8.805090 7.151996 7.071869 39 H 6.757446 13.097901 10.465315 9.435297 9.331048 40 H 7.149427 11.715841 8.245308 9.025123 8.935058 41 H 4.950279 9.396676 5.974844 6.570534 6.508322 42 H 4.901827 6.196344 2.366402 3.300646 4.063061 43 H 3.913207 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298454 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343650 13 C 3.586232 2.422630 1.437373 4.685478 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363521 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383943 5.632832 12.978980 17 C 4.610843 4.169325 4.327232 6.712181 13.826951 18 C 5.335297 4.362101 4.820892 6.961694 13.814754 19 C 5.412011 3.913243 4.400701 6.210328 12.999957 20 C 4.899347 3.272984 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957150 6.838786 2.308627 7.765171 24 C 8.852589 7.979646 7.010183 1.343711 6.858039 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277937 10.434714 9.440940 3.712328 4.831186 27 C 12.596241 11.653725 10.710043 4.854143 3.507450 28 C 12.995055 11.841303 11.022352 5.056573 2.592703 29 C 12.139657 10.840677 10.125589 4.214257 3.511493 30 C 10.768594 9.523143 8.776179 2.830226 4.833904 31 C 14.398980 13.189933 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517126 5.827883 13.201355 35 H 6.133681 5.251469 5.824785 7.895457 14.509338 36 H 6.190329 4.678730 4.164561 2.552755 9.713803 37 H 9.218662 8.870246 7.696735 3.344740 7.698459 38 H 11.127178 10.485740 9.398111 4.066493 5.633198 39 H 13.402283 12.556044 11.561428 5.818870 3.484595 40 H 12.634954 11.193329 10.588984 4.856643 3.491355 41 H 10.162356 8.782726 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966583 43 H 4.011318 3.242777 2.081802 4.627144 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578955 2.564514 3.640911 23 C 8.806897 7.218521 5.641428 4.738769 5.883232 24 C 8.974042 7.624609 5.689304 4.788991 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441288 10.018517 8.097822 7.286562 8.287242 27 C 12.703051 11.343877 9.339628 8.545740 9.479457 28 C 12.959989 11.785375 9.625551 8.829253 9.615485 29 C 11.995000 10.981000 8.733569 7.926245 8.588408 30 C 10.654049 9.608263 7.394723 6.553234 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557271 5.689066 6.847419 38 H 11.415886 9.845823 8.110204 7.328418 8.435418 39 H 13.575863 12.131057 10.206444 9.435261 10.422344 40 H 12.383772 11.525590 9.208658 8.423836 8.950408 41 H 9.942321 9.061675 6.785454 5.939897 6.499674 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542732 5.742093 6.165852 5.524375 4.314031 23 C 6.509096 7.736549 8.337992 7.848749 6.698767 24 C 6.612689 7.740258 8.114279 7.460815 6.338331 25 C 7.918068 8.963325 9.218837 8.503288 7.447992 26 C 9.070619 10.160480 10.505093 9.842200 8.768883 27 C 10.293108 11.323637 11.579123 10.873444 9.851287 28 C 10.502774 11.427551 11.516996 10.733061 9.795335 29 C 9.532318 10.384470 10.362720 9.524616 8.637408 30 C 8.201826 9.107616 9.154043 8.336017 7.386552 31 C 11.862271 12.741434 12.770128 11.966723 11.077664 32 H 4.597017 4.653197 4.852116 4.853544 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368896 8.601692 9.281309 8.861143 7.728431 38 H 9.134976 10.296056 10.773628 10.186371 9.068255 39 H 11.194561 12.254161 12.567253 11.893907 10.855598 40 H 9.929296 10.678617 10.518710 9.629452 8.837172 41 H 7.500192 8.329236 8.265399 7.391338 6.490448 42 H 4.044321 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544523 4.959177 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489013 7.726913 9.826878 9.942859 11.273787 33 H 4.648790 5.306280 6.699942 7.282980 8.733577 34 H 3.892986 4.636603 6.310900 6.641688 8.012565 35 H 6.067217 7.165126 9.292804 9.036989 10.083738 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199345 4.841629 2.722698 2.742883 2.165586 39 H 8.154911 6.878248 5.066316 4.656419 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408401 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890121 7.081464 43 H 2.828948 3.538341 5.256504 5.446303 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422090 13.663959 13.865458 12.852360 11.528228 33 H 9.589490 10.945759 11.504649 10.809023 9.434461 34 H 9.054403 10.332272 10.679863 9.820282 8.468730 35 H 11.375043 12.404982 12.283311 11.103566 9.947077 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245929 9.402235 9.547362 8.565559 7.282968 43 H 7.731398 8.995364 9.398645 8.628802 7.304422 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494637 5.436347 6.991742 4.274674 0.000000 36 H 8.619621 6.649201 5.427860 4.527122 5.885844 37 H 6.590167 10.691907 7.331819 7.063743 10.222182 38 H 4.581906 12.432707 9.311416 8.993223 11.677542 39 H 2.669250 14.558632 11.667751 11.168278 13.399958 40 H 2.672855 13.185763 11.440784 10.317031 11.195649 41 H 4.600288 10.766866 8.997352 7.879591 9.036749 42 H 10.871580 4.586750 3.835744 4.494687 6.126290 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589305 2.240893 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547349 6.311447 4.962533 4.303520 0.000000 41 H 4.118532 4.774545 4.300161 4.962436 2.487304 42 H 2.700718 7.058691 8.381415 10.315791 8.934367 43 H 3.403369 6.086136 7.641390 9.793976 9.193207 41 42 43 41 H 0.000000 42 H 6.583020 0.000000 43 H 6.829239 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159764680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710102238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000047 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3362 2664. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 0.000000027 -0.000000052 2 9 -0.000000498 -0.000000449 0.000000192 3 9 -0.000000738 0.000000164 -0.000000096 4 8 0.000000209 0.000000137 -0.000000069 5 1 0.000000177 -0.000000075 0.000000043 6 7 -0.000000221 0.000000547 -0.000000247 7 7 -0.000000541 0.000000565 -0.000000228 8 7 -0.000000227 0.000000529 -0.000000258 9 7 0.000000159 -0.000000092 0.000000046 10 7 0.000000519 -0.000000500 0.000000214 11 6 -0.000000503 0.000000565 -0.000000232 12 6 -0.000000074 0.000000523 -0.000000221 13 6 -0.000000154 0.000000481 -0.000000210 14 6 -0.000000146 0.000000096 -0.000000035 15 6 -0.000000352 0.000000043 -0.000000010 16 6 -0.000000311 -0.000000174 0.000000064 17 6 -0.000000537 -0.000000287 0.000000166 18 6 -0.000000841 -0.000000344 0.000000132 19 6 -0.000000849 -0.000000104 0.000000117 20 6 -0.000000621 -0.000000002 0.000000025 21 6 -0.000000090 0.000000075 0.000000018 22 6 0.000000200 0.000000023 -0.000000044 23 6 0.000000663 -0.000000088 0.000000039 24 6 0.000000421 -0.000000068 0.000000025 25 6 0.000000448 -0.000000179 0.000000075 26 6 0.000000734 -0.000000200 0.000000111 27 6 0.000000744 -0.000000233 0.000000127 28 6 0.000000492 -0.000000354 0.000000132 29 6 0.000000194 -0.000000371 0.000000177 30 6 0.000000162 -0.000000258 0.000000126 31 6 0.000000510 -0.000000438 0.000000151 32 1 -0.000000699 0.000000596 -0.000000266 33 1 0.000000181 0.000000501 -0.000000237 34 1 -0.000000085 -0.000000170 0.000000079 35 1 -0.000001010 -0.000000416 0.000000192 36 1 -0.000000293 0.000000069 -0.000000041 37 1 0.000000889 -0.000000148 0.000000065 38 1 0.000000957 -0.000000175 0.000000050 39 1 0.000000972 -0.000000298 0.000000118 40 1 -0.000000004 -0.000000395 0.000000169 41 1 -0.000000034 -0.000000247 0.000000108 42 1 -0.000000362 0.000000542 -0.000000238 43 1 0.000000023 0.000000583 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001010 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000019 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 DE= -4.32D-11 DEPred=-4.02D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00063 0.00241 0.00536 0.00610 0.00882 Eigenvalues --- 0.01142 0.01393 0.01522 0.01592 0.01794 Eigenvalues --- 0.01827 0.01882 0.01995 0.02030 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02153 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02202 0.02211 Eigenvalues --- 0.02259 0.02324 0.02348 0.02449 0.02476 Eigenvalues --- 0.02498 0.03475 0.04632 0.05298 0.05544 Eigenvalues --- 0.05785 0.06304 0.06426 0.07302 0.07566 Eigenvalues --- 0.08164 0.08295 0.09359 0.12647 0.14077 Eigenvalues --- 0.15239 0.15585 0.15881 0.15910 0.15978 Eigenvalues --- 0.15997 0.16008 0.16023 0.16044 0.16142 Eigenvalues --- 0.16469 0.16635 0.19612 0.21706 0.22040 Eigenvalues --- 0.22953 0.23241 0.23280 0.23637 0.23677 Eigenvalues --- 0.24011 0.24554 0.24871 0.24927 0.24974 Eigenvalues --- 0.25143 0.25282 0.25886 0.26053 0.26205 Eigenvalues --- 0.27694 0.31858 0.33138 0.33965 0.34401 Eigenvalues --- 0.34601 0.34925 0.35069 0.35269 0.35301 Eigenvalues --- 0.35317 0.35411 0.35505 0.35534 0.35832 Eigenvalues --- 0.36053 0.36105 0.36729 0.37328 0.40266 Eigenvalues --- 0.40930 0.41118 0.41785 0.42283 0.42471 Eigenvalues --- 0.43313 0.43981 0.44937 0.45445 0.45653 Eigenvalues --- 0.45856 0.46181 0.46652 0.47124 0.48687 Eigenvalues --- 0.48786 0.51179 0.51929 0.52271 0.53119 Eigenvalues --- 0.53938 0.54283 0.54606 0.56047 0.57906 Eigenvalues --- 0.60422 0.67650 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.59563826D-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: 0.32716 0.67284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 -0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 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0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 0.00000 -0.00000 0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 -0.00000 0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 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-0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 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 0.000023 0.000004 NO Predicted change in Energy=-9.002890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083845 7.408593 1.301451 3 9 0 3.023843 10.139020 4.855566 4 8 0 2.705920 5.902439 5.080488 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790326 6.209163 1.518911 7 7 0 4.790073 8.214292 2.570608 8 7 0 4.681792 7.206341 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178040 15.967689 11 6 0 4.855794 7.563840 1.423998 12 6 0 4.670872 6.022912 2.818363 13 6 0 4.425364 7.483150 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389150 3.191949 17 6 0 0.638650 8.094490 2.203737 18 6 0 0.638884 9.495162 2.177024 19 6 0 1.427186 10.145333 3.095519 20 6 0 2.153028 9.479383 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215253 6.443644 12.212626 27 6 0 0.857613 6.921033 13.464292 28 6 0 0.557676 8.280373 13.629493 29 6 0 0.622560 9.153155 12.534084 30 6 0 0.980674 8.665579 11.286987 31 6 0 0.188209 8.776319 14.918942 32 1 0 4.962244 8.086601 0.483650 33 1 0 4.574565 5.079711 3.334966 34 1 0 1.295445 6.306359 3.159609 35 1 0 -0.023160 10.010616 1.482527 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460651 5.391824 12.104702 39 1 0 0.812987 6.251913 14.317342 40 1 0 0.390613 10.204672 12.668833 41 1 0 1.034857 9.330061 10.431270 42 1 0 4.729542 8.509727 5.044910 43 1 0 5.000981 6.799672 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491396 5.100490 3.470616 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350052 14.772619 11.586175 11.713421 11.598237 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580277 5.179620 4.879062 2.998793 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665305 6.088161 4.896625 4.846888 25 C 3.993159 9.902540 7.084263 6.353099 6.278001 26 C 4.687197 11.030527 8.429302 7.306326 7.219093 27 C 6.065418 12.208962 9.442360 8.645343 8.545561 28 C 6.766601 12.375466 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105414 8.394263 8.303379 30 C 5.003751 10.120481 6.907151 7.009426 6.932584 31 C 8.190933 13.688709 10.543686 10.554300 10.444384 32 H 8.269703 5.156696 5.204178 5.567089 6.051173 33 H 5.038787 5.591035 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417099 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398593 11.097885 8.805078 7.151993 7.071878 39 H 6.757445 13.097925 10.465309 9.435296 9.331053 40 H 7.149425 11.715824 8.245323 9.025123 8.935047 41 H 4.950277 9.396655 5.974860 6.570534 6.508308 42 H 4.901823 6.196344 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626498 3.383943 5.632834 12.978982 17 C 4.610842 4.169324 4.327231 6.712185 13.826955 18 C 5.335296 4.362099 4.820891 6.961697 13.814759 19 C 5.412009 3.913242 4.400701 6.210331 12.999964 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765168 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277929 10.434704 9.440929 3.712326 4.831186 27 C 12.596235 11.653717 10.710033 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139663 10.840686 10.125598 4.214260 3.511493 30 C 10.768600 9.523153 8.776188 2.830230 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201355 35 H 6.133679 5.251468 5.824784 7.895461 14.509345 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870244 7.696732 3.344740 7.698454 38 H 11.127163 10.485720 9.398090 4.066488 5.633198 39 H 13.402272 12.556031 11.561413 5.818868 3.484594 40 H 12.634964 11.193346 10.589000 4.856647 3.491354 41 H 10.162367 8.782744 8.145456 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441279 10.018508 8.097809 7.286559 8.287246 27 C 12.703044 11.343869 9.339617 8.545738 9.479461 28 C 12.959990 11.785374 9.625551 8.829254 9.615488 29 C 11.995007 10.981006 8.733579 7.926248 8.588409 30 C 10.654057 9.608269 7.394734 6.553237 7.256775 31 C 14.330735 13.194678 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930565 2.194421 2.681881 37 H 9.654530 7.955485 6.557267 5.689066 6.847422 38 H 11.415870 9.845805 8.110179 7.328410 8.435422 39 H 13.575852 12.131044 10.206428 9.435257 10.422350 40 H 12.383785 11.525601 9.208676 8.423842 8.950408 41 H 9.942336 9.061688 6.785475 5.939904 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542735 5.742095 6.165855 5.524378 4.314033 23 C 6.509100 7.736555 8.337998 7.848753 6.698769 24 C 6.612693 7.740263 8.114284 7.460819 6.338333 25 C 7.918072 8.963330 9.218843 8.503293 7.447994 26 C 9.070629 10.160494 10.505107 9.842208 8.768886 27 C 10.293118 11.323650 11.579136 10.873453 9.851291 28 C 10.502776 11.427555 11.517002 10.733067 9.795339 29 C 9.532314 10.384465 10.362718 9.524618 8.637412 30 C 8.201822 9.107610 9.154040 8.336017 7.386555 31 C 11.862274 12.741438 12.770134 11.966729 11.077668 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368902 8.601698 9.281316 8.861148 7.728434 38 H 9.134990 10.296077 10.773647 10.186380 9.068256 39 H 11.194574 12.254180 12.567271 11.893917 10.855602 40 H 9.929287 10.678606 10.518702 9.629451 8.837176 41 H 7.500180 8.329220 8.265387 7.391334 6.490451 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733574 34 H 3.892986 4.636605 6.310905 6.641691 8.012568 35 H 6.067218 7.165129 9.292812 9.036995 10.083745 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828948 3.538338 5.256498 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663953 13.865459 12.852368 11.528235 33 H 9.589481 10.945750 11.504647 10.809027 9.434465 34 H 9.054413 10.332281 10.679864 9.820276 8.468723 35 H 11.375060 12.404998 12.283318 11.103563 9.947072 36 H 6.241206 7.311720 7.303597 6.217306 4.921498 37 H 2.892100 4.220927 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245913 9.402222 9.547363 8.565573 7.282982 43 H 7.731379 8.995348 9.398643 8.628814 7.304435 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066839 4.876006 3.505431 0.000000 35 H 13.494644 5.436345 6.991740 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331816 7.063748 10.222190 38 H 4.581907 12.432692 9.311398 8.993239 11.677565 39 H 2.669250 14.558621 11.667738 11.168292 13.399980 40 H 2.672855 13.185777 11.440793 10.317020 11.195638 41 H 4.600288 10.766880 8.997363 7.879577 9.036734 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240904 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118546 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381386 10.315771 8.934391 43 H 3.403371 6.086131 7.641356 9.793953 9.193229 41 42 43 41 H 0.000000 42 H 6.583048 0.000000 43 H 6.829265 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159462850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709800214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000031 0.000018 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2839 1719. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 0.000000006 -0.000000004 2 9 -0.000000488 -0.000000447 0.000000203 3 9 -0.000000723 0.000000175 -0.000000078 4 8 0.000000173 0.000000107 -0.000000059 5 1 0.000000210 -0.000000071 0.000000033 6 7 -0.000000219 0.000000554 -0.000000240 7 7 -0.000000532 0.000000566 -0.000000244 8 7 -0.000000242 0.000000523 -0.000000232 9 7 0.000000146 -0.000000088 0.000000058 10 7 0.000000517 -0.000000491 0.000000223 11 6 -0.000000506 0.000000561 -0.000000251 12 6 -0.000000062 0.000000518 -0.000000249 13 6 -0.000000165 0.000000478 -0.000000210 14 6 -0.000000111 0.000000136 -0.000000069 15 6 -0.000000341 0.000000004 0.000000030 16 6 -0.000000313 -0.000000180 0.000000069 17 6 -0.000000555 -0.000000314 0.000000132 18 6 -0.000000840 -0.000000306 0.000000132 19 6 -0.000000860 -0.000000098 0.000000103 20 6 -0.000000635 0.000000015 0.000000016 21 6 -0.000000087 0.000000087 -0.000000023 22 6 0.000000171 0.000000005 -0.000000016 23 6 0.000000662 -0.000000067 0.000000035 24 6 0.000000419 -0.000000110 0.000000042 25 6 0.000000453 -0.000000196 0.000000070 26 6 0.000000730 -0.000000204 0.000000054 27 6 0.000000753 -0.000000324 0.000000112 28 6 0.000000488 -0.000000350 0.000000132 29 6 0.000000210 -0.000000318 0.000000114 30 6 0.000000195 -0.000000279 0.000000112 31 6 0.000000490 -0.000000416 0.000000228 32 1 -0.000000700 0.000000595 -0.000000259 33 1 0.000000181 0.000000507 -0.000000233 34 1 -0.000000086 -0.000000171 0.000000078 35 1 -0.000001009 -0.000000423 0.000000202 36 1 -0.000000293 0.000000090 -0.000000037 37 1 0.000000903 -0.000000116 0.000000035 38 1 0.000000931 -0.000000154 0.000000062 39 1 0.000000960 -0.000000302 0.000000131 40 1 -0.000000000 -0.000000377 0.000000180 41 1 -0.000000029 -0.000000244 0.000000119 42 1 -0.000000363 0.000000535 -0.000000236 43 1 0.000000027 0.000000584 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001009 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000009 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 80 DE= 2.68D-11 DEPred=-9.00D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00062 0.00264 0.00536 0.00610 0.00878 Eigenvalues --- 0.01144 0.01393 0.01519 0.01592 0.01794 Eigenvalues --- 0.01826 0.01880 0.01990 0.02027 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02210 Eigenvalues --- 0.02251 0.02323 0.02350 0.02449 0.02477 Eigenvalues --- 0.02498 0.03473 0.04620 0.05299 0.05545 Eigenvalues --- 0.05772 0.06309 0.06422 0.07296 0.07565 Eigenvalues --- 0.08164 0.08298 0.09359 0.12647 0.14073 Eigenvalues --- 0.15227 0.15578 0.15881 0.15901 0.15978 Eigenvalues --- 0.15997 0.16008 0.16024 0.16043 0.16145 Eigenvalues --- 0.16480 0.16624 0.19627 0.21695 0.22038 Eigenvalues --- 0.22957 0.23230 0.23278 0.23633 0.23673 Eigenvalues --- 0.24012 0.24558 0.24876 0.24938 0.24970 Eigenvalues --- 0.25141 0.25280 0.25884 0.26047 0.26205 Eigenvalues --- 0.27704 0.31882 0.33154 0.33914 0.34404 Eigenvalues --- 0.34578 0.34926 0.35057 0.35270 0.35298 Eigenvalues --- 0.35316 0.35411 0.35509 0.35535 0.35833 Eigenvalues --- 0.36049 0.36090 0.36741 0.37301 0.40244 Eigenvalues --- 0.40949 0.41123 0.41809 0.42275 0.42469 Eigenvalues --- 0.43287 0.43988 0.44938 0.45441 0.45671 Eigenvalues --- 0.45844 0.46184 0.46646 0.47110 0.48674 Eigenvalues --- 0.48792 0.51193 0.51931 0.52280 0.53116 Eigenvalues --- 0.53951 0.54392 0.54647 0.56047 0.58000 Eigenvalues --- 0.60439 0.67562 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.97385025D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.22437098D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 -0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 -0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00001 -0.00001 -2.96713 D80 0.17258 -0.00000 0.00000 -0.00001 -0.00001 0.17257 D81 0.19365 -0.00000 0.00000 -0.00001 -0.00001 0.19364 D82 -2.94984 -0.00000 0.00000 -0.00001 -0.00001 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.389052D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083846 7.408586 1.301452 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570608 8 7 0 4.681793 7.206345 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178041 15.967688 11 6 0 4.855793 7.563844 1.423998 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191949 17 6 0 0.638648 8.094485 2.203737 18 6 0 0.638879 9.495157 2.177025 19 6 0 1.427180 10.145330 3.095519 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215239 6.443641 12.212623 27 6 0 0.857599 6.921031 13.464289 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622575 9.153158 12.534087 30 6 0 0.980688 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962243 8.086605 0.483650 33 1 0 4.574571 5.079714 3.334967 34 1 0 1.295447 6.306355 3.159610 35 1 0 -0.023166 10.010609 1.482527 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460625 5.391818 12.104697 39 1 0 0.812962 6.251909 14.317337 40 1 0 0.390638 10.204677 12.668837 41 1 0 1.034881 9.330065 10.431274 42 1 0 4.729540 8.509731 5.044909 43 1 0 5.000983 6.799678 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586173 11.713422 11.598238 11 C 7.237123 4.943598 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879062 2.998793 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536468 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846888 25 C 3.993159 9.902539 7.084262 6.353099 6.278002 26 C 4.687197 11.030521 8.429304 7.306326 7.219092 27 C 6.065418 12.208957 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301522 9.129897 9.028254 29 C 6.313870 11.389233 8.105410 8.394263 8.303382 30 C 5.003751 10.120485 6.907148 7.009426 6.932587 31 C 8.190933 13.688709 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298013 7.699152 5.220276 5.094002 38 H 4.398594 11.097876 8.805082 7.151994 7.071874 39 H 6.757445 13.097917 10.465311 9.435296 9.331051 40 H 7.149426 11.715831 8.245318 9.025123 8.935051 41 H 4.950278 9.396663 5.974855 6.570534 6.508313 42 H 4.901824 6.196344 2.366401 3.300646 4.063061 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632834 12.978982 17 C 4.610843 4.169325 4.327231 6.712184 13.826955 18 C 5.335296 4.362100 4.820891 6.961696 13.814758 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830229 4.833904 31 C 14.398979 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862063 4.024868 3.517126 5.827884 13.201356 35 H 6.133680 5.251468 5.824785 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698456 38 H 11.127167 10.485727 9.398097 4.066489 5.633198 39 H 13.402275 12.556035 11.561418 5.818869 3.484595 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162363 8.782737 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643650 3.527632 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641426 4.738768 5.883234 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328737 9.050332 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703046 11.343872 9.339621 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995005 10.981003 8.733575 7.926247 8.588409 30 C 10.654054 9.608267 7.394730 6.553236 7.256776 31 C 14.330735 13.194678 10.999235 10.223307 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847421 38 H 11.415875 9.845811 8.110187 7.328412 8.435421 39 H 13.575856 12.131048 10.206433 9.435258 10.422348 40 H 12.383781 11.525597 9.208669 8.423840 8.950408 41 H 9.942331 9.061683 6.785468 5.939902 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509099 7.736553 8.337996 7.848752 6.698768 24 C 6.612692 7.740262 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218841 8.503292 7.447994 26 C 9.070626 10.160489 10.505102 9.842205 8.768885 27 C 10.293115 11.323646 11.579132 10.873450 9.851290 28 C 10.502776 11.427554 11.517001 10.733065 9.795338 29 C 9.532316 10.384467 10.362720 9.524618 8.637411 30 C 8.201824 9.107612 9.154042 8.336018 7.386554 31 C 11.862274 12.741437 12.770132 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368900 8.601696 9.281313 8.861146 7.728433 38 H 9.134985 10.296070 10.773640 10.186377 9.068256 39 H 11.194570 12.254174 12.567265 11.893914 10.855601 40 H 9.929291 10.678611 10.518705 9.629452 8.837175 41 H 7.500185 8.329227 8.265392 7.391336 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699939 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081463 43 H 2.828948 3.538339 5.256500 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589483 10.945753 11.504648 10.809025 9.434463 34 H 9.054410 10.332278 10.679864 9.820278 8.468726 35 H 11.375055 12.404993 12.283316 11.103565 9.947075 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402226 9.547362 8.565568 7.282977 43 H 7.731385 8.995353 9.398643 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494643 5.436345 6.991741 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885844 37 H 6.590164 10.691907 7.331817 7.063746 10.222187 38 H 4.581906 12.432697 9.311404 8.993234 11.677558 39 H 2.669250 14.558625 11.667742 11.168287 13.399973 40 H 2.672855 13.185772 11.440790 10.317025 11.195643 41 H 4.600288 10.766875 8.997359 7.879582 9.036740 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774540 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381396 10.315778 8.934383 43 H 3.403370 6.086132 7.641367 9.793960 9.193221 41 42 43 41 H 0.000000 42 H 6.583038 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159615616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709953042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2884 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2999 2883. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 0.000000020 0.000000022 2 9 -0.000000486 -0.000000439 0.000000209 3 9 -0.000000698 0.000000198 -0.000000064 4 8 0.000000195 0.000000134 -0.000000053 5 1 0.000000185 -0.000000085 0.000000033 6 7 -0.000000224 0.000000558 -0.000000252 7 7 -0.000000533 0.000000545 -0.000000233 8 7 -0.000000239 0.000000528 -0.000000236 9 7 0.000000148 -0.000000015 0.000000032 10 7 0.000000522 -0.000000504 0.000000200 11 6 -0.000000503 0.000000563 -0.000000249 12 6 -0.000000061 0.000000536 -0.000000232 13 6 -0.000000170 0.000000466 -0.000000218 14 6 -0.000000108 0.000000165 -0.000000081 15 6 -0.000000381 -0.000000023 -0.000000016 16 6 -0.000000296 -0.000000141 0.000000086 17 6 -0.000000523 -0.000000280 0.000000167 18 6 -0.000000835 -0.000000329 0.000000147 19 6 -0.000000892 -0.000000114 0.000000054 20 6 -0.000000665 -0.000000039 0.000000011 21 6 -0.000000076 0.000000085 -0.000000044 22 6 0.000000182 -0.000000029 -0.000000035 23 6 0.000000668 -0.000000111 0.000000009 24 6 0.000000428 -0.000000166 0.000000047 25 6 0.000000449 -0.000000203 0.000000094 26 6 0.000000723 -0.000000213 0.000000128 27 6 0.000000745 -0.000000243 0.000000116 28 6 0.000000486 -0.000000368 0.000000162 29 6 0.000000192 -0.000000355 0.000000196 30 6 0.000000174 -0.000000233 0.000000121 31 6 0.000000512 -0.000000438 0.000000150 32 1 -0.000000699 0.000000594 -0.000000260 33 1 0.000000181 0.000000500 -0.000000233 34 1 -0.000000086 -0.000000158 0.000000076 35 1 -0.000000996 -0.000000428 0.000000213 36 1 -0.000000293 0.000000091 -0.000000033 37 1 0.000000898 -0.000000120 0.000000042 38 1 0.000000941 -0.000000157 0.000000055 39 1 0.000000969 -0.000000292 0.000000109 40 1 -0.000000002 -0.000000384 0.000000167 41 1 -0.000000031 -0.000000235 0.000000095 42 1 -0.000000361 0.000000534 -0.000000234 43 1 0.000000030 0.000000583 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000012 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 81 Trust test= 0.00D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00063 0.00249 0.00536 0.00610 0.00882 Eigenvalues --- 0.01146 0.01393 0.01521 0.01592 0.01794 Eigenvalues --- 0.01827 0.01882 0.01991 0.02029 0.02062 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02211 Eigenvalues --- 0.02259 0.02324 0.02349 0.02449 0.02477 Eigenvalues --- 0.02498 0.03476 0.04631 0.05299 0.05545 Eigenvalues --- 0.05779 0.06302 0.06425 0.07298 0.07570 Eigenvalues --- 0.08164 0.08296 0.09360 0.12645 0.14067 Eigenvalues --- 0.15238 0.15582 0.15880 0.15908 0.15978 Eigenvalues --- 0.15997 0.16008 0.16024 0.16043 0.16145 Eigenvalues --- 0.16476 0.16638 0.19627 0.21705 0.22040 Eigenvalues --- 0.22956 0.23235 0.23280 0.23635 0.23677 Eigenvalues --- 0.24011 0.24554 0.24874 0.24928 0.24972 Eigenvalues --- 0.25147 0.25283 0.25886 0.26050 0.26205 Eigenvalues --- 0.27703 0.31859 0.33145 0.33969 0.34401 Eigenvalues --- 0.34609 0.34928 0.35055 0.35270 0.35298 Eigenvalues --- 0.35317 0.35409 0.35505 0.35534 0.35832 Eigenvalues --- 0.36054 0.36104 0.36733 0.37328 0.40250 Eigenvalues --- 0.40950 0.41128 0.41798 0.42273 0.42480 Eigenvalues --- 0.43282 0.43985 0.44941 0.45438 0.45657 Eigenvalues --- 0.45841 0.46183 0.46647 0.47126 0.48666 Eigenvalues --- 0.48802 0.51195 0.51933 0.52274 0.53115 Eigenvalues --- 0.53938 0.54257 0.54624 0.56044 0.57969 Eigenvalues --- 0.60413 0.67649 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.88556982D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.32540764D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 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0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00005 0.00005 -2.96708 D80 0.17257 0.00000 0.00000 0.00005 0.00005 0.17262 D81 0.19364 0.00000 0.00000 0.00005 0.00005 0.19369 D82 -2.94985 0.00000 0.00000 0.00005 0.00005 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.422388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190893 5.320776 7.767731 2 9 0 -0.083837 7.408613 1.301440 3 9 0 3.023853 10.139019 4.855569 4 8 0 2.705904 5.902440 5.080486 5 1 0 1.752982 5.744114 5.047656 6 7 0 4.790319 6.209152 1.518914 7 7 0 4.790079 8.214281 2.570612 8 7 0 4.681789 7.206330 3.464342 9 7 0 1.891360 7.702493 8.786326 10 7 0 -0.112508 9.178032 15.967692 11 6 0 4.855796 7.563829 1.424002 12 6 0 4.670861 6.022901 2.818366 13 6 0 4.425359 7.483140 4.851303 14 6 0 2.925396 7.294825 5.180925 15 6 0 2.069769 8.089620 4.135556 16 6 0 1.313788 7.389161 3.191943 17 6 0 0.638658 8.094505 2.203729 18 6 0 0.638901 9.495177 2.177016 19 6 0 1.427204 10.145343 3.095515 20 6 0 2.153038 9.479388 4.039606 21 6 0 2.572270 7.821419 6.510674 22 6 0 2.210262 7.097099 7.635760 23 6 0 1.754865 5.480950 9.399412 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215298 6.443651 12.212635 27 6 0 0.857657 6.921039 13.464302 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622519 9.153146 12.534079 30 6 0 0.980633 8.665572 11.286981 31 6 0 0.188209 8.776314 14.918945 32 1 0 4.962252 8.086590 0.483654 33 1 0 4.574547 5.079700 3.334969 34 1 0 1.295439 6.306369 3.159602 35 1 0 -0.023135 10.010635 1.482515 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578049 4.605301 10.009650 38 1 0 1.460732 5.391839 12.104715 39 1 0 0.813065 6.251924 14.317358 40 1 0 0.390538 10.204656 12.668822 41 1 0 1.034784 9.330049 10.431258 42 1 0 4.729543 8.509715 5.044913 43 1 0 5.000970 6.799659 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165639 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492059 4.578995 0.966543 0.000000 6 N 6.825975 5.024281 5.449543 4.138073 4.679069 7 N 6.491393 5.100486 3.470619 3.998482 4.632647 8 N 5.317803 5.237391 3.644850 2.866386 3.636326 9 N 2.607649 7.746695 4.761307 4.199633 4.222801 10 N 9.350051 14.772631 11.586179 11.713420 11.598235 11 C 7.237119 4.943591 4.665112 4.555450 5.105848 12 C 5.580272 5.179615 4.879063 2.998792 3.682590 13 C 4.263122 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407895 1.344088 4.111137 4.165860 3.854086 18 C 7.147754 2.375444 3.643785 5.060671 4.853063 19 C 6.759384 3.604392 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397034 2.669616 22 C 1.781323 6.744149 4.200557 2.863965 2.956004 23 C 1.696514 8.524897 6.629816 4.442438 4.359707 24 C 2.562702 8.665316 6.088161 4.896624 4.846888 25 C 3.993159 9.902552 7.084263 6.353098 6.278001 26 C 4.687196 11.030552 8.429297 7.306324 7.219099 27 C 6.065417 12.208987 9.442356 8.645341 8.545566 28 C 6.766599 12.375478 9.301526 9.129895 9.028251 29 C 6.313868 11.389228 8.105422 8.394262 8.303372 30 C 5.003749 10.120478 6.907160 7.009425 6.932577 31 C 8.190931 13.688721 10.543690 10.554299 10.444382 32 H 8.269699 5.156690 5.204180 5.567089 6.051174 33 H 5.038780 5.591030 5.505777 2.686179 3.366893 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148658 2.609021 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298029 7.699152 5.220277 5.094005 38 H 4.398593 11.097920 8.805066 7.151990 7.071888 39 H 6.757445 13.097957 10.465302 9.435295 9.331061 40 H 7.149424 11.715813 8.245337 9.025122 8.935036 41 H 4.950276 9.396638 5.974876 6.570533 6.508296 42 H 4.901817 6.196342 2.366403 3.300646 4.063062 43 H 3.913192 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670263 12.080829 16 C 4.034564 3.626495 3.383941 5.632840 12.978989 17 C 4.610836 4.169321 4.327229 6.712192 13.826965 18 C 5.335291 4.362096 4.820889 6.961705 13.814772 19 C 5.412007 3.913240 4.400700 6.210337 12.999975 20 C 4.899345 3.272983 3.448522 5.075153 12.145071 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476232 7.957143 6.838777 2.308628 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858037 25 C 10.272612 9.277845 8.369641 2.435455 5.388487 26 C 11.277918 10.434692 9.440915 3.712323 4.831186 27 C 12.596226 11.653707 10.710022 4.854140 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592703 29 C 12.139667 10.840696 10.125606 4.214263 3.511493 30 C 10.768604 9.523162 8.776196 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862058 4.024866 3.517124 5.827890 13.201361 35 H 6.133673 5.251464 5.824781 7.895471 14.509361 36 H 6.190330 4.678733 4.164563 2.552755 9.713808 37 H 9.218656 8.870240 7.696727 3.344740 7.698449 38 H 11.127144 10.485697 9.398065 4.066482 5.633199 39 H 13.402259 12.556015 11.561396 5.818865 3.484594 40 H 12.634974 11.193364 10.589015 4.856652 3.491354 41 H 10.162377 8.782763 8.145474 2.467481 5.656102 42 H 4.210577 2.492611 2.049219 4.764982 11.966587 43 H 4.011319 3.242777 2.081802 4.627136 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574711 4.660743 3.838275 2.404175 18 C 4.698866 5.359545 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377105 3.836530 2.391772 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578951 2.564513 3.640916 23 C 8.806891 7.218512 5.641418 4.738768 5.883240 24 C 8.974037 7.624602 5.689295 4.788989 5.792470 25 C 10.328735 9.050328 7.007730 6.153478 7.062423 26 C 11.441269 10.018495 8.097792 7.286555 8.287252 27 C 12.703036 11.343858 9.339604 8.545735 9.479468 28 C 12.959989 11.785371 9.625549 8.829254 9.615493 29 C 11.995015 10.981010 8.733588 7.926252 8.588412 30 C 10.654064 9.608274 7.394743 6.553241 7.256778 31 C 14.330736 13.194676 10.999234 10.223309 10.967831 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155678 3.404448 3.747405 2.778408 2.175329 35 H 5.458412 6.302390 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681882 37 H 9.654526 7.955479 6.557262 5.689066 6.847427 38 H 11.415850 9.845784 8.110151 7.328401 8.435429 39 H 13.575839 12.131029 10.206408 9.435253 10.422357 40 H 12.383799 11.525612 9.208693 8.423849 8.950410 41 H 9.942350 9.061700 6.785497 5.939911 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005128 22 C 4.542739 5.742101 6.165861 5.524383 4.314035 23 C 6.509109 7.736566 8.338009 7.848761 6.698774 24 C 6.612700 7.740273 8.114294 7.460826 6.338337 25 C 7.918079 8.963340 9.218854 8.503301 7.447999 26 C 9.070644 10.160514 10.505127 9.842221 8.768891 27 C 10.293131 11.323670 11.579156 10.873466 9.851297 28 C 10.502783 11.427565 11.517015 10.733077 9.795345 29 C 9.532314 10.384466 10.362722 9.524624 8.637418 30 C 8.201821 9.107609 9.154042 8.336022 7.386560 31 C 11.862281 12.741448 12.770146 11.966739 11.077675 32 H 4.597012 4.653191 4.852108 4.853540 4.740924 33 H 3.998326 5.085270 6.027155 5.968572 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368911 8.601710 9.281327 8.861156 7.728438 38 H 9.135010 10.296103 10.773671 10.186393 9.068259 39 H 11.194592 12.254205 12.567295 11.893933 10.855608 40 H 9.929283 10.678600 10.518699 9.629455 8.837182 41 H 7.500172 8.329209 8.265379 7.391334 6.490455 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544528 4.959170 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726912 9.826873 9.942855 11.273784 33 H 4.648789 5.306275 6.699932 7.282972 8.733569 34 H 3.892987 4.636609 6.310913 6.641697 8.012574 35 H 6.067221 7.165137 9.292825 9.037008 10.083759 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199329 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954320 6.188701 5.904560 4.627130 3.408401 41 H 4.473344 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081430 5.890112 7.081458 43 H 2.828946 3.538333 5.256487 5.446289 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422073 13.663946 13.865459 12.852376 11.528243 33 H 9.589467 10.945739 11.504643 10.809030 9.434468 34 H 9.054428 10.332294 10.679870 9.820274 8.468720 35 H 11.375085 12.405023 12.283333 11.103568 9.947075 36 H 6.241201 7.311717 7.303598 6.217313 4.921506 37 H 2.892103 4.220926 5.258380 5.288541 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245894 9.402207 9.547361 8.565585 7.282995 43 H 7.731355 8.995328 9.398638 8.628823 7.304445 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066844 4.876003 3.505427 0.000000 35 H 13.494661 5.436337 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691904 7.331810 7.063757 10.222204 38 H 4.581907 12.432674 9.311377 8.993260 11.677597 39 H 2.669250 14.558609 11.667722 11.168310 13.400012 40 H 2.672855 13.185791 11.440801 10.317013 11.195635 41 H 4.600288 10.766895 8.997372 7.879565 9.036724 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777100 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589284 2.240915 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547372 6.311430 4.962533 4.303520 0.000000 41 H 4.118561 4.774529 4.300161 4.962437 2.487305 42 H 2.700721 7.058681 8.381353 10.315748 8.934415 43 H 3.403372 6.086121 7.641316 9.793924 9.193249 41 42 43 41 H 0.000000 42 H 6.583077 0.000000 43 H 6.829291 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159096022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709433113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000044 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2891. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2048 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2289 372. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000000032 -0.000000012 2 9 -0.000000470 -0.000000436 0.000000214 3 9 -0.000000736 0.000000156 -0.000000085 4 8 0.000000132 0.000000053 -0.000000083 5 1 0.000000244 -0.000000071 0.000000041 6 7 -0.000000197 0.000000557 -0.000000258 7 7 -0.000000526 0.000000539 -0.000000268 8 7 -0.000000288 0.000000497 -0.000000233 9 7 0.000000168 -0.000000074 -0.000000012 10 7 0.000000513 -0.000000484 0.000000237 11 6 -0.000000511 0.000000609 -0.000000278 12 6 -0.000000048 0.000000526 -0.000000217 13 6 -0.000000172 0.000000437 -0.000000186 14 6 -0.000000040 0.000000271 -0.000000100 15 6 -0.000000333 -0.000000076 0.000000088 16 6 -0.000000320 -0.000000139 0.000000053 17 6 -0.000000564 -0.000000376 0.000000117 18 6 -0.000000816 -0.000000221 0.000000162 19 6 -0.000000851 -0.000000184 0.000000099 20 6 -0.000000651 0.000000090 -0.000000002 21 6 -0.000000124 0.000000089 -0.000000073 22 6 0.000000141 0.000000051 0.000000049 23 6 0.000000666 -0.000000034 0.000000027 24 6 0.000000406 -0.000000137 0.000000110 25 6 0.000000450 -0.000000189 0.000000055 26 6 0.000000744 -0.000000212 0.000000018 27 6 0.000000742 -0.000000333 0.000000132 28 6 0.000000488 -0.000000348 0.000000131 29 6 0.000000216 -0.000000292 0.000000101 30 6 0.000000199 -0.000000291 0.000000100 31 6 0.000000485 -0.000000415 0.000000243 32 1 -0.000000700 0.000000593 -0.000000263 33 1 0.000000169 0.000000516 -0.000000219 34 1 -0.000000089 -0.000000177 0.000000086 35 1 -0.000001017 -0.000000438 0.000000215 36 1 -0.000000295 0.000000090 -0.000000036 37 1 0.000000902 -0.000000141 0.000000048 38 1 0.000000922 -0.000000164 0.000000061 39 1 0.000000958 -0.000000308 0.000000134 40 1 0.000000003 -0.000000376 0.000000179 41 1 -0.000000024 -0.000000245 0.000000123 42 1 -0.000000355 0.000000524 -0.000000242 43 1 0.000000028 0.000000593 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001017 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 82 DE= 1.14D-11 DEPred=-3.42D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00064 0.00258 0.00536 0.00609 0.00879 Eigenvalues --- 0.01144 0.01394 0.01520 0.01592 0.01794 Eigenvalues --- 0.01827 0.01881 0.01990 0.02028 0.02062 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02201 0.02210 Eigenvalues --- 0.02257 0.02323 0.02350 0.02449 0.02478 Eigenvalues --- 0.02498 0.03475 0.04623 0.05299 0.05545 Eigenvalues --- 0.05770 0.06310 0.06422 0.07291 0.07572 Eigenvalues --- 0.08164 0.08294 0.09360 0.12647 0.14066 Eigenvalues --- 0.15227 0.15576 0.15877 0.15903 0.15978 Eigenvalues --- 0.15997 0.16008 0.16024 0.16043 0.16146 Eigenvalues --- 0.16484 0.16629 0.19633 0.21690 0.22037 Eigenvalues --- 0.22954 0.23220 0.23278 0.23634 0.23675 Eigenvalues --- 0.24012 0.24557 0.24878 0.24936 0.24967 Eigenvalues --- 0.25145 0.25285 0.25885 0.26047 0.26201 Eigenvalues --- 0.27710 0.31877 0.33157 0.33925 0.34405 Eigenvalues --- 0.34588 0.34927 0.35057 0.35270 0.35298 Eigenvalues --- 0.35316 0.35412 0.35509 0.35535 0.35830 Eigenvalues --- 0.36050 0.36091 0.36734 0.37299 0.40242 Eigenvalues --- 0.40953 0.41131 0.41817 0.42269 0.42477 Eigenvalues --- 0.43315 0.43993 0.44941 0.45432 0.45658 Eigenvalues --- 0.45832 0.46183 0.46643 0.47111 0.48658 Eigenvalues --- 0.48802 0.51182 0.51938 0.52280 0.53114 Eigenvalues --- 0.53949 0.54394 0.54646 0.56044 0.58003 Eigenvalues --- 0.60415 0.67577 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.12094028D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.40101030D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00006 -0.00006 -2.96714 D80 0.17262 -0.00000 0.00000 -0.00006 -0.00006 0.17256 D81 0.19369 -0.00000 0.00000 -0.00006 -0.00006 0.19363 D82 -2.94980 -0.00000 0.00000 -0.00006 -0.00006 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.254549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320775 7.767732 2 9 0 -0.083846 7.408581 1.301453 3 9 0 3.023834 10.139021 4.855565 4 8 0 2.705926 5.902439 5.080488 5 1 0 1.753006 5.744103 5.047657 6 7 0 4.790331 6.209168 1.518911 7 7 0 4.790071 8.214299 2.570607 8 7 0 4.681793 7.206347 3.464339 9 7 0 1.891362 7.702490 8.786325 10 7 0 -0.112504 9.178043 15.967688 11 6 0 4.855794 7.563846 1.423998 12 6 0 4.670877 6.022918 2.818363 13 6 0 4.425365 7.483156 4.851300 14 6 0 2.925404 7.294827 5.180926 15 6 0 2.069766 8.089612 4.135559 16 6 0 1.313788 7.389144 3.191950 17 6 0 0.638647 8.094481 2.203738 18 6 0 0.638875 9.495153 2.177025 19 6 0 1.427176 10.145328 3.095519 20 6 0 2.153021 9.479380 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754873 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215228 6.443639 12.212622 27 6 0 0.857588 6.921029 13.464287 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622585 9.153160 12.534088 30 6 0 0.980698 8.665583 11.286991 31 6 0 0.188211 8.776321 14.918942 32 1 0 4.962242 8.086607 0.483649 33 1 0 4.574575 5.079716 3.334968 34 1 0 1.295449 6.306353 3.159610 35 1 0 -0.023171 10.010604 1.482528 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578064 4.605297 10.009650 38 1 0 1.460604 5.391814 12.104694 39 1 0 0.812943 6.251906 14.317334 40 1 0 0.390657 10.204681 12.668840 41 1 0 1.034899 9.330067 10.431277 42 1 0 4.729539 8.509734 5.044909 43 1 0 5.000984 6.799681 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825980 5.024289 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586172 11.713422 11.598239 11 C 7.237123 4.943598 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879062 2.998793 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948595 15 C 4.568788 3.624087 2.372494 2.466033 2.536468 16 C 5.097576 2.351114 3.640562 2.777575 2.518476 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665303 6.088161 4.896625 4.846889 25 C 3.993160 9.902538 7.084262 6.353099 6.278002 26 C 4.687197 11.030517 8.429305 7.306326 7.219091 27 C 6.065418 12.208954 9.442361 8.645343 8.545560 28 C 6.766602 12.375465 9.301521 9.129897 9.028254 29 C 6.313871 11.389236 8.105408 8.394263 8.303383 30 C 5.003752 10.120488 6.907146 7.009426 6.932589 31 C 8.190934 13.688709 10.543684 10.554300 10.444386 32 H 8.269703 5.156697 5.204179 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298013 7.699151 5.220276 5.094002 38 H 4.398594 11.097869 8.805085 7.151995 7.071872 39 H 6.757446 13.097911 10.465313 9.435297 9.331049 40 H 7.149426 11.715836 8.245314 9.025123 8.935053 41 H 4.950278 9.396670 5.974850 6.570534 6.508317 42 H 4.901824 6.196344 2.366402 3.300646 4.063061 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670259 12.080823 16 C 4.034570 3.626498 3.383943 5.632833 12.978982 17 C 4.610843 4.169325 4.327232 6.712183 13.826954 18 C 5.335297 4.362100 4.820892 6.961696 13.814757 19 C 5.412011 3.913243 4.400701 6.210329 12.999961 20 C 4.899347 3.272984 3.448522 5.075148 12.145062 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765170 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277933 10.434710 9.440935 3.712327 4.831186 27 C 12.596238 11.653721 10.710038 4.854143 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139659 10.840680 10.125592 4.214258 3.511493 30 C 10.768596 9.523147 8.776182 2.830227 4.833904 31 C 14.398979 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862064 4.024868 3.517126 5.827884 13.201356 35 H 6.133681 5.251469 5.824785 7.895459 14.509342 36 H 6.190330 4.678731 4.164562 2.552755 9.713804 37 H 9.218660 8.870244 7.696733 3.344740 7.698457 38 H 11.127171 10.485732 9.398102 4.066491 5.633198 39 H 13.402278 12.556039 11.561421 5.818869 3.484595 40 H 12.634958 11.193336 10.588990 4.856645 3.491354 41 H 10.162360 8.782732 8.145444 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242777 2.081802 4.627142 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806895 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062417 26 C 11.441284 10.018513 8.097816 7.286561 8.287244 27 C 12.703048 11.343874 9.339623 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995003 10.981002 8.733572 7.926246 8.588409 30 C 10.654052 9.608265 7.394727 6.553235 7.256776 31 C 14.330734 13.194678 10.999235 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302395 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847420 38 H 11.415880 9.845815 8.110194 7.328415 8.435420 39 H 13.575859 12.131051 10.206437 9.435260 10.422347 40 H 12.383777 11.525594 9.208664 8.423838 8.950409 41 H 9.942327 9.061680 6.785461 5.939900 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736553 8.337996 7.848751 6.698768 24 C 6.612692 7.740261 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218840 8.503291 7.447993 26 C 9.070624 10.160486 10.505100 9.842204 8.768885 27 C 10.293113 11.323643 11.579129 10.873448 9.851289 28 C 10.502776 11.427554 11.517000 10.733064 9.795337 29 C 9.532317 10.384469 10.362721 9.524618 8.637411 30 C 8.201825 9.107615 9.154044 8.336018 7.386554 31 C 11.862273 12.741437 12.770132 11.966726 11.077666 32 H 4.597017 4.653197 4.852115 4.853544 4.740926 33 H 3.998330 5.085274 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368900 8.601696 9.281313 8.861146 7.728432 38 H 9.134982 10.296065 10.773636 10.186375 9.068256 39 H 11.194567 12.254169 12.567261 11.893912 10.855600 40 H 9.929293 10.678615 10.518708 9.629453 8.837174 41 H 7.500189 8.329232 8.265396 7.391338 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699939 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954308 6.188695 5.904566 4.627129 3.408401 41 H 4.473330 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256500 5.446300 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663957 13.865458 12.852363 11.528231 33 H 9.589486 10.945754 11.504648 10.809023 9.434462 34 H 9.054408 10.332276 10.679864 9.820280 8.468728 35 H 11.375051 12.404990 12.283315 11.103567 9.947077 36 H 6.241209 7.311722 7.303595 6.217301 4.921494 37 H 2.892099 4.220927 5.258387 5.288552 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245923 9.402229 9.547362 8.565564 7.282973 43 H 7.731389 8.995357 9.398643 8.628805 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066839 4.876007 3.505432 0.000000 35 H 13.494642 5.436347 6.991742 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885844 37 H 6.590166 10.691906 7.331816 7.063746 10.222187 38 H 4.581906 12.432701 9.311408 8.993230 11.677552 39 H 2.669250 14.558628 11.667745 11.168284 13.399968 40 H 2.672855 13.185769 11.440787 10.317028 11.195647 41 H 4.600288 10.766872 8.997355 7.879586 9.036745 42 H 10.871580 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589301 2.240896 0.000000 39 H 8.311508 4.674705 2.460690 0.000000 40 H 6.547353 6.311444 4.962533 4.303520 0.000000 41 H 4.118537 4.774542 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381404 10.315783 8.934376 43 H 3.403370 6.086132 7.641376 9.793966 9.193214 41 42 43 41 H 0.000000 42 H 6.583030 0.000000 43 H 6.829247 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159488702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709826197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000053 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2062 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2014 742. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 0.000000018 -0.000000032 2 9 -0.000000493 -0.000000441 0.000000206 3 9 -0.000000707 0.000000191 -0.000000074 4 8 0.000000225 0.000000157 -0.000000054 5 1 0.000000164 -0.000000086 0.000000036 6 7 -0.000000228 0.000000546 -0.000000261 7 7 -0.000000539 0.000000554 -0.000000225 8 7 -0.000000222 0.000000542 -0.000000254 9 7 0.000000151 -0.000000053 0.000000036 10 7 0.000000525 -0.000000508 0.000000193 11 6 -0.000000503 0.000000560 -0.000000223 12 6 -0.000000069 0.000000535 -0.000000228 13 6 -0.000000171 0.000000474 -0.000000219 14 6 -0.000000128 0.000000115 -0.000000062 15 6 -0.000000379 0.000000017 -0.000000034 16 6 -0.000000301 -0.000000165 0.000000081 17 6 -0.000000521 -0.000000236 0.000000167 18 6 -0.000000826 -0.000000326 0.000000161 19 6 -0.000000900 -0.000000169 0.000000052 20 6 -0.000000658 -0.000000012 0.000000006 21 6 -0.000000071 0.000000073 -0.000000013 22 6 0.000000194 -0.000000003 -0.000000022 23 6 0.000000662 -0.000000123 0.000000035 24 6 0.000000428 -0.000000086 0.000000019 25 6 0.000000444 -0.000000191 0.000000099 26 6 0.000000734 -0.000000204 0.000000095 27 6 0.000000767 -0.000000317 0.000000108 28 6 0.000000498 -0.000000372 0.000000118 29 6 0.000000193 -0.000000316 0.000000124 30 6 0.000000176 -0.000000268 0.000000094 31 6 0.000000473 -0.000000387 0.000000280 32 1 -0.000000699 0.000000593 -0.000000261 33 1 0.000000184 0.000000495 -0.000000236 34 1 -0.000000086 -0.000000160 0.000000074 35 1 -0.000000989 -0.000000433 0.000000213 36 1 -0.000000293 0.000000084 -0.000000035 37 1 0.000000891 -0.000000142 0.000000058 38 1 0.000000950 -0.000000165 0.000000058 39 1 0.000000966 -0.000000300 0.000000138 40 1 -0.000000009 -0.000000370 0.000000182 41 1 -0.000000034 -0.000000240 0.000000106 42 1 -0.000000364 0.000000540 -0.000000233 43 1 0.000000029 0.000000580 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000989 RMS 0.000000367 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 0.000000016 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 83 DE= -4.05D-11 DEPred=-5.25D-12 R= 7.70D+00 Trust test= 7.70D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00062 0.00244 0.00537 0.00611 0.00883 Eigenvalues --- 0.01143 0.01394 0.01522 0.01592 0.01794 Eigenvalues --- 0.01827 0.01882 0.01995 0.02030 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02153 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02201 0.02212 Eigenvalues --- 0.02261 0.02325 0.02348 0.02449 0.02477 Eigenvalues --- 0.02498 0.03480 0.04631 0.05298 0.05546 Eigenvalues --- 0.05786 0.06305 0.06425 0.07303 0.07570 Eigenvalues --- 0.08164 0.08295 0.09361 0.12649 0.14069 Eigenvalues --- 0.15241 0.15581 0.15878 0.15909 0.15978 Eigenvalues --- 0.15997 0.16008 0.16024 0.16042 0.16145 Eigenvalues --- 0.16483 0.16642 0.19630 0.21691 0.22039 Eigenvalues --- 0.22959 0.23228 0.23281 0.23636 0.23678 Eigenvalues --- 0.24011 0.24554 0.24879 0.24932 0.24972 Eigenvalues --- 0.25152 0.25284 0.25887 0.26055 0.26210 Eigenvalues --- 0.27710 0.31870 0.33145 0.33963 0.34402 Eigenvalues --- 0.34598 0.34929 0.35065 0.35270 0.35297 Eigenvalues --- 0.35315 0.35412 0.35505 0.35535 0.35832 Eigenvalues --- 0.36054 0.36106 0.36735 0.37343 0.40210 Eigenvalues --- 0.40955 0.41150 0.41829 0.42271 0.42477 Eigenvalues --- 0.43328 0.43986 0.44941 0.45431 0.45655 Eigenvalues --- 0.45836 0.46177 0.46650 0.47122 0.48681 Eigenvalues --- 0.48808 0.51190 0.51947 0.52274 0.53113 Eigenvalues --- 0.53947 0.54298 0.54631 0.56043 0.57954 Eigenvalues --- 0.60406 0.67649 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.24380727D-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: 0.40597 0.59403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.357350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190899 5.320775 7.767731 2 9 0 -0.083843 7.408600 1.301447 3 9 0 3.023847 10.139019 4.855567 4 8 0 2.705914 5.902439 5.080487 5 1 0 1.752993 5.744109 5.047657 6 7 0 4.790324 6.209158 1.518912 7 7 0 4.790076 8.214288 2.570610 8 7 0 4.681791 7.206337 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178037 15.967690 11 6 0 4.855795 7.563836 1.424000 12 6 0 4.670868 6.022908 2.818364 13 6 0 4.425362 7.483146 4.851301 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191947 17 6 0 0.638652 8.094495 2.203734 18 6 0 0.638890 9.495167 2.177022 19 6 0 1.427193 10.145337 3.095518 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215269 6.443646 12.212629 27 6 0 0.857629 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622546 9.153152 12.534082 30 6 0 0.980659 8.665576 11.286985 31 6 0 0.188209 8.776317 14.918943 32 1 0 4.962248 8.086597 0.483652 33 1 0 4.574559 5.079707 3.334967 34 1 0 1.295442 6.306363 3.159607 35 1 0 -0.023151 10.010623 1.482523 36 1 0 2.585215 8.898027 6.640207 37 1 0 1.578055 4.605300 10.009650 38 1 0 1.460680 5.391829 12.104706 39 1 0 0.813014 6.251917 14.317348 40 1 0 0.390586 10.204666 12.668829 41 1 0 1.034831 9.330056 10.431265 42 1 0 4.729542 8.509722 5.044911 43 1 0 5.000977 6.799668 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317806 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746690 4.761307 4.199634 4.222801 10 N 9.350052 14.772623 11.586176 11.713421 11.598236 11 C 7.237121 4.943596 4.665111 4.555450 5.105847 12 C 5.580275 5.179619 4.879062 2.998792 3.682590 13 C 4.263125 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524889 6.629816 4.442438 4.359706 24 C 2.562703 8.665309 6.088161 4.896625 4.846888 25 C 3.993159 9.902544 7.084263 6.353099 6.278000 26 C 4.687197 11.030536 8.429300 7.306325 7.219095 27 C 6.065417 12.208971 9.442358 8.645342 8.545563 28 C 6.766600 12.375470 9.301525 9.129896 9.028252 29 C 6.313869 11.389229 8.105417 8.394263 8.303376 30 C 5.003750 10.120480 6.907155 7.009426 6.932581 31 C 8.190932 13.688713 10.543688 10.554300 10.444383 32 H 8.269701 5.156695 5.204179 5.567089 6.051174 33 H 5.038784 5.591034 5.505776 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148652 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298021 7.699152 5.220276 5.094003 38 H 4.398593 11.097897 8.805074 7.151992 7.071881 39 H 6.757445 13.097936 10.465307 9.435296 9.331056 40 H 7.149425 11.715820 8.245328 9.025123 8.935043 41 H 4.950277 9.396649 5.974866 6.570534 6.508304 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080826 16 C 4.034568 3.626497 3.383942 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712187 13.826959 18 C 5.335295 4.362099 4.820890 6.961700 13.814764 19 C 5.412009 3.913242 4.400700 6.210333 12.999968 20 C 4.899346 3.272984 3.448522 5.075150 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838780 2.308627 7.765168 24 C 8.852586 7.979643 7.010178 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277925 10.434700 9.440923 3.712325 4.831186 27 C 12.596231 11.653713 10.710029 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139664 10.840690 10.125601 4.214261 3.511493 30 C 10.768601 9.523156 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083699 34 H 3.862062 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895464 14.509350 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218659 8.870242 7.696730 3.344740 7.698452 38 H 11.127156 10.485712 9.398081 4.066485 5.633199 39 H 13.402267 12.556025 11.561407 5.818867 3.484594 40 H 12.634968 11.193353 10.589005 4.856649 3.491354 41 H 10.162371 8.782751 8.145462 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640914 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050330 7.007732 6.153478 7.062420 26 C 11.441276 10.018503 8.097803 7.286557 8.287248 27 C 12.703041 11.343865 9.339612 8.545737 9.479463 28 C 12.959990 11.785372 9.625550 8.829254 9.615489 29 C 11.995010 10.981007 8.733582 7.926250 8.588410 30 C 10.654060 9.608271 7.394737 6.553239 7.256776 31 C 14.330736 13.194677 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557265 5.689066 6.847424 38 H 11.415863 9.845797 8.110169 7.328407 8.435424 39 H 13.575847 12.131039 10.206420 9.435256 10.422352 40 H 12.383790 11.525605 9.208682 8.423844 8.950409 41 H 9.942341 9.061692 6.785483 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165857 5.524379 4.314034 23 C 6.509104 7.736559 8.338002 7.848756 6.698771 24 C 6.612695 7.740267 8.114288 7.460821 6.338335 25 C 7.918074 8.963333 9.218846 8.503296 7.447996 26 C 9.070634 10.160501 10.505114 9.842212 8.768888 27 C 10.293122 11.323657 11.579143 10.873457 9.851293 28 C 10.502779 11.427558 11.517006 10.733070 9.795342 29 C 9.532314 10.384465 10.362719 9.524620 8.637414 30 C 8.201821 9.107609 9.154040 8.336019 7.386557 31 C 11.862277 12.741442 12.770138 11.966733 11.077671 32 H 4.597016 4.653195 4.852113 4.853542 4.740925 33 H 3.998328 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368905 8.601703 9.281320 8.861151 7.728435 38 H 9.134997 10.296086 10.773655 10.186385 9.068257 39 H 11.194581 12.254189 12.567279 11.893923 10.855604 40 H 9.929285 10.678603 10.518701 9.629453 8.837178 41 H 7.500177 8.329216 8.265384 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699936 7.282975 8.733572 34 H 3.892986 4.636606 6.310907 6.641693 8.012570 35 H 6.067219 7.165132 9.292816 9.037000 10.083750 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904563 4.627129 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538336 5.256493 5.446295 6.767966 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663951 13.865459 12.852371 11.528238 33 H 9.589476 10.945746 11.504645 10.809028 9.434466 34 H 9.054418 10.332285 10.679866 9.820275 8.468722 35 H 11.375069 12.405007 12.283323 11.103565 9.947073 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220926 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245906 9.402217 9.547362 8.565577 7.282987 43 H 7.731370 8.995341 9.398641 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066841 4.876006 3.505430 0.000000 35 H 13.494650 5.436343 6.991740 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590161 10.691905 7.331813 7.063751 10.222195 38 H 4.581907 12.432685 9.311390 8.993247 11.677576 39 H 2.669250 14.558617 11.667732 11.168298 13.399991 40 H 2.672855 13.185782 11.440796 10.317017 11.195636 41 H 4.600288 10.766885 8.997366 7.879573 9.036730 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777103 5.160474 2.783031 4.400328 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547364 6.311436 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381374 10.315763 8.934400 43 H 3.403371 6.086126 7.641342 9.793942 9.193236 41 42 43 41 H 0.000000 42 H 6.583058 0.000000 43 H 6.829274 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159104929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709442217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000031 0.000018 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1938 9. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000000013 -0.000000015 2 9 -0.000000482 -0.000000441 0.000000213 3 9 -0.000000685 0.000000204 -0.000000047 4 8 0.000000187 0.000000123 -0.000000056 5 1 0.000000191 -0.000000085 0.000000032 6 7 -0.000000219 0.000000564 -0.000000248 7 7 -0.000000534 0.000000550 -0.000000252 8 7 -0.000000243 0.000000536 -0.000000227 9 7 0.000000158 -0.000000070 0.000000003 10 7 0.000000519 -0.000000492 0.000000219 11 6 -0.000000505 0.000000563 -0.000000248 12 6 -0.000000056 0.000000522 -0.000000252 13 6 -0.000000186 0.000000471 -0.000000208 14 6 -0.000000082 0.000000182 -0.000000087 15 6 -0.000000354 -0.000000050 0.000000025 16 6 -0.000000306 -0.000000170 0.000000078 17 6 -0.000000539 -0.000000264 0.000000137 18 6 -0.000000823 -0.000000282 0.000000165 19 6 -0.000000911 -0.000000165 0.000000035 20 6 -0.000000681 0.000000009 -0.000000015 21 6 -0.000000085 0.000000080 -0.000000046 22 6 0.000000156 0.000000029 0.000000039 23 6 0.000000662 -0.000000113 0.000000042 24 6 0.000000427 -0.000000091 0.000000022 25 6 0.000000443 -0.000000197 0.000000102 26 6 0.000000723 -0.000000212 0.000000071 27 6 0.000000738 -0.000000291 0.000000123 28 6 0.000000479 -0.000000342 0.000000168 29 6 0.000000210 -0.000000328 0.000000157 30 6 0.000000200 -0.000000264 0.000000104 31 6 0.000000506 -0.000000439 0.000000169 32 1 -0.000000700 0.000000592 -0.000000256 33 1 0.000000182 0.000000501 -0.000000228 34 1 -0.000000086 -0.000000163 0.000000077 35 1 -0.000000991 -0.000000442 0.000000225 36 1 -0.000000294 0.000000089 -0.000000035 37 1 0.000000900 -0.000000129 0.000000043 38 1 0.000000926 -0.000000159 0.000000060 39 1 0.000000957 -0.000000301 0.000000122 40 1 0.000000006 -0.000000379 0.000000176 41 1 -0.000000024 -0.000000241 0.000000113 42 1 -0.000000362 0.000000528 -0.000000236 43 1 0.000000034 0.000000581 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 84 DE= 2.64D-11 DEPred=-7.36D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00065 0.00266 0.00534 0.00608 0.00873 Eigenvalues --- 0.01143 0.01393 0.01519 0.01592 0.01795 Eigenvalues --- 0.01827 0.01883 0.01986 0.02026 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02210 Eigenvalues --- 0.02258 0.02323 0.02351 0.02449 0.02478 Eigenvalues --- 0.02498 0.03476 0.04621 0.05300 0.05545 Eigenvalues --- 0.05766 0.06308 0.06421 0.07288 0.07563 Eigenvalues --- 0.08164 0.08296 0.09360 0.12643 0.14062 Eigenvalues --- 0.15193 0.15572 0.15877 0.15899 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16042 0.16146 Eigenvalues --- 0.16489 0.16621 0.19622 0.21675 0.22036 Eigenvalues --- 0.22955 0.23206 0.23279 0.23636 0.23676 Eigenvalues --- 0.24013 0.24558 0.24881 0.24940 0.24964 Eigenvalues --- 0.25149 0.25285 0.25886 0.26047 0.26203 Eigenvalues --- 0.27714 0.31880 0.33159 0.33929 0.34405 Eigenvalues --- 0.34581 0.34929 0.35054 0.35270 0.35296 Eigenvalues --- 0.35316 0.35412 0.35510 0.35534 0.35833 Eigenvalues --- 0.36051 0.36093 0.36736 0.37294 0.40238 Eigenvalues --- 0.40944 0.41147 0.41819 0.42268 0.42475 Eigenvalues --- 0.43330 0.43992 0.44939 0.45426 0.45616 Eigenvalues --- 0.45822 0.46178 0.46642 0.47102 0.48685 Eigenvalues --- 0.48806 0.51183 0.51934 0.52281 0.53110 Eigenvalues --- 0.53956 0.54370 0.54653 0.56042 0.57959 Eigenvalues --- 0.60414 0.67580 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.09431240D-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: 0.59001 0.40999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 0.00000 -0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 -0.00000 0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00000 -0.00000 -0.00000 2.26745 D50 -0.86609 -0.00000 -0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 0.00000 0.10056 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 -0.00001 0.00000 -0.00001 -2.96712 D80 0.17259 -0.00000 -0.00001 0.00000 -0.00001 0.17258 D81 0.19366 -0.00000 -0.00002 0.00000 -0.00002 0.19365 D82 -2.94983 -0.00000 -0.00002 0.00000 -0.00001 -2.94984 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.420391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083845 7.408592 1.301450 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705920 5.902439 5.080488 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790327 6.209163 1.518911 7 7 0 4.790073 8.214293 2.570608 8 7 0 4.681792 7.206341 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112506 9.178040 15.967689 11 6 0 4.855794 7.563841 1.423998 12 6 0 4.670872 6.022912 2.818363 13 6 0 4.425364 7.483151 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389150 3.191948 17 6 0 0.638650 8.094489 2.203736 18 6 0 0.638883 9.495161 2.177024 19 6 0 1.427185 10.145333 3.095519 20 6 0 2.153027 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215251 6.443643 12.212626 27 6 0 0.857611 6.921033 13.464292 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622563 9.153156 12.534085 30 6 0 0.980676 8.665579 11.286987 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962245 8.086602 0.483650 33 1 0 4.574566 5.079711 3.334967 34 1 0 1.295446 6.306358 3.159609 35 1 0 -0.023160 10.010615 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460647 5.391823 12.104701 39 1 0 0.812983 6.251912 14.317342 40 1 0 0.390617 10.204673 12.668834 41 1 0 1.034860 9.330061 10.431270 42 1 0 4.729541 8.509727 5.044910 43 1 0 5.000980 6.799673 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491396 5.100489 3.470616 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350053 14.772621 11.586174 11.713421 11.598237 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580277 5.179620 4.879062 2.998792 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902541 7.084263 6.353099 6.278001 26 C 4.687197 11.030527 8.429302 7.306326 7.219093 27 C 6.065418 12.208962 9.442360 8.645343 8.545561 28 C 6.766601 12.375467 9.301523 9.129897 9.028253 29 C 6.313870 11.389231 8.105413 8.394263 8.303379 30 C 5.003751 10.120483 6.907151 7.009426 6.932585 31 C 8.190933 13.688710 10.543686 10.554300 10.444384 32 H 8.269702 5.156696 5.204178 5.567089 6.051173 33 H 5.038787 5.591034 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417099 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398593 11.097884 8.805079 7.151993 7.071877 39 H 6.757445 13.097925 10.465309 9.435296 9.331053 40 H 7.149426 11.715826 8.245322 9.025123 8.935047 41 H 4.950277 9.396657 5.974859 6.570534 6.508309 42 H 4.901823 6.196344 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961697 13.814760 19 C 5.412009 3.913242 4.400701 6.210331 12.999964 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765169 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277929 10.434704 9.440929 3.712326 4.831186 27 C 12.596235 11.653717 10.710034 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139662 10.840686 10.125597 4.214260 3.511493 30 C 10.768599 9.523152 8.776187 2.830230 4.833904 31 C 14.398980 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201356 35 H 6.133679 5.251468 5.824784 7.895461 14.509346 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870244 7.696732 3.344740 7.698454 38 H 11.127163 10.485721 9.398091 4.066488 5.633199 39 H 13.402272 12.556031 11.561414 5.818868 3.484595 40 H 12.634964 11.193345 10.588999 4.856647 3.491354 41 H 10.162366 8.782743 8.145455 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441280 10.018508 8.097809 7.286559 8.287246 27 C 12.703044 11.343869 9.339618 8.545738 9.479461 28 C 12.959989 11.785373 9.625551 8.829254 9.615488 29 C 11.995007 10.981005 8.733578 7.926248 8.588409 30 C 10.654056 9.608269 7.394733 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415870 9.845805 8.110180 7.328410 8.435422 39 H 13.575853 12.131045 10.206428 9.435257 10.422350 40 H 12.383785 11.525601 9.208675 8.423842 8.950408 41 H 9.942335 9.061687 6.785474 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736555 8.337999 7.848753 6.698769 24 C 6.612693 7.740264 8.114284 7.460819 6.338333 25 C 7.918072 8.963330 9.218843 8.503293 7.447994 26 C 9.070629 10.160494 10.505107 9.842208 8.768886 27 C 10.293118 11.323650 11.579136 10.873453 9.851291 28 C 10.502777 11.427556 11.517003 10.733067 9.795339 29 C 9.532315 10.384466 10.362719 9.524618 8.637412 30 C 8.201822 9.107611 9.154041 8.336018 7.386555 31 C 11.862275 12.741439 12.770134 11.966729 11.077669 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368902 8.601698 9.281316 8.861148 7.728434 38 H 9.134990 10.296076 10.773646 10.186380 9.068256 39 H 11.194574 12.254180 12.567271 11.893917 10.855602 40 H 9.929288 10.678607 10.518703 9.629452 8.837176 41 H 7.500181 8.329222 8.265388 7.391335 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733574 34 H 3.892986 4.636605 6.310905 6.641691 8.012568 35 H 6.067218 7.165129 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722701 2.742881 2.165585 39 H 8.154907 6.878246 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538338 5.256498 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663953 13.865459 12.852367 11.528235 33 H 9.589481 10.945750 11.504647 10.809026 9.434465 34 H 9.054413 10.332281 10.679865 9.820277 8.468724 35 H 11.375060 12.404998 12.283318 11.103564 9.947073 36 H 6.241206 7.311720 7.303596 6.217305 4.921498 37 H 2.892100 4.220927 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245914 9.402223 9.547362 8.565572 7.282981 43 H 7.731379 8.995349 9.398643 8.628813 7.304433 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494645 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691906 7.331816 7.063748 10.222190 38 H 4.581907 12.432692 9.311399 8.993239 11.677565 39 H 2.669250 14.558622 11.667738 11.168292 13.399980 40 H 2.672855 13.185776 11.440792 10.317021 11.195640 41 H 4.600288 10.766879 8.997362 7.879578 9.036735 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118545 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381387 10.315772 8.934390 43 H 3.403370 6.086130 7.641357 9.793953 9.193227 41 42 43 41 H 0.000000 42 H 6.583046 0.000000 43 H 6.829263 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159321134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709658505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000013 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3134 3010. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 0.000000001 -0.000000017 2 9 -0.000000486 -0.000000444 0.000000206 3 9 -0.000000726 0.000000173 -0.000000079 4 8 0.000000168 0.000000107 -0.000000060 5 1 0.000000213 -0.000000072 0.000000032 6 7 -0.000000219 0.000000553 -0.000000241 7 7 -0.000000529 0.000000563 -0.000000244 8 7 -0.000000244 0.000000520 -0.000000233 9 7 0.000000146 -0.000000099 0.000000051 10 7 0.000000514 -0.000000492 0.000000226 11 6 -0.000000507 0.000000566 -0.000000253 12 6 -0.000000061 0.000000520 -0.000000243 13 6 -0.000000162 0.000000473 -0.000000209 14 6 -0.000000116 0.000000137 -0.000000056 15 6 -0.000000344 0.000000012 0.000000024 16 6 -0.000000316 -0.000000173 0.000000064 17 6 -0.000000555 -0.000000325 0.000000136 18 6 -0.000000839 -0.000000308 0.000000132 19 6 -0.000000852 -0.000000104 0.000000113 20 6 -0.000000637 0.000000016 0.000000012 21 6 -0.000000087 0.000000082 -0.000000019 22 6 0.000000173 0.000000024 -0.000000018 23 6 0.000000661 -0.000000070 0.000000040 24 6 0.000000424 -0.000000091 0.000000032 25 6 0.000000452 -0.000000193 0.000000072 26 6 0.000000729 -0.000000203 0.000000081 27 6 0.000000748 -0.000000280 0.000000123 28 6 0.000000485 -0.000000347 0.000000144 29 6 0.000000202 -0.000000343 0.000000144 30 6 0.000000183 -0.000000264 0.000000125 31 6 0.000000510 -0.000000439 0.000000165 32 1 -0.000000700 0.000000595 -0.000000260 33 1 0.000000180 0.000000507 -0.000000233 34 1 -0.000000086 -0.000000171 0.000000079 35 1 -0.000001011 -0.000000421 0.000000199 36 1 -0.000000293 0.000000086 -0.000000038 37 1 0.000000900 -0.000000127 0.000000042 38 1 0.000000936 -0.000000160 0.000000060 39 1 0.000000966 -0.000000297 0.000000118 40 1 -0.000000000 -0.000000389 0.000000173 41 1 -0.000000032 -0.000000246 0.000000116 42 1 -0.000000361 0.000000536 -0.000000236 43 1 0.000000025 0.000000587 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000009 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 85 DE= 2.23D-11 DEPred=-2.42D-12 R=-9.21D+00 Trust test=-9.21D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00068 0.00243 0.00536 0.00610 0.00881 Eigenvalues --- 0.01143 0.01394 0.01521 0.01591 0.01794 Eigenvalues --- 0.01827 0.01884 0.01992 0.02029 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02154 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02202 0.02211 Eigenvalues --- 0.02264 0.02324 0.02349 0.02449 0.02478 Eigenvalues --- 0.02498 0.03479 0.04631 0.05299 0.05544 Eigenvalues --- 0.05775 0.06301 0.06423 0.07293 0.07565 Eigenvalues --- 0.08164 0.08292 0.09361 0.12648 0.14060 Eigenvalues --- 0.15215 0.15576 0.15876 0.15908 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16042 0.16143 Eigenvalues --- 0.16483 0.16637 0.19621 0.21695 0.22038 Eigenvalues --- 0.22960 0.23224 0.23280 0.23636 0.23680 Eigenvalues --- 0.24010 0.24558 0.24876 0.24925 0.24963 Eigenvalues --- 0.25153 0.25291 0.25886 0.26061 0.26195 Eigenvalues --- 0.27722 0.31852 0.33140 0.33969 0.34398 Eigenvalues --- 0.34601 0.34925 0.35064 0.35270 0.35298 Eigenvalues --- 0.35316 0.35412 0.35500 0.35535 0.35834 Eigenvalues --- 0.36055 0.36108 0.36704 0.37319 0.40226 Eigenvalues --- 0.40956 0.41151 0.41815 0.42272 0.42477 Eigenvalues --- 0.43313 0.43980 0.44943 0.45424 0.45601 Eigenvalues --- 0.45819 0.46185 0.46643 0.47117 0.48672 Eigenvalues --- 0.48812 0.51170 0.51932 0.52272 0.53111 Eigenvalues --- 0.53945 0.54220 0.54620 0.56041 0.57867 Eigenvalues --- 0.60389 0.67645 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.09213249D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.78781363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00003 0.00003 -2.96709 D80 0.17258 0.00000 0.00000 0.00003 0.00003 0.17261 D81 0.19365 0.00000 0.00000 0.00003 0.00003 0.19368 D82 -2.94984 0.00000 0.00000 0.00003 0.00003 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.065479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190896 5.320776 7.767731 2 9 0 -0.083840 7.408606 1.301443 3 9 0 3.023849 10.139019 4.855568 4 8 0 2.705909 5.902440 5.080486 5 1 0 1.752987 5.744112 5.047656 6 7 0 4.790322 6.209155 1.518914 7 7 0 4.790077 8.214285 2.570611 8 7 0 4.681790 7.206333 3.464341 9 7 0 1.891361 7.702493 8.786325 10 7 0 -0.112507 9.178034 15.967691 11 6 0 4.855796 7.563832 1.424001 12 6 0 4.670864 6.022905 2.818365 13 6 0 4.425360 7.483144 4.851302 14 6 0 2.925398 7.294826 5.180925 15 6 0 2.069769 8.089619 4.135556 16 6 0 1.313788 7.389157 3.191944 17 6 0 0.638656 8.094500 2.203731 18 6 0 0.638896 9.495172 2.177018 19 6 0 1.427198 10.145340 3.095516 20 6 0 2.153035 9.479386 4.039606 21 6 0 2.572271 7.821419 6.510674 22 6 0 2.210263 7.097098 7.635760 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822431 9.771882 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215283 6.443649 12.212632 27 6 0 0.857643 6.921037 13.464299 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622533 9.153149 12.534081 30 6 0 0.980647 8.665574 11.286983 31 6 0 0.188209 8.776315 14.918945 32 1 0 4.962251 8.086593 0.483653 33 1 0 4.574553 5.079704 3.334968 34 1 0 1.295441 6.306366 3.159604 35 1 0 -0.023143 10.010629 1.482518 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578052 4.605301 10.009650 38 1 0 1.460705 5.391834 12.104711 39 1 0 0.813039 6.251920 14.317353 40 1 0 0.390563 10.204661 12.668826 41 1 0 1.034808 9.330053 10.431262 42 1 0 4.729542 8.509719 5.044912 43 1 0 5.000973 6.799664 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165636 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492059 4.578995 0.966543 0.000000 6 N 6.825976 5.024284 5.449543 4.138074 4.679069 7 N 6.491394 5.100487 3.470618 3.998482 4.632647 8 N 5.317804 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746693 4.761307 4.199633 4.222801 10 N 9.350051 14.772628 11.586178 11.713421 11.598235 11 C 7.237120 4.943594 4.665112 4.555450 5.105848 12 C 5.580273 5.179617 4.879063 2.998792 3.682590 13 C 4.263123 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097582 2.351114 3.640562 2.777575 2.518479 17 C 6.407893 1.344088 4.111137 4.165860 3.854085 18 C 7.147752 2.375444 3.643785 5.060671 4.853062 19 C 6.759382 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863966 2.956004 23 C 1.696514 8.524894 6.629815 4.442438 4.359706 24 C 2.562703 8.665313 6.088161 4.896624 4.846888 25 C 3.993159 9.902549 7.084263 6.353098 6.278001 26 C 4.687196 11.030545 8.429298 7.306324 7.219097 27 C 6.065417 12.208979 9.442357 8.645342 8.545564 28 C 6.766600 12.375475 9.301525 9.129896 9.028251 29 C 6.313869 11.389230 8.105420 8.394262 8.303374 30 C 5.003750 10.120480 6.907157 7.009425 6.932579 31 C 8.190932 13.688718 10.543689 10.554299 10.444382 32 H 8.269700 5.156692 5.204180 5.567089 6.051174 33 H 5.038782 5.591032 5.505777 2.686179 3.366893 34 H 4.796672 2.563223 4.533533 2.417098 2.022429 35 H 8.148655 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298026 7.699152 5.220276 5.094004 38 H 4.398593 11.097909 8.805070 7.151991 7.071884 39 H 6.757445 13.097947 10.465304 9.435295 9.331058 40 H 7.149424 11.715818 8.245333 9.025123 8.935040 41 H 4.950276 9.396645 5.974871 6.570533 6.508300 42 H 4.901818 6.196342 2.366402 3.300646 4.063062 43 H 3.913194 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217152 3.140808 2.837847 4.670262 12.080828 16 C 4.034566 3.626496 3.383942 5.632838 12.978987 17 C 4.610839 4.169323 4.327230 6.712190 13.826963 18 C 5.335293 4.362097 4.820890 6.961703 13.814769 19 C 5.412008 3.913241 4.400700 6.210335 12.999972 20 C 4.899345 3.272983 3.448522 5.075152 12.145069 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838779 2.308627 7.765167 24 C 8.852585 7.979642 7.010177 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277921 10.434696 9.440919 3.712324 4.831186 27 C 12.596228 11.653710 10.710025 4.854141 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139666 10.840693 10.125603 4.214262 3.511493 30 C 10.768603 9.523159 8.776193 2.830232 4.833904 31 C 14.398979 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083698 34 H 3.862060 4.024866 3.517125 5.827888 13.201359 35 H 6.133675 5.251465 5.824782 7.895468 14.509357 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218657 8.870241 7.696728 3.344740 7.698450 38 H 11.127150 10.485704 9.398073 4.066484 5.633199 39 H 13.402263 12.556020 11.561401 5.818866 3.484594 40 H 12.634971 11.193358 10.589010 4.856650 3.491354 41 H 10.162374 8.782757 8.145468 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627138 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643648 3.527632 2.561685 1.397339 17 C 4.321326 4.574712 4.660743 3.838275 2.404175 18 C 4.698868 5.359546 5.053451 4.369562 2.803364 19 C 4.605804 5.252871 4.377105 3.836530 2.391772 20 C 4.220860 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515047 3.578951 2.564513 3.640915 23 C 8.806892 7.218513 5.641420 4.738768 5.883239 24 C 8.974038 7.624603 5.689297 4.788989 5.792469 25 C 10.328736 9.050329 7.007731 6.153478 7.062421 26 C 11.441272 10.018499 8.097797 7.286556 8.287250 27 C 12.703038 11.343862 9.339608 8.545736 9.479466 28 C 12.959989 11.785371 9.625549 8.829254 9.615491 29 C 11.995012 10.981009 8.733585 7.926251 8.588411 30 C 10.654062 9.608272 7.394740 6.553240 7.256777 31 C 14.330736 13.194676 10.999235 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155679 3.404450 3.747405 2.778408 2.175329 35 H 5.458414 6.302391 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681881 37 H 9.654527 7.955480 6.557263 5.689066 6.847426 38 H 11.415856 9.845790 8.110159 7.328404 8.435427 39 H 13.575843 12.131033 10.206414 9.435254 10.422355 40 H 12.383795 11.525608 9.208687 8.423847 8.950410 41 H 9.942346 9.061696 6.785490 5.939909 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542738 5.742100 6.165859 5.524381 4.314035 23 C 6.509107 7.736563 8.338006 7.848759 6.698773 24 C 6.612698 7.740270 8.114291 7.460824 6.338336 25 C 7.918077 8.963337 9.218851 8.503299 7.447998 26 C 9.070639 10.160508 10.505121 9.842217 8.768890 27 C 10.293127 11.323664 11.579150 10.873462 9.851295 28 C 10.502782 11.427563 11.517011 10.733074 9.795344 29 C 9.532315 10.384466 10.362721 9.524623 8.637417 30 C 8.201822 9.107610 9.154042 8.336021 7.386559 31 C 11.862279 12.741446 12.770143 11.966737 11.077673 32 H 4.597014 4.653193 4.852110 4.853541 4.740925 33 H 3.998327 5.085271 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368908 8.601707 9.281324 8.861154 7.728437 38 H 9.135004 10.296095 10.773664 10.186389 9.068258 39 H 11.194587 12.254197 12.567288 11.893928 10.855607 40 H 9.929285 10.678603 10.518701 9.629455 8.837181 41 H 7.500175 8.329214 8.265383 7.391335 6.490454 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099946 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104802 4.159748 3.782086 2.477235 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699933 7.282973 8.733570 34 H 3.892987 4.636608 6.310910 6.641695 8.012573 35 H 6.067220 7.165134 9.292821 9.037004 10.083755 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199331 4.841619 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904561 4.627129 3.408401 41 H 4.473341 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880046 6.081431 5.890113 7.081459 43 H 2.828947 3.538334 5.256490 5.446291 6.767963 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865459 12.852373 11.528240 33 H 9.589471 10.945742 11.504644 10.809028 9.434467 34 H 9.054423 10.332290 10.679868 9.820275 8.468722 35 H 11.375077 12.405016 12.283329 11.103567 9.947075 36 H 6.241202 7.311718 7.303598 6.217311 4.921503 37 H 2.892102 4.220926 5.258381 5.288543 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245900 9.402211 9.547361 8.565581 7.282991 43 H 7.731362 8.995334 9.398639 8.628819 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066843 4.876004 3.505429 0.000000 35 H 13.494656 5.436340 6.991738 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885844 37 H 6.590159 10.691904 7.331811 7.063754 10.222200 38 H 4.581907 12.432679 9.311383 8.993253 11.677587 39 H 2.669250 14.558613 11.667727 11.168305 13.400002 40 H 2.672855 13.185787 11.440798 10.317016 11.195637 41 H 4.600288 10.766890 8.997369 7.879570 9.036728 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240911 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547368 6.311433 4.962533 4.303520 0.000000 41 H 4.118556 4.774531 4.300161 4.962437 2.487305 42 H 2.700721 7.058682 8.381363 10.315755 8.934407 43 H 3.403372 6.086123 7.641329 9.793933 9.193241 41 42 43 41 H 0.000000 42 H 6.583067 0.000000 43 H 6.829282 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159101189 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709438370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3299 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000000018 0.000000011 2 9 -0.000000475 -0.000000436 0.000000217 3 9 -0.000000693 0.000000195 -0.000000058 4 8 0.000000172 0.000000105 -0.000000065 5 1 0.000000204 -0.000000086 0.000000037 6 7 -0.000000209 0.000000566 -0.000000262 7 7 -0.000000532 0.000000531 -0.000000256 8 7 -0.000000262 0.000000520 -0.000000232 9 7 0.000000164 -0.000000032 -0.000000017 10 7 0.000000520 -0.000000493 0.000000215 11 6 -0.000000506 0.000000585 -0.000000263 12 6 -0.000000052 0.000000533 -0.000000226 13 6 -0.000000185 0.000000450 -0.000000203 14 6 -0.000000050 0.000000243 -0.000000111 15 6 -0.000000366 -0.000000088 0.000000038 16 6 -0.000000302 -0.000000138 0.000000077 17 6 -0.000000534 -0.000000291 0.000000142 18 6 -0.000000813 -0.000000252 0.000000179 19 6 -0.000000908 -0.000000198 0.000000028 20 6 -0.000000690 0.000000031 -0.000000013 21 6 -0.000000099 0.000000083 -0.000000079 22 6 0.000000147 0.000000021 0.000000043 23 6 0.000000667 -0.000000104 0.000000021 24 6 0.000000422 -0.000000149 0.000000073 25 6 0.000000443 -0.000000201 0.000000092 26 6 0.000000731 -0.000000221 0.000000067 27 6 0.000000737 -0.000000299 0.000000124 28 6 0.000000482 -0.000000352 0.000000164 29 6 0.000000209 -0.000000310 0.000000154 30 6 0.000000197 -0.000000262 0.000000097 31 6 0.000000497 -0.000000427 0.000000200 32 1 -0.000000700 0.000000591 -0.000000259 33 1 0.000000176 0.000000505 -0.000000223 34 1 -0.000000087 -0.000000162 0.000000080 35 1 -0.000000994 -0.000000447 0.000000231 36 1 -0.000000293 0.000000096 -0.000000035 37 1 0.000000900 -0.000000130 0.000000043 38 1 0.000000924 -0.000000159 0.000000059 39 1 0.000000958 -0.000000303 0.000000123 40 1 0.000000004 -0.000000373 0.000000175 41 1 -0.000000022 -0.000000234 0.000000106 42 1 -0.000000358 0.000000524 -0.000000237 43 1 0.000000034 0.000000585 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000994 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 86 DE= -1.59D-11 DEPred=-1.07D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00069 0.00260 0.00535 0.00608 0.00873 Eigenvalues --- 0.01142 0.01394 0.01520 0.01592 0.01794 Eigenvalues --- 0.01828 0.01883 0.01988 0.02027 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02153 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02201 0.02210 Eigenvalues --- 0.02262 0.02323 0.02351 0.02449 0.02479 Eigenvalues --- 0.02498 0.03479 0.04622 0.05300 0.05544 Eigenvalues --- 0.05765 0.06303 0.06420 0.07284 0.07563 Eigenvalues --- 0.08164 0.08296 0.09361 0.12646 0.14057 Eigenvalues --- 0.15189 0.15571 0.15873 0.15902 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16042 0.16147 Eigenvalues --- 0.16496 0.16625 0.19618 0.21665 0.22035 Eigenvalues --- 0.22957 0.23205 0.23278 0.23636 0.23678 Eigenvalues --- 0.24012 0.24559 0.24876 0.24933 0.24958 Eigenvalues --- 0.25154 0.25285 0.25885 0.26054 0.26190 Eigenvalues --- 0.27724 0.31876 0.33156 0.33916 0.34403 Eigenvalues --- 0.34572 0.34927 0.35054 0.35270 0.35296 Eigenvalues --- 0.35316 0.35411 0.35505 0.35535 0.35834 Eigenvalues --- 0.36050 0.36092 0.36734 0.37294 0.40212 Eigenvalues --- 0.40950 0.41152 0.41811 0.42272 0.42479 Eigenvalues --- 0.43322 0.43995 0.44944 0.45419 0.45620 Eigenvalues --- 0.45811 0.46179 0.46639 0.47096 0.48667 Eigenvalues --- 0.48821 0.51182 0.51936 0.52282 0.53108 Eigenvalues --- 0.53945 0.54363 0.54652 0.56040 0.57958 Eigenvalues --- 0.60403 0.67548 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.90024910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.93781481D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 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0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00006 -0.00006 -2.96715 D80 0.17261 -0.00000 0.00000 -0.00006 -0.00006 0.17255 D81 0.19368 -0.00000 0.00000 -0.00006 -0.00006 0.19361 D82 -2.94981 -0.00000 0.00000 -0.00006 -0.00006 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.816170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083848 7.408573 1.301456 3 9 0 3.023829 10.139021 4.855564 4 8 0 2.705932 5.902438 5.080489 5 1 0 1.753012 5.744101 5.047657 6 7 0 4.790333 6.209172 1.518910 7 7 0 4.790068 8.214303 2.570606 8 7 0 4.681795 7.206351 3.464337 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112503 9.178045 15.967687 11 6 0 4.855792 7.563850 1.423996 12 6 0 4.670881 6.022922 2.818362 13 6 0 4.425366 7.483160 4.851299 14 6 0 2.925407 7.294827 5.180926 15 6 0 2.069766 8.089610 4.135560 16 6 0 1.313788 7.389140 3.191951 17 6 0 0.638644 8.094475 2.203740 18 6 0 0.638869 9.495147 2.177027 19 6 0 1.427169 10.145324 3.095521 20 6 0 2.153017 9.479378 4.039608 21 6 0 2.572277 7.821418 6.510675 22 6 0 2.210271 7.097096 7.635761 23 6 0 1.754874 5.480947 9.399412 24 6 0 1.646972 6.822427 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215212 6.443636 12.212618 27 6 0 0.857572 6.921027 13.464284 28 6 0 0.557677 8.280375 13.629492 29 6 0 0.622601 9.153164 12.534090 30 6 0 0.980713 8.665585 11.286993 31 6 0 0.188212 8.776323 14.918941 32 1 0 4.962238 8.086612 0.483648 33 1 0 4.574582 5.079720 3.334967 34 1 0 1.295452 6.306349 3.159612 35 1 0 -0.023179 10.010596 1.482531 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578064 4.605296 10.009649 38 1 0 1.460574 5.391808 12.104689 39 1 0 0.812914 6.251902 14.317328 40 1 0 0.390685 10.204687 12.668844 41 1 0 1.034926 9.330072 10.431282 42 1 0 4.729539 8.509739 5.044907 43 1 0 5.000988 6.799686 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165623 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024290 5.449542 4.138074 4.679066 7 N 6.491399 5.100490 3.470616 3.998482 4.632644 8 N 5.317812 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350054 14.772616 11.586170 11.713422 11.598241 11 C 7.237125 4.943599 4.665110 4.555450 5.105844 12 C 5.580281 5.179622 4.879062 2.998793 3.682588 13 C 4.263132 5.739335 3.002986 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518475 17 C 6.407882 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060671 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524877 6.629816 4.442438 4.359704 24 C 2.562703 8.665299 6.088161 4.896625 4.846889 25 C 3.993160 9.902535 7.084262 6.353100 6.278002 26 C 4.687197 11.030509 8.429307 7.306327 7.219089 27 C 6.065418 12.208946 9.442362 8.645344 8.545559 28 C 6.766602 12.375462 9.301520 9.129897 9.028256 29 C 6.313871 11.389238 8.105404 8.394263 8.303387 30 C 5.003752 10.120490 6.907143 7.009426 6.932592 31 C 8.190934 13.688705 10.543682 10.554301 10.444387 32 H 8.269704 5.156697 5.204178 5.567089 6.051171 33 H 5.038791 5.591036 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148642 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431805 9.298007 7.699152 5.220276 5.094001 38 H 4.398594 11.097857 8.805090 7.151996 7.071869 39 H 6.757446 13.097900 10.465315 9.435297 9.331047 40 H 7.149427 11.715842 8.245308 9.025123 8.935058 41 H 4.950279 9.396677 5.974844 6.570534 6.508322 42 H 4.901827 6.196344 2.366402 3.300646 4.063061 43 H 3.913208 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298454 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343650 13 C 3.586232 2.422630 1.437373 4.685478 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383943 5.632832 12.978980 17 C 4.610844 4.169325 4.327232 6.712181 13.826951 18 C 5.335298 4.362101 4.820892 6.961693 13.814753 19 C 5.412011 3.913243 4.400701 6.210328 12.999957 20 C 4.899347 3.272984 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957150 6.838786 2.308627 7.765171 24 C 8.852590 7.979646 7.010183 1.343711 6.858039 25 C 10.272617 9.277848 8.369646 2.435455 5.388489 26 C 11.277937 10.434714 9.440940 3.712328 4.831187 27 C 12.596241 11.653725 10.710043 4.854143 3.507450 28 C 12.995054 11.841303 11.022352 5.056573 2.592704 29 C 12.139657 10.840677 10.125589 4.214257 3.511493 30 C 10.768594 9.523143 8.776179 2.830226 4.833904 31 C 14.398980 13.189933 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517126 5.827883 13.201355 35 H 6.133681 5.251469 5.824786 7.895457 14.509337 36 H 6.190329 4.678730 4.164561 2.552755 9.713803 37 H 9.218662 8.870246 7.696735 3.344740 7.698459 38 H 11.127178 10.485740 9.398112 4.066493 5.633198 39 H 13.402283 12.556044 11.561428 5.818870 3.484595 40 H 12.634954 11.193329 10.588984 4.856643 3.491355 41 H 10.162355 8.782725 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966583 43 H 4.011318 3.242778 2.081802 4.627144 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218521 5.641429 4.738769 5.883232 24 C 8.974042 7.624609 5.689304 4.788991 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441288 10.018518 8.097822 7.286562 8.287242 27 C 12.703051 11.343878 9.339628 8.545740 9.479456 28 C 12.959989 11.785375 9.625551 8.829253 9.615485 29 C 11.995000 10.981000 8.733569 7.926245 8.588408 30 C 10.654049 9.608263 7.394723 6.553234 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557271 5.689066 6.847418 38 H 11.415887 9.845823 8.110204 7.328418 8.435418 39 H 13.575864 12.131057 10.206445 9.435261 10.422344 40 H 12.383772 11.525590 9.208658 8.423836 8.950408 41 H 9.942321 9.061675 6.785454 5.939897 6.499674 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542732 5.742092 6.165852 5.524375 4.314031 23 C 6.509095 7.736549 8.337992 7.848748 6.698766 24 C 6.612689 7.740258 8.114278 7.460814 6.338331 25 C 7.918068 8.963325 9.218837 8.503288 7.447991 26 C 9.070619 10.160479 10.505093 9.842200 8.768883 27 C 10.293108 11.323637 11.579123 10.873444 9.851287 28 C 10.502773 11.427551 11.516996 10.733061 9.795335 29 C 9.532318 10.384470 10.362720 9.524616 8.637408 30 C 8.201826 9.107616 9.154043 8.336017 7.386552 31 C 11.862272 12.741434 12.770128 11.966723 11.077664 32 H 4.597017 4.653197 4.852116 4.853544 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368896 8.601691 9.281309 8.861142 7.728430 38 H 9.134975 10.296056 10.773628 10.186370 9.068255 39 H 11.194561 12.254161 12.567252 11.893906 10.855598 40 H 9.929296 10.678618 10.518710 9.629452 8.837172 41 H 7.500192 8.329237 8.265399 7.391338 6.490448 42 H 4.044321 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225875 32 H 6.489013 7.726913 9.826878 9.942859 11.273787 33 H 4.648790 5.306280 6.699942 7.282980 8.733577 34 H 3.892986 4.636603 6.310900 6.641688 8.012565 35 H 6.067217 7.165125 9.292804 9.036989 10.083738 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499157 1.081857 2.230908 2.931941 38 H 6.199345 4.841629 2.722698 2.742883 2.165586 39 H 8.154911 6.878248 5.066316 4.656419 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408402 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697412 3.880050 6.081441 5.890121 7.081464 43 H 2.828948 3.538341 5.256505 5.446303 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422090 13.663959 13.865458 12.852360 11.528227 33 H 9.589491 10.945759 11.504649 10.809023 9.434461 34 H 9.054403 10.332271 10.679863 9.820282 8.468730 35 H 11.375043 12.404981 12.283311 11.103567 9.947077 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245930 9.402235 9.547362 8.565559 7.282968 43 H 7.731398 8.995364 9.398645 8.628802 7.304422 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494637 5.436347 6.991742 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590167 10.691908 7.331819 7.063742 10.222181 38 H 4.581906 12.432707 9.311416 8.993223 11.677541 39 H 2.669250 14.558632 11.667751 11.168278 13.399957 40 H 2.672855 13.185763 11.440784 10.317032 11.195649 41 H 4.600288 10.766866 8.997352 7.879591 9.036750 42 H 10.871580 4.586750 3.835744 4.494687 6.126290 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589305 2.240892 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547349 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700718 7.058691 8.381416 10.315792 8.934367 43 H 3.403369 6.086137 7.641390 9.793977 9.193207 41 42 43 41 H 0.000000 42 H 6.583019 0.000000 43 H 6.829238 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159791816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710129376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000054 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2282 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 0.000000017 -0.000000025 2 9 -0.000000490 -0.000000442 0.000000204 3 9 -0.000000698 0.000000197 -0.000000057 4 8 0.000000214 0.000000139 -0.000000064 5 1 0.000000171 -0.000000082 0.000000039 6 7 -0.000000221 0.000000552 -0.000000250 7 7 -0.000000538 0.000000556 -0.000000231 8 7 -0.000000234 0.000000540 -0.000000245 9 7 0.000000156 -0.000000049 0.000000040 10 7 0.000000520 -0.000000501 0.000000210 11 6 -0.000000506 0.000000558 -0.000000233 12 6 -0.000000066 0.000000530 -0.000000237 13 6 -0.000000170 0.000000471 -0.000000213 14 6 -0.000000126 0.000000135 -0.000000066 15 6 -0.000000360 -0.000000000 -0.000000011 16 6 -0.000000310 -0.000000164 0.000000070 17 6 -0.000000527 -0.000000261 0.000000166 18 6 -0.000000832 -0.000000322 0.000000148 19 6 -0.000000887 -0.000000148 0.000000070 20 6 -0.000000664 -0.000000018 -0.000000011 21 6 -0.000000075 0.000000072 -0.000000016 22 6 0.000000192 0.000000001 -0.000000027 23 6 0.000000665 -0.000000111 0.000000028 24 6 0.000000420 -0.000000106 0.000000019 25 6 0.000000448 -0.000000192 0.000000098 26 6 0.000000727 -0.000000210 0.000000119 27 6 0.000000744 -0.000000234 0.000000122 28 6 0.000000486 -0.000000356 0.000000163 29 6 0.000000190 -0.000000364 0.000000192 30 6 0.000000172 -0.000000245 0.000000114 31 6 0.000000514 -0.000000442 0.000000138 32 1 -0.000000699 0.000000594 -0.000000261 33 1 0.000000181 0.000000497 -0.000000234 34 1 -0.000000086 -0.000000161 0.000000079 35 1 -0.000000995 -0.000000430 0.000000210 36 1 -0.000000294 0.000000087 -0.000000035 37 1 0.000000892 -0.000000134 0.000000056 38 1 0.000000950 -0.000000166 0.000000050 39 1 0.000000968 -0.000000297 0.000000114 40 1 -0.000000000 -0.000000388 0.000000168 41 1 -0.000000031 -0.000000242 0.000000101 42 1 -0.000000362 0.000000540 -0.000000235 43 1 0.000000028 0.000000581 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000995 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000012 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 87 DE= -1.50D-11 DEPred=-5.82D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00070 0.00245 0.00535 0.00609 0.00876 Eigenvalues --- 0.01140 0.01394 0.01522 0.01591 0.01794 Eigenvalues --- 0.01828 0.01884 0.01991 0.02028 0.02062 Eigenvalues --- 0.02062 0.02124 0.02130 0.02153 0.02168 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02211 Eigenvalues --- 0.02266 0.02324 0.02349 0.02449 0.02478 Eigenvalues --- 0.02498 0.03480 0.04631 0.05299 0.05543 Eigenvalues --- 0.05775 0.06299 0.06423 0.07291 0.07557 Eigenvalues --- 0.08164 0.08294 0.09360 0.12645 0.14056 Eigenvalues --- 0.15187 0.15575 0.15873 0.15908 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16041 0.16145 Eigenvalues --- 0.16489 0.16631 0.19612 0.21668 0.22036 Eigenvalues --- 0.22955 0.23210 0.23280 0.23640 0.23681 Eigenvalues --- 0.24012 0.24555 0.24876 0.24927 0.24961 Eigenvalues --- 0.25159 0.25287 0.25886 0.26059 0.26191 Eigenvalues --- 0.27727 0.31863 0.33145 0.33953 0.34400 Eigenvalues --- 0.34596 0.34928 0.35057 0.35270 0.35298 Eigenvalues --- 0.35317 0.35410 0.35501 0.35534 0.35835 Eigenvalues --- 0.36054 0.36108 0.36719 0.37322 0.40221 Eigenvalues --- 0.40934 0.41150 0.41794 0.42275 0.42485 Eigenvalues --- 0.43336 0.43990 0.44944 0.45417 0.45616 Eigenvalues --- 0.45809 0.46177 0.46641 0.47106 0.48675 Eigenvalues --- 0.48821 0.51178 0.51934 0.52275 0.53107 Eigenvalues --- 0.53932 0.54269 0.54633 0.56039 0.57896 Eigenvalues --- 0.60389 0.67617 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.86432805D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03008661D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92979 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00006 0.00006 -2.96709 D80 0.17255 0.00000 0.00000 0.00006 0.00006 0.17261 D81 0.19361 0.00000 0.00000 0.00007 0.00007 0.19368 D82 -2.94988 0.00000 0.00000 0.00007 0.00007 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.219230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190894 5.320776 7.767731 2 9 0 -0.083837 7.408607 1.301440 3 9 0 3.023849 10.139020 4.855568 4 8 0 2.705907 5.902440 5.080486 5 1 0 1.752985 5.744113 5.047656 6 7 0 4.790320 6.209154 1.518914 7 7 0 4.790077 8.214284 2.570612 8 7 0 4.681790 7.206333 3.464342 9 7 0 1.891360 7.702493 8.786326 10 7 0 -0.112506 9.178034 15.967692 11 6 0 4.855795 7.563832 1.424002 12 6 0 4.670863 6.022904 2.818366 13 6 0 4.425359 7.483143 4.851303 14 6 0 2.925396 7.294826 5.180925 15 6 0 2.069769 8.089619 4.135556 16 6 0 1.313789 7.389158 3.191943 17 6 0 0.638658 8.094501 2.203728 18 6 0 0.638898 9.495173 2.177016 19 6 0 1.427200 10.145341 3.095515 20 6 0 2.153035 9.479387 4.039606 21 6 0 2.572270 7.821419 6.510674 22 6 0 2.210262 7.097098 7.635761 23 6 0 1.754866 5.480949 9.399412 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215287 6.443649 12.212633 27 6 0 0.857647 6.921037 13.464300 28 6 0 0.557678 8.280370 13.629495 29 6 0 0.622530 9.153148 12.534081 30 6 0 0.980644 8.665573 11.286983 31 6 0 0.188210 8.776315 14.918945 32 1 0 4.962250 8.086592 0.483654 33 1 0 4.574552 5.079703 3.334969 34 1 0 1.295442 6.306367 3.159603 35 1 0 -0.023139 10.010630 1.482515 36 1 0 2.585214 8.898028 6.640208 37 1 0 1.578050 4.605301 10.009650 38 1 0 1.460712 5.391835 12.104712 39 1 0 0.813047 6.251921 14.317355 40 1 0 0.390557 10.204660 12.668826 41 1 0 1.034802 9.330051 10.431261 42 1 0 4.729541 8.509718 5.044913 43 1 0 5.000971 6.799663 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165638 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492059 4.578995 0.966543 0.000000 6 N 6.825975 5.024280 5.449543 4.138073 4.679069 7 N 6.491393 5.100485 3.470619 3.998482 4.632647 8 N 5.317804 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746695 4.761307 4.199633 4.222802 10 N 9.350051 14.772632 11.586178 11.713420 11.598236 11 C 7.237119 4.943590 4.665112 4.555450 5.105847 12 C 5.580273 5.179615 4.879063 2.998792 3.682590 13 C 4.263123 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097583 2.351114 3.640562 2.777575 2.518479 17 C 6.407894 1.344088 4.111137 4.165860 3.854085 18 C 7.147753 2.375444 3.643785 5.060671 4.853062 19 C 6.759383 3.604392 2.376366 4.855658 4.825743 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397034 2.669616 22 C 1.781323 6.744149 4.200557 2.863965 2.956004 23 C 1.696514 8.524896 6.629815 4.442438 4.359707 24 C 2.562702 8.665316 6.088161 4.896624 4.846889 25 C 3.993159 9.902552 7.084263 6.353098 6.278001 26 C 4.687196 11.030549 8.429298 7.306324 7.219098 27 C 6.065417 12.208984 9.442357 8.645342 8.545565 28 C 6.766600 12.375478 9.301525 9.129895 9.028252 29 C 6.313869 11.389232 8.105420 8.394262 8.303374 30 C 5.003750 10.120482 6.907158 7.009425 6.932579 31 C 8.190932 13.688721 10.543688 10.554299 10.444383 32 H 8.269699 5.156688 5.204180 5.567088 6.051174 33 H 5.038781 5.591031 5.505778 2.686180 3.366894 34 H 4.796673 2.563223 4.533533 2.417098 2.022429 35 H 8.148657 2.609021 4.547319 6.104942 5.836781 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298028 7.699152 5.220276 5.094005 38 H 4.398593 11.097914 8.805069 7.151991 7.071886 39 H 6.757445 13.097952 10.465304 9.435295 9.331059 40 H 7.149424 11.715819 8.245333 9.025122 8.935039 41 H 4.950276 9.396645 5.974872 6.570533 6.508299 42 H 4.901818 6.196342 2.366403 3.300646 4.063062 43 H 3.913193 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298458 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363523 15 C 4.217151 3.140807 2.837847 4.670263 12.080829 16 C 4.034564 3.626495 3.383941 5.632840 12.978990 17 C 4.610836 4.169321 4.327229 6.712192 13.826966 18 C 5.335290 4.362096 4.820889 6.961705 13.814772 19 C 5.412006 3.913240 4.400699 6.210337 12.999974 20 C 4.899345 3.272983 3.448522 5.075153 12.145070 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476232 7.957144 6.838778 2.308628 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858038 25 C 10.272612 9.277845 8.369641 2.435455 5.388488 26 C 11.277920 10.434694 9.440917 3.712324 4.831186 27 C 12.596227 11.653709 10.710024 4.854140 3.507450 28 C 12.995052 11.841303 11.022349 5.056574 2.592704 29 C 12.139665 10.840693 10.125603 4.214262 3.511493 30 C 10.768602 9.523160 8.776194 2.830233 4.833904 31 C 14.398978 13.189935 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862057 4.024865 3.517124 5.827890 13.201362 35 H 6.133672 5.251463 5.824781 7.895471 14.509361 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218656 8.870240 7.696728 3.344740 7.698450 38 H 11.127148 10.485702 9.398071 4.066483 5.633199 39 H 13.402261 12.556018 11.561399 5.818866 3.484594 40 H 12.634971 11.193359 10.589011 4.856651 3.491354 41 H 10.162374 8.782758 8.145469 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966585 43 H 4.011319 3.242777 2.081802 4.627137 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359545 5.053451 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218513 5.641419 4.738768 5.883240 24 C 8.974037 7.624602 5.689296 4.788989 5.792470 25 C 10.328735 9.050328 7.007730 6.153478 7.062423 26 C 11.441271 10.018497 8.097796 7.286556 8.287252 27 C 12.703037 11.343860 9.339606 8.545736 9.479467 28 C 12.959989 11.785370 9.625549 8.829254 9.615492 29 C 11.995012 10.981009 8.733585 7.926251 8.588412 30 C 10.654062 9.608272 7.394740 6.553240 7.256778 31 C 14.330735 13.194676 10.999234 10.223308 10.967831 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302389 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681882 37 H 9.654526 7.955480 6.557262 5.689066 6.847427 38 H 11.415854 9.845788 8.110157 7.328403 8.435428 39 H 13.575841 12.131032 10.206412 9.435254 10.422356 40 H 12.383795 11.525609 9.208688 8.423847 8.950411 41 H 9.942346 9.061696 6.785491 5.939909 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542739 5.742101 6.165861 5.524382 4.314035 23 C 6.509108 7.736565 8.338008 7.848760 6.698773 24 C 6.612700 7.740272 8.114294 7.460826 6.338337 25 C 7.918079 8.963340 9.218854 8.503301 7.447999 26 C 9.070642 10.160511 10.505124 9.842219 8.768891 27 C 10.293130 11.323667 11.579154 10.873464 9.851296 28 C 10.502784 11.427565 11.517015 10.733077 9.795345 29 C 9.532316 10.384468 10.362724 9.524625 8.637418 30 C 8.201823 9.107612 9.154044 8.336023 7.386560 31 C 11.862281 12.741449 12.770147 11.966739 11.077675 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027155 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932128 2.699609 37 H 7.368910 8.601709 9.281326 8.861155 7.728438 38 H 9.135006 10.296099 10.773667 10.186392 9.068259 39 H 11.194590 12.254201 12.567292 11.893931 10.855608 40 H 9.929286 10.678604 10.518703 9.629457 8.837182 41 H 7.500176 8.329215 8.265384 7.391336 6.490455 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104802 4.159748 3.782086 2.477236 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726911 9.826873 9.942855 11.273784 33 H 4.648789 5.306275 6.699933 7.282972 8.733569 34 H 3.892988 4.636609 6.310912 6.641697 8.012574 35 H 6.067222 7.165136 9.292824 9.037007 10.083759 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199331 4.841619 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904561 4.627130 3.408401 41 H 4.473342 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880045 6.081431 5.890112 7.081458 43 H 2.828946 3.538333 5.256489 5.446290 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422075 13.663947 13.865459 12.852373 11.528240 33 H 9.589470 10.945740 11.504643 10.809028 9.434467 34 H 9.054426 10.332292 10.679871 9.820276 8.468723 35 H 11.375082 12.405021 12.283334 11.103571 9.947078 36 H 6.241202 7.311717 7.303598 6.217311 4.921504 37 H 2.892102 4.220926 5.258381 5.288543 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245898 9.402210 9.547361 8.565581 7.282991 43 H 7.731360 8.995332 9.398638 8.628819 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066845 4.876001 3.505427 0.000000 35 H 13.494661 5.436336 6.991737 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527122 5.885846 37 H 6.590159 10.691903 7.331811 7.063756 10.222203 38 H 4.581907 12.432677 9.311381 8.993257 11.677592 39 H 2.669250 14.558612 11.667725 11.168308 13.400008 40 H 2.672855 13.185788 11.440799 10.317017 11.195640 41 H 4.600288 10.766891 8.997369 7.879570 9.036730 42 H 10.871581 4.586750 3.835745 4.494685 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589287 2.240912 0.000000 39 H 8.311500 4.674709 2.460692 0.000000 40 H 6.547369 6.311432 4.962533 4.303520 0.000000 41 H 4.118557 4.774531 4.300161 4.962437 2.487305 42 H 2.700720 7.058682 8.381360 10.315752 8.934408 43 H 3.403371 6.086122 7.641325 9.793929 9.193242 41 42 43 41 H 0.000000 42 H 6.583069 0.000000 43 H 6.829283 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159358605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709695710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000057 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3175 1109. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2899 1784. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000000020 0.000000028 2 9 -0.000000470 -0.000000441 0.000000211 3 9 -0.000000723 0.000000163 -0.000000080 4 8 0.000000110 0.000000044 -0.000000084 5 1 0.000000267 -0.000000071 0.000000040 6 7 -0.000000191 0.000000560 -0.000000264 7 7 -0.000000526 0.000000526 -0.000000269 8 7 -0.000000298 0.000000489 -0.000000239 9 7 0.000000171 -0.000000045 -0.000000027 10 7 0.000000513 -0.000000478 0.000000246 11 6 -0.000000510 0.000000617 -0.000000288 12 6 -0.000000043 0.000000533 -0.000000204 13 6 -0.000000174 0.000000433 -0.000000175 14 6 -0.000000026 0.000000307 -0.000000105 15 6 -0.000000334 -0.000000116 0.000000109 16 6 -0.000000314 -0.000000130 0.000000053 17 6 -0.000000564 -0.000000398 0.000000115 18 6 -0.000000825 -0.000000217 0.000000154 19 6 -0.000000845 -0.000000137 0.000000096 20 6 -0.000000664 0.000000076 0.000000004 21 6 -0.000000128 0.000000086 -0.000000093 22 6 0.000000141 0.000000039 0.000000033 23 6 0.000000671 -0.000000051 0.000000005 24 6 0.000000408 -0.000000183 0.000000137 25 6 0.000000444 -0.000000192 0.000000062 26 6 0.000000736 -0.000000230 0.000000045 27 6 0.000000714 -0.000000256 0.000000150 28 6 0.000000477 -0.000000339 0.000000174 29 6 0.000000216 -0.000000327 0.000000179 30 6 0.000000198 -0.000000270 0.000000118 31 6 0.000000521 -0.000000468 0.000000109 32 1 -0.000000700 0.000000593 -0.000000263 33 1 0.000000166 0.000000521 -0.000000216 34 1 -0.000000089 -0.000000170 0.000000087 35 1 -0.000001024 -0.000000437 0.000000214 36 1 -0.000000293 0.000000090 -0.000000039 37 1 0.000000904 -0.000000122 0.000000037 38 1 0.000000917 -0.000000155 0.000000057 39 1 0.000000959 -0.000000302 0.000000107 40 1 0.000000012 -0.000000391 0.000000167 41 1 -0.000000019 -0.000000239 0.000000112 42 1 -0.000000353 0.000000514 -0.000000244 43 1 0.000000029 0.000000595 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001024 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000023 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 88 DE= 4.50D-11 DEPred=-6.22D-12 R=-7.24D+00 Trust test=-7.24D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00074 0.00264 0.00533 0.00607 0.00868 Eigenvalues --- 0.01140 0.01394 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01886 0.01984 0.02026 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02153 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02210 Eigenvalues --- 0.02265 0.02323 0.02352 0.02448 0.02479 Eigenvalues --- 0.02498 0.03478 0.04623 0.05300 0.05542 Eigenvalues --- 0.05759 0.06303 0.06419 0.07278 0.07552 Eigenvalues --- 0.08164 0.08294 0.09360 0.12642 0.14050 Eigenvalues --- 0.15144 0.15568 0.15871 0.15902 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16041 0.16146 Eigenvalues --- 0.16495 0.16616 0.19600 0.21645 0.22034 Eigenvalues --- 0.22949 0.23193 0.23278 0.23639 0.23679 Eigenvalues --- 0.24013 0.24556 0.24878 0.24933 0.24953 Eigenvalues --- 0.25157 0.25286 0.25885 0.26052 0.26185 Eigenvalues --- 0.27734 0.31869 0.33156 0.33923 0.34402 Eigenvalues --- 0.34582 0.34925 0.35051 0.35270 0.35298 Eigenvalues --- 0.35317 0.35411 0.35501 0.35534 0.35835 Eigenvalues --- 0.36051 0.36099 0.36720 0.37270 0.40215 Eigenvalues --- 0.40921 0.41138 0.41790 0.42276 0.42486 Eigenvalues --- 0.43327 0.43998 0.44946 0.45410 0.45622 Eigenvalues --- 0.45800 0.46183 0.46635 0.47095 0.48658 Eigenvalues --- 0.48821 0.51167 0.51924 0.52281 0.53107 Eigenvalues --- 0.53947 0.54355 0.54654 0.56038 0.57931 Eigenvalues --- 0.60390 0.67553 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.80134847D-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: 0.39699 0.60301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.00000 2.10388 A60 2.07340 0.00000 -0.00000 0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 -0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 -0.00000 0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 0.00000 2.10528 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 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0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00000 -0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26744 D50 -0.86609 -0.00000 -0.00000 -0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 -0.00004 0.00000 -0.00004 -2.96712 D80 0.17261 -0.00000 -0.00004 0.00000 -0.00004 0.17257 D81 0.19368 -0.00000 -0.00004 0.00000 -0.00004 0.19364 D82 -2.94981 -0.00000 -0.00004 0.00000 -0.00004 -2.94985 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.395322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083846 7.408587 1.301453 3 9 0 3.023839 10.139020 4.855566 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790328 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570608 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178041 15.967688 11 6 0 4.855793 7.563843 1.423998 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483153 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191950 17 6 0 0.638648 8.094485 2.203738 18 6 0 0.638879 9.495157 2.177025 19 6 0 1.427181 10.145330 3.095520 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215240 6.443641 12.212624 27 6 0 0.857600 6.921031 13.464290 28 6 0 0.557677 8.280373 13.629492 29 6 0 0.622573 9.153158 12.534086 30 6 0 0.980686 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574571 5.079714 3.334967 34 1 0 1.295447 6.306355 3.159610 35 1 0 -0.023166 10.010610 1.482528 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460627 5.391819 12.104698 39 1 0 0.812964 6.251910 14.317338 40 1 0 0.390635 10.204677 12.668836 41 1 0 1.034878 9.330064 10.431273 42 1 0 4.729541 8.509730 5.044909 43 1 0 5.000983 6.799677 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586173 11.713422 11.598238 11 C 7.237123 4.943598 4.665110 4.555450 5.105846 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568788 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278001 26 C 4.687197 11.030521 8.429304 7.306326 7.219092 27 C 6.065418 12.208957 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301522 9.129897 9.028254 29 C 6.313870 11.389232 8.105411 8.394263 8.303381 30 C 5.003751 10.120484 6.907149 7.009426 6.932587 31 C 8.190933 13.688708 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094002 38 H 4.398594 11.097876 8.805082 7.151994 7.071875 39 H 6.757445 13.097917 10.465311 9.435296 9.331052 40 H 7.149426 11.715829 8.245318 9.025123 8.935050 41 H 4.950278 9.396661 5.974855 6.570534 6.508313 42 H 4.901825 6.196344 2.366402 3.300646 4.063062 43 H 3.913204 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632834 12.978981 17 C 4.610842 4.169325 4.327231 6.712184 13.826954 18 C 5.335296 4.362100 4.820891 6.961696 13.814757 19 C 5.412010 3.913242 4.400701 6.210330 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201355 35 H 6.133680 5.251468 5.824785 7.895460 14.509342 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696734 3.344740 7.698455 38 H 11.127167 10.485726 9.398097 4.066489 5.633198 39 H 13.402275 12.556035 11.561418 5.818869 3.484594 40 H 12.634961 11.193341 10.588995 4.856646 3.491354 41 H 10.162363 8.782738 8.145450 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643650 3.527633 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624607 5.689302 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703046 11.343872 9.339621 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995005 10.981004 8.733576 7.926247 8.588409 30 C 10.654054 9.608267 7.394731 6.553236 7.256775 31 C 14.330735 13.194678 10.999235 10.223307 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415875 9.845810 8.110187 7.328412 8.435421 39 H 13.575856 12.131048 10.206433 9.435258 10.422348 40 H 12.383781 11.525598 9.208670 8.423840 8.950408 41 H 9.942331 9.061684 6.785469 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742094 6.165854 5.524377 4.314032 23 C 6.509098 7.736553 8.337996 7.848751 6.698768 24 C 6.612692 7.740261 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218841 8.503291 7.447993 26 C 9.070626 10.160489 10.505102 9.842205 8.768885 27 C 10.293115 11.323646 11.579132 10.873450 9.851290 28 C 10.502775 11.427553 11.517000 10.733065 9.795338 29 C 9.532315 10.384466 10.362719 9.524617 8.637411 30 C 8.201823 9.107611 9.154041 8.336017 7.386554 31 C 11.862273 12.741436 12.770132 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368899 8.601695 9.281313 8.861146 7.728432 38 H 9.134986 10.296070 10.773641 10.186377 9.068255 39 H 11.194570 12.254174 12.567265 11.893914 10.855601 40 H 9.929290 10.678609 10.518704 9.629451 8.837175 41 H 7.500184 8.329225 8.265390 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890118 7.081463 43 H 2.828948 3.538339 5.256500 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528233 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054410 10.332278 10.679864 9.820278 8.468725 35 H 11.375054 12.404993 12.283315 11.103564 9.947073 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892100 4.220927 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547363 8.565568 7.282978 43 H 7.731385 8.995353 9.398644 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494642 5.436345 6.991741 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331818 7.063745 10.222186 38 H 4.581906 12.432696 9.311404 8.993234 11.677558 39 H 2.669250 14.558625 11.667742 11.168288 13.399973 40 H 2.672855 13.185773 11.440790 10.317024 11.195641 41 H 4.600288 10.766875 8.997359 7.879581 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381395 10.315777 8.934384 43 H 3.403370 6.086133 7.641367 9.793960 9.193222 41 42 43 41 H 0.000000 42 H 6.583039 0.000000 43 H 6.829257 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159665643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710003065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2282 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 0.000000001 -0.000000032 2 9 -0.000000488 -0.000000443 0.000000205 3 9 -0.000000749 0.000000155 -0.000000102 4 8 0.000000168 0.000000100 -0.000000059 5 1 0.000000221 -0.000000065 0.000000034 6 7 -0.000000220 0.000000543 -0.000000242 7 7 -0.000000528 0.000000565 -0.000000244 8 7 -0.000000244 0.000000516 -0.000000234 9 7 0.000000142 -0.000000102 0.000000059 10 7 0.000000512 -0.000000491 0.000000230 11 6 -0.000000507 0.000000576 -0.000000253 12 6 -0.000000062 0.000000520 -0.000000241 13 6 -0.000000152 0.000000471 -0.000000207 14 6 -0.000000132 0.000000124 -0.000000047 15 6 -0.000000353 0.000000051 0.000000005 16 6 -0.000000313 -0.000000167 0.000000069 17 6 -0.000000555 -0.000000325 0.000000136 18 6 -0.000000837 -0.000000305 0.000000134 19 6 -0.000000839 -0.000000127 0.000000127 20 6 -0.000000624 0.000000025 0.000000024 21 6 -0.000000086 0.000000086 -0.000000008 22 6 0.000000181 0.000000024 -0.000000040 23 6 0.000000658 -0.000000058 0.000000046 24 6 0.000000422 -0.000000088 0.000000048 25 6 0.000000454 -0.000000187 0.000000058 26 6 0.000000734 -0.000000203 0.000000080 27 6 0.000000759 -0.000000294 0.000000121 28 6 0.000000486 -0.000000344 0.000000135 29 6 0.000000199 -0.000000341 0.000000123 30 6 0.000000178 -0.000000263 0.000000126 31 6 0.000000504 -0.000000430 0.000000190 32 1 -0.000000699 0.000000595 -0.000000261 33 1 0.000000179 0.000000510 -0.000000234 34 1 -0.000000085 -0.000000175 0.000000077 35 1 -0.000001010 -0.000000420 0.000000196 36 1 -0.000000292 0.000000081 -0.000000038 37 1 0.000000899 -0.000000137 0.000000048 38 1 0.000000941 -0.000000162 0.000000060 39 1 0.000000970 -0.000000301 0.000000125 40 1 -0.000000004 -0.000000388 0.000000173 41 1 -0.000000036 -0.000000251 0.000000119 42 1 -0.000000363 0.000000536 -0.000000236 43 1 0.000000023 0.000000588 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001010 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 89 DE= -3.32D-11 DEPred=-9.40D-12 R= 3.53D+00 Trust test= 3.53D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00067 0.00240 0.00537 0.00611 0.00882 Eigenvalues --- 0.01142 0.01394 0.01522 0.01591 0.01794 Eigenvalues --- 0.01827 0.01884 0.01995 0.02030 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02152 0.02168 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02212 Eigenvalues --- 0.02269 0.02325 0.02349 0.02449 0.02478 Eigenvalues --- 0.02498 0.03484 0.04632 0.05299 0.05543 Eigenvalues --- 0.05780 0.06300 0.06423 0.07296 0.07557 Eigenvalues --- 0.08164 0.08293 0.09362 0.12652 0.14053 Eigenvalues --- 0.15211 0.15575 0.15872 0.15912 0.15978 Eigenvalues --- 0.15997 0.16007 0.16024 0.16041 0.16144 Eigenvalues --- 0.16493 0.16645 0.19624 0.21672 0.22036 Eigenvalues --- 0.22959 0.23216 0.23281 0.23639 0.23684 Eigenvalues --- 0.24011 0.24558 0.24875 0.24923 0.24959 Eigenvalues --- 0.25161 0.25291 0.25887 0.26074 0.26190 Eigenvalues --- 0.27743 0.31858 0.33136 0.33958 0.34397 Eigenvalues --- 0.34595 0.34924 0.35070 0.35271 0.35300 Eigenvalues --- 0.35316 0.35413 0.35492 0.35536 0.35836 Eigenvalues --- 0.36054 0.36106 0.36712 0.37324 0.40198 Eigenvalues --- 0.40957 0.41130 0.41808 0.42281 0.42488 Eigenvalues --- 0.43324 0.43992 0.44950 0.45411 0.45644 Eigenvalues --- 0.45801 0.46184 0.46641 0.47114 0.48655 Eigenvalues --- 0.48828 0.51166 0.51936 0.52276 0.53108 Eigenvalues --- 0.53946 0.54256 0.54616 0.56037 0.57876 Eigenvalues --- 0.60382 0.67645 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.13714381D-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: 0.60363 0.39637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 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0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 -0.00000 0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 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-0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.914665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083843 7.408595 1.301448 3 9 0 3.023843 10.139020 4.855566 4 8 0 2.705917 5.902439 5.080487 5 1 0 1.752996 5.744108 5.047657 6 7 0 4.790326 6.209161 1.518912 7 7 0 4.790074 8.214291 2.570609 8 7 0 4.681792 7.206339 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112506 9.178038 15.967690 11 6 0 4.855795 7.563838 1.423999 12 6 0 4.670870 6.022910 2.818364 13 6 0 4.425363 7.483149 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389152 3.191947 17 6 0 0.638651 8.094492 2.203735 18 6 0 0.638886 9.495164 2.177022 19 6 0 1.427188 10.145335 3.095518 20 6 0 2.153029 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215259 6.443645 12.212627 27 6 0 0.857619 6.921034 13.464294 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622555 9.153154 12.534084 30 6 0 0.980669 8.665578 11.286986 31 6 0 0.188210 8.776318 14.918943 32 1 0 4.962246 8.086599 0.483651 33 1 0 4.574563 5.079709 3.334968 34 1 0 1.295444 6.306360 3.159607 35 1 0 -0.023156 10.010618 1.482524 36 1 0 2.585215 8.898027 6.640207 37 1 0 1.578056 4.605299 10.009650 38 1 0 1.460662 5.391826 12.104703 39 1 0 0.812998 6.251914 14.317344 40 1 0 0.390603 10.204670 12.668832 41 1 0 1.034847 9.330059 10.431268 42 1 0 4.729541 8.509725 5.044911 43 1 0 5.000978 6.799671 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165631 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222802 10 N 9.350052 14.772623 11.586175 11.713421 11.598237 11 C 7.237122 4.943596 4.665111 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407889 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524887 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030532 8.429301 7.306325 7.219094 27 C 6.065417 12.208967 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028253 29 C 6.313870 11.389231 8.105415 8.394263 8.303378 30 C 5.003751 10.120482 6.907153 7.009426 6.932583 31 C 8.190932 13.688712 10.543686 10.554300 10.444384 32 H 8.269702 5.156695 5.204179 5.567089 6.051173 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417098 2.022427 35 H 8.148650 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298019 7.699152 5.220276 5.094003 38 H 4.398593 11.097891 8.805077 7.151993 7.071879 39 H 6.757445 13.097931 10.465308 9.435296 9.331054 40 H 7.149425 11.715824 8.245325 9.025123 8.935045 41 H 4.950277 9.396654 5.974862 6.570534 6.508307 42 H 4.901822 6.196343 2.366402 3.300646 4.063062 43 H 3.913199 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712186 13.826958 18 C 5.335295 4.362099 4.820891 6.961699 13.814763 19 C 5.412009 3.913242 4.400700 6.210332 12.999966 20 C 4.899346 3.272983 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277927 10.434702 9.440926 3.712325 4.831186 27 C 12.596233 11.653715 10.710031 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139663 10.840688 10.125599 4.214260 3.511493 30 C 10.768600 9.523154 8.776189 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862062 4.024867 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895463 14.509349 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127159 10.485716 9.398086 4.066487 5.633199 39 H 13.402270 12.556028 11.561410 5.818867 3.484594 40 H 12.634966 11.193349 10.589002 4.856648 3.491354 41 H 10.162368 8.782746 8.145458 2.467475 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883236 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441278 10.018505 8.097806 7.286558 8.287247 27 C 12.703043 11.343867 9.339615 8.545738 9.479462 28 C 12.959989 11.785373 9.625550 8.829254 9.615489 29 C 11.995008 10.981006 8.733580 7.926249 8.588410 30 C 10.654058 9.608269 7.394735 6.553238 7.256776 31 C 14.330735 13.194677 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955483 6.557266 5.689066 6.847423 38 H 11.415866 9.845801 8.110174 7.328409 8.435423 39 H 13.575850 12.131042 10.206424 9.435256 10.422351 40 H 12.383787 11.525602 9.208678 8.423843 8.950409 41 H 9.942338 9.061689 6.785478 5.939905 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509102 7.736558 8.338001 7.848755 6.698770 24 C 6.612695 7.740265 8.114286 7.460820 6.338334 25 C 7.918074 8.963332 9.218845 8.503295 7.447996 26 C 9.070632 10.160498 10.505111 9.842211 8.768887 27 C 10.293120 11.323654 11.579140 10.873455 9.851292 28 C 10.502778 11.427558 11.517005 10.733069 9.795341 29 C 9.532315 10.384466 10.362720 9.524620 8.637414 30 C 8.201823 9.107611 9.154041 8.336019 7.386556 31 C 11.862276 12.741441 12.770137 11.966731 11.077670 32 H 4.597015 4.653195 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368904 8.601701 9.281318 8.861149 7.728435 38 H 9.134994 10.296081 10.773651 10.186383 9.068257 39 H 11.194577 12.254184 12.567275 11.893920 10.855604 40 H 9.929288 10.678607 10.518703 9.629453 8.837177 41 H 7.500180 8.329220 8.265387 7.391336 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310906 6.641692 8.012570 35 H 6.067219 7.165131 9.292814 9.036998 10.083749 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199336 4.841623 2.722701 2.742881 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954314 6.188698 5.904563 4.627129 3.408401 41 H 4.473336 3.765978 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081435 5.890116 7.081461 43 H 2.828947 3.538337 5.256495 5.446296 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422081 13.663952 13.865459 12.852369 11.528236 33 H 9.589478 10.945748 11.504646 10.809027 9.434465 34 H 9.054416 10.332283 10.679866 9.820276 8.468724 35 H 11.375065 12.405003 12.283322 11.103566 9.947074 36 H 6.241205 7.311720 7.303597 6.217307 4.921499 37 H 2.892101 4.220926 5.258384 5.288547 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245910 9.402220 9.547362 8.565574 7.282983 43 H 7.731375 8.995344 9.398641 8.628814 7.304435 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494649 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331814 7.063749 10.222193 38 H 4.581907 12.432689 9.311394 8.993243 11.677571 39 H 2.669250 14.558620 11.667735 11.168295 13.399986 40 H 2.672855 13.185779 11.440794 10.317020 11.195639 41 H 4.600288 10.766882 8.997363 7.879576 9.036734 42 H 10.871581 4.586750 3.835744 4.494687 6.126288 43 H 10.777102 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589293 2.240905 0.000000 39 H 8.311504 4.674707 2.460691 0.000000 40 H 6.547362 6.311437 4.962533 4.303520 0.000000 41 H 4.118548 4.774536 4.300161 4.962437 2.487304 42 H 2.700720 7.058685 8.381381 10.315767 8.934394 43 H 3.403371 6.086128 7.641350 9.793948 9.193230 41 42 43 41 H 0.000000 42 H 6.583051 0.000000 43 H 6.829268 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159338792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709676118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2333 1509. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000004 -0.000000006 2 9 -0.000000480 -0.000000436 0.000000216 3 9 -0.000000696 0.000000196 -0.000000059 4 8 0.000000184 0.000000127 -0.000000054 5 1 0.000000191 -0.000000087 0.000000032 6 7 -0.000000219 0.000000561 -0.000000256 7 7 -0.000000534 0.000000538 -0.000000244 8 7 -0.000000245 0.000000532 -0.000000232 9 7 0.000000158 -0.000000037 0.000000000 10 7 0.000000521 -0.000000498 0.000000208 11 6 -0.000000505 0.000000569 -0.000000252 12 6 -0.000000056 0.000000535 -0.000000237 13 6 -0.000000180 0.000000464 -0.000000214 14 6 -0.000000079 0.000000192 -0.000000089 15 6 -0.000000373 -0.000000040 0.000000004 16 6 -0.000000300 -0.000000154 0.000000087 17 6 -0.000000531 -0.000000275 0.000000146 18 6 -0.000000819 -0.000000277 0.000000170 19 6 -0.000000909 -0.000000184 0.000000037 20 6 -0.000000676 0.000000007 -0.000000008 21 6 -0.000000082 0.000000083 -0.000000057 22 6 0.000000159 0.000000005 0.000000020 23 6 0.000000665 -0.000000119 0.000000027 24 6 0.000000424 -0.000000120 0.000000043 25 6 0.000000445 -0.000000197 0.000000094 26 6 0.000000726 -0.000000219 0.000000088 27 6 0.000000746 -0.000000298 0.000000119 28 6 0.000000482 -0.000000353 0.000000162 29 6 0.000000204 -0.000000322 0.000000150 30 6 0.000000193 -0.000000251 0.000000100 31 6 0.000000496 -0.000000421 0.000000210 32 1 -0.000000700 0.000000591 -0.000000257 33 1 0.000000181 0.000000500 -0.000000230 34 1 -0.000000087 -0.000000160 0.000000076 35 1 -0.000000990 -0.000000441 0.000000225 36 1 -0.000000293 0.000000091 -0.000000033 37 1 0.000000898 -0.000000134 0.000000048 38 1 0.000000930 -0.000000162 0.000000058 39 1 0.000000960 -0.000000302 0.000000124 40 1 0.000000002 -0.000000373 0.000000175 41 1 -0.000000025 -0.000000239 0.000000106 42 1 -0.000000362 0.000000527 -0.000000235 43 1 0.000000032 0.000000583 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000990 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000009 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 90 DE= 1.18D-11 DEPred=-2.91D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00264 0.00536 0.00609 0.00874 Eigenvalues --- 0.01142 0.01394 0.01520 0.01592 0.01794 Eigenvalues --- 0.01827 0.01883 0.01989 0.02027 0.02062 Eigenvalues --- 0.02062 0.02124 0.02130 0.02152 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02211 Eigenvalues --- 0.02262 0.02323 0.02351 0.02449 0.02479 Eigenvalues --- 0.02499 0.03482 0.04622 0.05301 0.05544 Eigenvalues --- 0.05768 0.06305 0.06421 0.07289 0.07558 Eigenvalues --- 0.08164 0.08299 0.09362 0.12648 0.14049 Eigenvalues --- 0.15171 0.15574 0.15875 0.15902 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16041 0.16148 Eigenvalues --- 0.16505 0.16625 0.19622 0.21646 0.22034 Eigenvalues --- 0.22955 0.23203 0.23280 0.23639 0.23680 Eigenvalues --- 0.24014 0.24560 0.24881 0.24937 0.24956 Eigenvalues --- 0.25161 0.25289 0.25885 0.26059 0.26198 Eigenvalues --- 0.27747 0.31882 0.33149 0.33918 0.34403 Eigenvalues --- 0.34576 0.34928 0.35058 0.35270 0.35298 Eigenvalues --- 0.35316 0.35411 0.35499 0.35535 0.35838 Eigenvalues --- 0.36050 0.36098 0.36743 0.37300 0.40198 Eigenvalues --- 0.40952 0.41127 0.41810 0.42279 0.42489 Eigenvalues --- 0.43330 0.44002 0.44948 0.45408 0.45666 Eigenvalues --- 0.45795 0.46178 0.46639 0.47104 0.48676 Eigenvalues --- 0.48836 0.51186 0.51935 0.52285 0.53106 Eigenvalues --- 0.53960 0.54366 0.54653 0.56036 0.57937 Eigenvalues --- 0.60402 0.67578 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.05928120D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.49379218D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 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2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00003 -0.00003 -2.96714 D80 0.17259 -0.00000 0.00000 -0.00003 -0.00003 0.17256 D81 0.19365 -0.00000 0.00000 -0.00003 -0.00003 0.19362 D82 -2.94983 -0.00000 0.00000 -0.00003 -0.00003 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.387312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083848 7.408579 1.301455 3 9 0 3.023834 10.139021 4.855565 4 8 0 2.705929 5.902438 5.080489 5 1 0 1.753009 5.744102 5.047657 6 7 0 4.790331 6.209170 1.518910 7 7 0 4.790070 8.214300 2.570606 8 7 0 4.681794 7.206348 3.464338 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112504 9.178044 15.967687 11 6 0 4.855792 7.563848 1.423997 12 6 0 4.670879 6.022919 2.818362 13 6 0 4.425366 7.483157 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135559 16 6 0 1.313788 7.389143 3.191951 17 6 0 0.638645 8.094479 2.203740 18 6 0 0.638873 9.495151 2.177027 19 6 0 1.427174 10.145327 3.095521 20 6 0 2.153021 9.479380 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754872 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215223 6.443638 12.212621 27 6 0 0.857584 6.921029 13.464286 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622589 9.153161 12.534089 30 6 0 0.980702 8.665584 11.286991 31 6 0 0.188210 8.776322 14.918941 32 1 0 4.962240 8.086609 0.483648 33 1 0 4.574577 5.079718 3.334966 34 1 0 1.295450 6.306351 3.159611 35 1 0 -0.023174 10.010602 1.482531 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578061 4.605297 10.009649 38 1 0 1.460596 5.391813 12.104693 39 1 0 0.812934 6.251905 14.317332 40 1 0 0.390665 10.204683 12.668841 41 1 0 1.034906 9.330069 10.431278 42 1 0 4.729540 8.509735 5.044908 43 1 0 5.000986 6.799682 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024290 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632644 8 N 5.317811 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350054 14.772616 11.586171 11.713422 11.598239 11 C 7.237124 4.943599 4.665110 4.555450 5.105845 12 C 5.580280 5.179622 4.879061 2.998793 3.682588 13 C 4.263131 5.739335 3.002986 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407883 1.344088 4.111137 4.165860 3.854081 18 C 7.147742 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524878 6.629816 4.442438 4.359704 24 C 2.562703 8.665300 6.088161 4.896625 4.846889 25 C 3.993160 9.902536 7.084262 6.353100 6.278002 26 C 4.687197 11.030513 8.429306 7.306326 7.219090 27 C 6.065418 12.208950 9.442362 8.645344 8.545560 28 C 6.766602 12.375462 9.301521 9.129897 9.028255 29 C 6.313871 11.389235 8.105407 8.394263 8.303384 30 C 5.003752 10.120487 6.907145 7.009426 6.932590 31 C 8.190934 13.688705 10.543683 10.554301 10.444386 32 H 8.269704 5.156697 5.204178 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629880 37 H 2.431806 9.298009 7.699152 5.220276 5.094001 38 H 4.398594 11.097864 8.805087 7.151995 7.071871 39 H 6.757446 13.097906 10.465313 9.435297 9.331049 40 H 7.149427 11.715836 8.245312 9.025123 8.935055 41 H 4.950279 9.396670 5.974849 6.570534 6.508318 42 H 4.901826 6.196344 2.366401 3.300646 4.063061 43 H 3.913206 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383944 5.632832 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961694 13.814754 19 C 5.412010 3.913242 4.400701 6.210328 12.999958 20 C 4.899347 3.272983 3.448522 5.075147 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277935 10.434712 9.440937 3.712327 4.831186 27 C 12.596240 11.653723 10.710040 4.854143 3.507450 28 C 12.995055 11.841303 11.022352 5.056574 2.592704 29 C 12.139659 10.840679 10.125592 4.214258 3.511493 30 C 10.768596 9.523146 8.776182 2.830227 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201355 35 H 6.133681 5.251469 5.824785 7.895457 14.509338 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870245 7.696735 3.344740 7.698458 38 H 11.127174 10.485735 9.398106 4.066492 5.633198 39 H 13.402280 12.556041 11.561424 5.818870 3.484595 40 H 12.634957 11.193334 10.588989 4.856644 3.491354 41 H 10.162359 8.782730 8.145443 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242778 2.081802 4.627144 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624609 5.689303 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441286 10.018515 8.097819 7.286561 8.287243 27 C 12.703049 11.343876 9.339625 8.545740 9.479457 28 C 12.959989 11.785375 9.625552 8.829253 9.615485 29 C 11.995002 10.981002 8.733572 7.926246 8.588408 30 C 10.654051 9.608265 7.394726 6.553235 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557270 5.689066 6.847419 38 H 11.415882 9.845818 8.110197 7.328416 8.435419 39 H 13.575861 12.131054 10.206440 9.435260 10.422345 40 H 12.383775 11.525593 9.208663 8.423838 8.950408 41 H 9.942325 9.061679 6.785460 5.939899 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509096 7.736550 8.337993 7.848749 6.698767 24 C 6.612690 7.740259 8.114279 7.460815 6.338331 25 C 7.918069 8.963325 9.218838 8.503289 7.447992 26 C 9.070621 10.160483 10.505096 9.842201 8.768884 27 C 10.293110 11.323640 11.579126 10.873446 9.851288 28 C 10.502774 11.427551 11.516997 10.733062 9.795336 29 C 9.532316 10.384468 10.362719 9.524616 8.637409 30 C 8.201824 9.107613 9.154042 8.336016 7.386553 31 C 11.862272 12.741434 12.770129 11.966724 11.077665 32 H 4.597017 4.653197 4.852115 4.853544 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368897 8.601692 9.281310 8.861143 7.728431 38 H 9.134979 10.296061 10.773633 10.186373 9.068255 39 H 11.194564 12.254165 12.567257 11.893909 10.855599 40 H 9.929293 10.678614 10.518707 9.629451 8.837173 41 H 7.500188 8.329231 8.265395 7.391337 6.490449 42 H 4.044321 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942859 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892986 4.636603 6.310901 6.641688 8.012566 35 H 6.067217 7.165126 9.292805 9.036990 10.083739 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890120 7.081464 43 H 2.828948 3.538340 5.256503 5.446302 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422088 13.663958 13.865458 12.852362 11.528230 33 H 9.589488 10.945757 11.504649 10.809024 9.434462 34 H 9.054405 10.332274 10.679863 9.820280 8.468728 35 H 11.375047 12.404985 12.283311 11.103565 9.947075 36 H 6.241209 7.311722 7.303595 6.217301 4.921493 37 H 2.892099 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245925 9.402232 9.547363 8.565563 7.282972 43 H 7.731393 8.995360 9.398645 8.628806 7.304426 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494638 5.436347 6.991742 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590166 10.691907 7.331819 7.063743 10.222183 38 H 4.581906 12.432703 9.311411 8.993227 11.677547 39 H 2.669250 14.558629 11.667748 11.168282 13.399963 40 H 2.672855 13.185767 11.440787 10.317028 11.195645 41 H 4.600288 10.766870 8.997355 7.879587 9.036744 42 H 10.871581 4.586750 3.835744 4.494687 6.126290 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589302 2.240896 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311445 4.962533 4.303520 0.000000 41 H 4.118536 4.774543 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381408 10.315786 8.934374 43 H 3.403369 6.086136 7.641381 9.793970 9.193213 41 42 43 41 H 0.000000 42 H 6.583027 0.000000 43 H 6.829246 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159713373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710050885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3429 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 0.000000021 -0.000000028 2 9 -0.000000496 -0.000000450 0.000000195 3 9 -0.000000738 0.000000165 -0.000000093 4 8 0.000000192 0.000000126 -0.000000062 5 1 0.000000194 -0.000000071 0.000000038 6 7 -0.000000221 0.000000547 -0.000000242 7 7 -0.000000535 0.000000569 -0.000000233 8 7 -0.000000233 0.000000524 -0.000000247 9 7 0.000000148 -0.000000097 0.000000062 10 7 0.000000517 -0.000000496 0.000000219 11 6 -0.000000505 0.000000562 -0.000000240 12 6 -0.000000070 0.000000520 -0.000000234 13 6 -0.000000156 0.000000479 -0.000000210 14 6 -0.000000141 0.000000101 -0.000000041 15 6 -0.000000346 0.000000039 0.000000003 16 6 -0.000000311 -0.000000178 0.000000069 17 6 -0.000000549 -0.000000307 0.000000150 18 6 -0.000000846 -0.000000339 0.000000123 19 6 -0.000000845 -0.000000077 0.000000121 20 6 -0.000000617 -0.000000003 0.000000031 21 6 -0.000000087 0.000000081 0.000000008 22 6 0.000000193 0.000000011 -0.000000046 23 6 0.000000662 -0.000000072 0.000000036 24 6 0.000000422 -0.000000086 0.000000032 25 6 0.000000452 -0.000000187 0.000000069 26 6 0.000000733 -0.000000199 0.000000090 27 6 0.000000750 -0.000000266 0.000000119 28 6 0.000000490 -0.000000351 0.000000132 29 6 0.000000199 -0.000000356 0.000000151 30 6 0.000000173 -0.000000266 0.000000126 31 6 0.000000506 -0.000000433 0.000000174 32 1 -0.000000699 0.000000597 -0.000000264 33 1 0.000000181 0.000000505 -0.000000237 34 1 -0.000000086 -0.000000172 0.000000077 35 1 -0.000001013 -0.000000414 0.000000191 36 1 -0.000000293 0.000000075 -0.000000039 37 1 0.000000896 -0.000000132 0.000000050 38 1 0.000000946 -0.000000165 0.000000056 39 1 0.000000969 -0.000000299 0.000000122 40 1 -0.000000003 -0.000000390 0.000000172 41 1 -0.000000034 -0.000000247 0.000000113 42 1 -0.000000363 0.000000540 -0.000000238 43 1 0.000000023 0.000000585 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 91 DE= 4.55D-12 DEPred=-1.39D-12 R=-3.28D+00 Trust test=-3.28D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00245 0.00536 0.00610 0.00879 Eigenvalues --- 0.01140 0.01394 0.01522 0.01591 0.01794 Eigenvalues --- 0.01827 0.01884 0.01993 0.02029 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02152 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02202 0.02212 Eigenvalues --- 0.02267 0.02324 0.02349 0.02449 0.02479 Eigenvalues --- 0.02498 0.03486 0.04632 0.05299 0.05543 Eigenvalues --- 0.05781 0.06304 0.06424 0.07298 0.07550 Eigenvalues --- 0.08164 0.08296 0.09362 0.12648 0.14045 Eigenvalues --- 0.15181 0.15579 0.15876 0.15909 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16041 0.16145 Eigenvalues --- 0.16494 0.16642 0.19613 0.21662 0.22037 Eigenvalues --- 0.22956 0.23216 0.23282 0.23640 0.23683 Eigenvalues --- 0.24013 0.24559 0.24880 0.24928 0.24956 Eigenvalues --- 0.25164 0.25295 0.25887 0.26071 0.26204 Eigenvalues --- 0.27754 0.31864 0.33136 0.33962 0.34399 Eigenvalues --- 0.34598 0.34925 0.35069 0.35271 0.35300 Eigenvalues --- 0.35316 0.35412 0.35494 0.35535 0.35841 Eigenvalues --- 0.36057 0.36110 0.36722 0.37318 0.40223 Eigenvalues --- 0.40953 0.41128 0.41813 0.42280 0.42489 Eigenvalues --- 0.43352 0.43994 0.44951 0.45407 0.45662 Eigenvalues --- 0.45796 0.46185 0.46644 0.47127 0.48678 Eigenvalues --- 0.48841 0.51179 0.51929 0.52275 0.53109 Eigenvalues --- 0.53963 0.54253 0.54613 0.56035 0.57846 Eigenvalues --- 0.60388 0.67645 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.17629844D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.49295909D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 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0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00007 0.00007 -2.96706 D80 0.17256 0.00000 0.00000 0.00007 0.00007 0.17263 D81 0.19362 0.00000 0.00000 0.00008 0.00008 0.19370 D82 -2.94987 0.00000 0.00000 0.00008 0.00008 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.605475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190889 5.320777 7.767730 2 9 0 -0.083831 7.408620 1.301432 3 9 0 3.023855 10.139019 4.855570 4 8 0 2.705896 5.902441 5.080486 5 1 0 1.752974 5.744118 5.047655 6 7 0 4.790316 6.209147 1.518917 7 7 0 4.790080 8.214277 2.570615 8 7 0 4.681787 7.206326 3.464345 9 7 0 1.891358 7.702494 8.786326 10 7 0 -0.112506 9.178029 15.967695 11 6 0 4.855797 7.563824 1.424005 12 6 0 4.670856 6.022897 2.818368 13 6 0 4.425356 7.483137 4.851305 14 6 0 2.925391 7.294826 5.180925 15 6 0 2.069769 8.089623 4.135554 16 6 0 1.313789 7.389165 3.191939 17 6 0 0.638664 8.094511 2.203723 18 6 0 0.638911 9.495183 2.177010 19 6 0 1.427212 10.145347 3.095511 20 6 0 2.153041 9.479390 4.039605 21 6 0 2.572266 7.821419 6.510673 22 6 0 2.210258 7.097099 7.635760 23 6 0 1.754864 5.480951 9.399413 24 6 0 1.646970 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215316 6.443654 12.212639 27 6 0 0.857676 6.921041 13.464306 28 6 0 0.557679 8.280368 13.629497 29 6 0 0.622503 9.153142 12.534078 30 6 0 0.980617 8.665569 11.286979 31 6 0 0.188211 8.776311 14.918948 32 1 0 4.962255 8.086584 0.483657 33 1 0 4.574540 5.079696 3.334971 34 1 0 1.295438 6.306373 3.159598 35 1 0 -0.023122 10.010643 1.482506 36 1 0 2.585211 8.898028 6.640207 37 1 0 1.578047 4.605303 10.009651 38 1 0 1.460765 5.391845 12.104721 39 1 0 0.813098 6.251928 14.317365 40 1 0 0.390509 10.204649 12.668819 41 1 0 1.034754 9.330044 10.431254 42 1 0 4.729542 8.509711 5.044916 43 1 0 5.000964 6.799654 5.480937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165644 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797293 4.932789 4.254443 0.000000 5 H 2.787436 4.492061 4.578995 0.966543 0.000000 6 N 6.825972 5.024276 5.449544 4.138073 4.679069 7 N 6.491390 5.100483 3.470620 3.998482 4.632648 8 N 5.317800 5.237388 3.644851 2.866387 3.636327 9 N 2.607649 7.746701 4.761307 4.199633 4.222801 10 N 9.350050 14.772640 11.586181 11.713419 11.598234 11 C 7.237116 4.943586 4.665113 4.555449 5.105848 12 C 5.580268 5.179612 4.879064 2.998792 3.682590 13 C 4.263119 5.739331 3.002987 2.346842 3.194427 14 C 3.335854 4.911093 2.864435 1.413153 1.948594 15 C 4.568795 3.624087 2.372494 2.466033 2.536471 16 C 5.097588 2.351114 3.640562 2.777575 2.518481 17 C 6.407900 1.344088 4.111137 4.165860 3.854087 18 C 7.147759 2.375444 3.643785 5.060671 4.853064 19 C 6.759387 3.604392 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861865 2.883499 2.397034 2.669615 22 C 1.781323 6.744154 4.200556 2.863965 2.956004 23 C 1.696514 8.524905 6.629815 4.442437 4.359708 24 C 2.562702 8.665324 6.088160 4.896623 4.846889 25 C 3.993158 9.902560 7.084263 6.353097 6.278001 26 C 4.687196 11.030566 8.429294 7.306323 7.219101 27 C 6.065416 12.209000 9.442354 8.645340 8.545568 28 C 6.766599 12.375487 9.301527 9.129894 9.028251 29 C 6.313868 11.389232 8.105426 8.394261 8.303369 30 C 5.003749 10.120481 6.907163 7.009424 6.932574 31 C 8.190930 13.688730 10.543691 10.554298 10.444381 32 H 8.269697 5.156683 5.204182 5.567088 6.051174 33 H 5.038777 5.591028 5.505778 2.686179 3.366894 34 H 4.796677 2.563223 4.533533 2.417098 2.022431 35 H 8.148664 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151801 2.217520 3.379474 3.629876 37 H 2.431807 9.298038 7.699151 5.220276 5.094007 38 H 4.398592 11.097937 8.805061 7.151988 7.071892 39 H 6.757445 13.097974 10.465299 9.435293 9.331064 40 H 7.149423 11.715813 8.245343 9.025122 8.935032 41 H 4.950275 9.396635 5.974882 6.570533 6.508291 42 H 4.901814 6.196340 2.366403 3.300646 4.063062 43 H 3.913186 6.610163 3.930827 2.496536 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965505 6.877468 6.029607 0.000000 10 N 15.544102 14.298459 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937940 15.453434 12 C 1.318156 2.208561 1.348298 6.794348 14.343646 13 C 3.586232 2.422630 1.437373 4.685472 12.125962 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217149 3.140806 2.837847 4.670266 12.080833 16 C 4.034561 3.626493 3.383939 5.632844 12.978995 17 C 4.610832 4.169318 4.327227 6.712197 13.826974 18 C 5.335286 4.362093 4.820887 6.961710 13.814782 19 C 5.412004 3.913238 4.400699 6.210341 12.999982 20 C 4.899344 3.272983 3.448522 5.075155 12.145076 21 C 5.695331 4.538402 3.756133 2.378313 9.923893 22 C 6.697830 5.793036 4.849855 1.338657 8.896439 23 C 8.476229 7.957141 6.838774 2.308628 7.765165 24 C 8.852581 7.979639 7.010173 1.343711 6.858037 25 C 10.272610 9.277843 8.369638 2.435455 5.388487 26 C 11.277912 10.434686 9.440908 3.712322 4.831186 27 C 12.596220 11.653702 10.710016 4.854139 3.507450 28 C 12.995050 11.841303 11.022348 5.056575 2.592704 29 C 12.139668 10.840700 10.125608 4.214264 3.511493 30 C 10.768605 9.523166 8.776199 2.830235 4.833904 31 C 14.398976 13.189936 12.404233 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860713 16.330948 33 H 2.149482 3.233619 2.133259 6.617840 14.083694 34 H 3.862054 4.024863 3.517122 5.827893 13.201365 35 H 6.133667 5.251460 5.824779 7.895477 14.509374 36 H 6.190330 4.678733 4.164564 2.552755 9.713810 37 H 9.218653 8.870237 7.696724 3.344740 7.698446 38 H 11.127135 10.485687 9.398054 4.066479 5.633199 39 H 13.402252 12.556008 11.561387 5.818864 3.484594 40 H 12.634978 11.193371 10.589021 4.856654 3.491354 41 H 10.162381 8.782771 8.145481 2.467484 5.656102 42 H 4.210577 2.492611 2.049219 4.764980 11.966586 43 H 4.011319 3.242777 2.081802 4.627133 11.906986 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200956 1.547257 0.000000 15 C 3.923125 3.573791 2.535530 1.567352 0.000000 16 C 3.962564 3.643644 3.527630 2.561685 1.397339 17 C 4.321320 4.574708 4.660741 3.838275 2.404175 18 C 4.698861 5.359542 5.053449 4.369562 2.803364 19 C 4.605800 5.252869 4.377104 3.836530 2.391771 20 C 4.220858 4.447263 3.131660 2.582917 1.395562 21 C 5.581672 4.612145 2.510354 1.473170 2.442464 22 C 6.767763 5.515045 3.578948 2.564513 3.640918 23 C 8.806888 7.218508 5.641415 4.738767 5.883243 24 C 8.974035 7.624599 5.689292 4.788989 5.792473 25 C 10.328733 9.050325 7.007727 6.153477 7.062426 26 C 11.441263 10.018489 8.097785 7.286553 8.287256 27 C 12.703031 11.343853 9.339597 8.545734 9.479471 28 C 12.959988 11.785368 9.625547 8.829254 9.615496 29 C 11.995017 10.981011 8.733591 7.926254 8.588415 30 C 10.654066 9.608275 7.394746 6.553242 7.256780 31 C 14.330735 13.194674 10.999233 10.223309 10.967834 32 H 1.081141 3.129632 4.441707 5.180735 4.658630 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155674 3.404445 3.747403 2.778407 2.175329 35 H 5.458406 6.302386 6.125851 5.454145 3.887052 36 H 5.843324 5.217542 2.930567 2.194422 2.681882 37 H 9.654523 7.955476 6.557258 5.689066 6.847430 38 H 11.415841 9.845773 8.110138 7.328398 8.435432 39 H 13.575832 12.131021 10.206398 9.435250 10.422362 40 H 12.383805 11.525615 9.208700 8.423851 8.950412 41 H 9.942356 9.061704 6.785505 5.939914 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400438 1.364419 0.000000 21 C 3.575557 4.728977 5.031897 4.286621 3.005128 22 C 4.542743 5.742105 6.165865 5.524386 4.314037 23 C 6.509114 7.736573 8.338016 7.848766 6.698776 24 C 6.612705 7.740279 8.114301 7.460831 6.338340 25 C 7.918084 8.963347 9.218862 8.503307 7.448002 26 C 9.070652 10.160525 10.505138 9.842228 8.768895 27 C 10.293139 11.323681 11.579167 10.873474 9.851300 28 C 10.502789 11.427573 11.517024 10.733084 9.795350 29 C 9.532317 10.384469 10.362727 9.524630 8.637422 30 C 8.201823 9.107612 9.154046 8.336027 7.386564 31 C 11.862287 12.741456 12.770156 11.966747 11.077680 32 H 4.597008 4.653185 4.852103 4.853537 4.740923 33 H 3.998324 5.085268 6.027153 5.968570 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905590 3.932129 2.699609 37 H 7.368916 8.601717 9.281334 8.861161 7.728441 38 H 9.135019 10.296117 10.773684 10.186401 9.068261 39 H 11.194602 12.254218 12.567309 11.893941 10.855612 40 H 9.929283 10.678601 10.518703 9.629460 8.837187 41 H 7.500171 8.329208 8.265380 7.391337 6.490459 42 H 4.044319 4.998005 5.092082 4.169037 2.930748 43 H 4.379760 5.607714 6.099944 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020960 4.729135 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265362 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104805 4.159749 3.782084 2.477236 1.402384 31 C 8.791735 7.742948 6.616575 5.695427 4.225873 32 H 6.489013 7.726910 9.826871 9.942854 11.273783 33 H 4.648788 5.306273 6.699928 7.282968 8.733566 34 H 3.892989 4.636612 6.310918 6.641702 8.012579 35 H 6.067224 7.165142 9.292833 9.037016 10.083769 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199325 4.841615 2.722705 2.742878 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954323 6.188703 5.904559 4.627130 3.408401 41 H 4.473348 3.765984 4.049540 2.664150 2.147983 42 H 2.697411 3.880043 6.081426 5.890108 7.081455 43 H 2.828946 3.538329 5.256481 5.446284 6.767956 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422068 13.663942 13.865459 12.852379 11.528245 33 H 9.589461 10.945732 11.504640 10.809030 9.434469 34 H 9.054436 10.332301 10.679874 9.820275 8.468721 35 H 11.375099 12.405038 12.283345 11.103575 9.947080 36 H 6.241199 7.311715 7.303599 6.217316 4.921509 37 H 2.892104 4.220926 5.258378 5.288538 4.298168 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245885 9.402199 9.547359 8.565589 7.283000 43 H 7.731344 8.995318 9.398634 8.628825 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926460 4.161933 0.000000 34 H 12.066849 4.875999 3.505425 0.000000 35 H 13.494673 5.436330 6.991735 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527122 5.885847 37 H 6.590155 10.691901 7.331806 7.063762 10.222213 38 H 4.581907 12.432665 9.311366 8.993270 11.677613 39 H 2.669250 14.558603 11.667714 11.168320 13.400029 40 H 2.672855 13.185797 11.440804 10.317012 11.195639 41 H 4.600288 10.766900 8.997376 7.879563 9.036725 42 H 10.871580 4.586750 3.835745 4.494684 6.126285 43 H 10.777096 5.160475 2.783032 4.400326 7.179090 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589279 2.240920 0.000000 39 H 8.311497 4.674711 2.460693 0.000000 40 H 6.547377 6.311426 4.962533 4.303520 0.000000 41 H 4.118567 4.774525 4.300161 4.962437 2.487305 42 H 2.700722 7.058677 8.381338 10.315737 8.934424 43 H 3.403372 6.086115 7.641298 9.793910 9.193255 41 42 43 41 H 0.000000 42 H 6.583087 0.000000 43 H 6.829299 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410390 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159365705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709702610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000070 0.000041 -0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3362 2664. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000000063 0.000000033 2 9 -0.000000451 -0.000000425 0.000000229 3 9 -0.000000719 0.000000163 -0.000000077 4 8 0.000000106 0.000000015 -0.000000099 5 1 0.000000274 -0.000000072 0.000000046 6 7 -0.000000179 0.000000562 -0.000000281 7 7 -0.000000515 0.000000508 -0.000000287 8 7 -0.000000334 0.000000473 -0.000000228 9 7 0.000000178 -0.000000066 -0.000000053 10 7 0.000000515 -0.000000482 0.000000236 11 6 -0.000000517 0.000000647 -0.000000305 12 6 -0.000000032 0.000000543 -0.000000189 13 6 -0.000000178 0.000000398 -0.000000165 14 6 0.000000020 0.000000387 -0.000000136 15 6 -0.000000333 -0.000000183 0.000000144 16 6 -0.000000326 -0.000000096 0.000000032 17 6 -0.000000566 -0.000000416 0.000000106 18 6 -0.000000808 -0.000000185 0.000000182 19 6 -0.000000863 -0.000000180 0.000000059 20 6 -0.000000678 0.000000114 -0.000000006 21 6 -0.000000148 0.000000081 -0.000000125 22 6 0.000000121 0.000000089 0.000000091 23 6 0.000000669 -0.000000036 0.000000008 24 6 0.000000406 -0.000000175 0.000000152 25 6 0.000000443 -0.000000200 0.000000058 26 6 0.000000749 -0.000000223 -0.000000001 27 6 0.000000731 -0.000000334 0.000000148 28 6 0.000000491 -0.000000360 0.000000131 29 6 0.000000216 -0.000000268 0.000000113 30 6 0.000000209 -0.000000307 0.000000091 31 6 0.000000481 -0.000000418 0.000000246 32 1 -0.000000699 0.000000591 -0.000000266 33 1 0.000000157 0.000000521 -0.000000203 34 1 -0.000000090 -0.000000172 0.000000093 35 1 -0.000001021 -0.000000449 0.000000228 36 1 -0.000000294 0.000000100 -0.000000041 37 1 0.000000905 -0.000000130 0.000000033 38 1 0.000000914 -0.000000151 0.000000068 39 1 0.000000957 -0.000000304 0.000000129 40 1 0.000000004 -0.000000374 0.000000182 41 1 -0.000000022 -0.000000236 0.000000117 42 1 -0.000000349 0.000000515 -0.000000246 43 1 0.000000031 0.000000598 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000029 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 92 DE= -4.55D-13 DEPred=-8.61D-12 R= 5.28D-02 Trust test= 5.28D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00064 0.00262 0.00535 0.00608 0.00874 Eigenvalues --- 0.01141 0.01394 0.01521 0.01592 0.01794 Eigenvalues --- 0.01827 0.01884 0.01989 0.02028 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02152 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02211 Eigenvalues --- 0.02263 0.02323 0.02352 0.02449 0.02480 Eigenvalues --- 0.02498 0.03485 0.04623 0.05300 0.05544 Eigenvalues --- 0.05769 0.06308 0.06421 0.07290 0.07554 Eigenvalues --- 0.08164 0.08298 0.09362 0.12648 0.14040 Eigenvalues --- 0.15173 0.15573 0.15874 0.15901 0.15978 Eigenvalues --- 0.15997 0.16007 0.16025 0.16041 0.16148 Eigenvalues --- 0.16505 0.16636 0.19620 0.21648 0.22034 Eigenvalues --- 0.22957 0.23199 0.23280 0.23636 0.23681 Eigenvalues --- 0.24014 0.24561 0.24882 0.24937 0.24951 Eigenvalues --- 0.25163 0.25293 0.25885 0.26068 0.26201 Eigenvalues --- 0.27761 0.31875 0.33151 0.33916 0.34402 Eigenvalues --- 0.34578 0.34926 0.35064 0.35271 0.35298 Eigenvalues --- 0.35316 0.35413 0.35498 0.35537 0.35841 Eigenvalues --- 0.36052 0.36097 0.36738 0.37283 0.40198 Eigenvalues --- 0.40967 0.41132 0.41834 0.42278 0.42489 Eigenvalues --- 0.43339 0.44004 0.44952 0.45402 0.45673 Eigenvalues --- 0.45791 0.46186 0.46640 0.47113 0.48656 Eigenvalues --- 0.48852 0.51189 0.51934 0.52282 0.53109 Eigenvalues --- 0.53980 0.54360 0.54633 0.56035 0.57904 Eigenvalues --- 0.60394 0.67580 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.13466180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45251 0.54749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53924 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.289457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190899 5.320775 7.767731 2 9 0 -0.083843 7.408598 1.301448 3 9 0 3.023845 10.139019 4.855567 4 8 0 2.705915 5.902439 5.080487 5 1 0 1.752994 5.744109 5.047657 6 7 0 4.790325 6.209159 1.518912 7 7 0 4.790075 8.214289 2.570609 8 7 0 4.681791 7.206338 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178037 15.967690 11 6 0 4.855795 7.563837 1.423999 12 6 0 4.670869 6.022909 2.818364 13 6 0 4.425362 7.483148 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135557 16 6 0 1.313788 7.389153 3.191947 17 6 0 0.638652 8.094494 2.203734 18 6 0 0.638888 9.495166 2.177022 19 6 0 1.427191 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215265 6.443646 12.212628 27 6 0 0.857625 6.921035 13.464295 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622550 9.153153 12.534083 30 6 0 0.980663 8.665577 11.286985 31 6 0 0.188209 8.776317 14.918943 32 1 0 4.962247 8.086598 0.483651 33 1 0 4.574561 5.079708 3.334968 34 1 0 1.295443 6.306362 3.159607 35 1 0 -0.023153 10.010621 1.482523 36 1 0 2.585215 8.898027 6.640207 37 1 0 1.578055 4.605300 10.009650 38 1 0 1.460672 5.391828 12.104705 39 1 0 0.813007 6.251916 14.317346 40 1 0 0.390593 10.204668 12.668830 41 1 0 1.034838 9.330057 10.431267 42 1 0 4.729542 8.509724 5.044911 43 1 0 5.000977 6.799669 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825978 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632646 8 N 5.317806 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772623 11.586176 11.713421 11.598236 11 C 7.237121 4.943596 4.665111 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911094 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853061 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524888 6.629816 4.442438 4.359705 24 C 2.562703 8.665309 6.088161 4.896625 4.846888 25 C 3.993159 9.902544 7.084263 6.353099 6.278001 26 C 4.687197 11.030534 8.429301 7.306325 7.219094 27 C 6.065417 12.208969 9.442359 8.645342 8.545562 28 C 6.766600 12.375470 9.301524 9.129896 9.028252 29 C 6.313869 11.389230 8.105416 8.394263 8.303377 30 C 5.003750 10.120481 6.907154 7.009426 6.932582 31 C 8.190932 13.688713 10.543687 10.554300 10.444383 32 H 8.269702 5.156695 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022427 35 H 8.148651 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298020 7.699152 5.220276 5.094003 38 H 4.398593 11.097894 8.805075 7.151992 7.071880 39 H 6.757445 13.097934 10.465307 9.435296 9.331055 40 H 7.149425 11.715822 8.245327 9.025123 8.935044 41 H 4.950277 9.396651 5.974864 6.570534 6.508305 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712187 13.826958 18 C 5.335295 4.362099 4.820891 6.961699 13.814763 19 C 5.412009 3.913242 4.400700 6.210332 12.999967 20 C 4.899346 3.272983 3.448522 5.075150 12.145066 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838781 2.308627 7.765168 24 C 8.852586 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277926 10.434701 9.440925 3.712325 4.831186 27 C 12.596232 11.653714 10.710030 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139664 10.840689 10.125600 4.214260 3.511493 30 C 10.768601 9.523155 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083699 34 H 3.862062 4.024867 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895464 14.509350 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218659 8.870242 7.696730 3.344740 7.698452 38 H 11.127157 10.485714 9.398083 4.066486 5.633199 39 H 13.402268 12.556026 11.561408 5.818867 3.484594 40 H 12.634967 11.193351 10.589004 4.856649 3.491354 41 H 10.162370 8.782749 8.145460 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578953 2.564514 3.640914 23 C 8.806893 7.218516 5.641423 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050330 7.007733 6.153478 7.062419 26 C 11.441276 10.018504 8.097804 7.286557 8.287248 27 C 12.703042 11.343866 9.339613 8.545737 9.479463 28 C 12.959990 11.785373 9.625550 8.829254 9.615489 29 C 11.995009 10.981007 8.733581 7.926249 8.588410 30 C 10.654059 9.608270 7.394736 6.553238 7.256776 31 C 14.330735 13.194677 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955483 6.557265 5.689066 6.847423 38 H 11.415864 9.845799 8.110171 7.328407 8.435424 39 H 13.575848 12.131040 10.206422 9.435256 10.422352 40 H 12.383789 11.525604 9.208680 8.423844 8.950409 41 H 9.942340 9.061691 6.785481 5.939906 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736559 8.338002 7.848755 6.698771 24 C 6.612695 7.740266 8.114287 7.460821 6.338334 25 C 7.918074 8.963333 9.218846 8.503295 7.447996 26 C 9.070633 10.160499 10.505112 9.842212 8.768888 27 C 10.293121 11.323656 11.579142 10.873456 9.851293 28 C 10.502778 11.427558 11.517006 10.733070 9.795341 29 C 9.532314 10.384466 10.362719 9.524620 8.637414 30 C 8.201822 9.107610 9.154041 8.336019 7.386557 31 C 11.862276 12.741441 12.770138 11.966732 11.077671 32 H 4.597015 4.653195 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368904 8.601702 9.281319 8.861150 7.728435 38 H 9.134995 10.296084 10.773653 10.186384 9.068257 39 H 11.194579 12.254187 12.567277 11.893922 10.855604 40 H 9.929286 10.678605 10.518702 9.629453 8.837178 41 H 7.500178 8.329218 8.265385 7.391335 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699936 7.282975 8.733572 34 H 3.892986 4.636606 6.310907 6.641693 8.012570 35 H 6.067219 7.165131 9.292815 9.036999 10.083749 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188698 5.904563 4.627129 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081434 5.890116 7.081461 43 H 2.828947 3.538336 5.256494 5.446295 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422080 13.663951 13.865459 12.852370 11.528237 33 H 9.589476 10.945746 11.504646 10.809027 9.434466 34 H 9.054417 10.332284 10.679866 9.820275 8.468723 35 H 11.375067 12.405005 12.283322 11.103565 9.947073 36 H 6.241204 7.311719 7.303597 6.217308 4.921500 37 H 2.892101 4.220926 5.258383 5.288546 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245908 9.402218 9.547362 8.565576 7.282985 43 H 7.731372 8.995342 9.398641 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494649 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590161 10.691905 7.331814 7.063750 10.222194 38 H 4.581907 12.432687 9.311392 8.993245 11.677574 39 H 2.669250 14.558618 11.667733 11.168297 13.399989 40 H 2.672855 13.185781 11.440795 10.317018 11.195638 41 H 4.600288 10.766884 8.997365 7.879574 9.036732 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777102 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240906 0.000000 39 H 8.311503 4.674708 2.460691 0.000000 40 H 6.547363 6.311436 4.962533 4.303520 0.000000 41 H 4.118550 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381377 10.315765 8.934398 43 H 3.403371 6.086127 7.641345 9.793945 9.193233 41 42 43 41 H 0.000000 42 H 6.583056 0.000000 43 H 6.829271 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159262365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709599668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000038 -0.000023 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000010 -0.000000005 2 9 -0.000000478 -0.000000434 0.000000218 3 9 -0.000000705 0.000000193 -0.000000062 4 8 0.000000186 0.000000118 -0.000000055 5 1 0.000000196 -0.000000081 0.000000032 6 7 -0.000000222 0.000000553 -0.000000251 7 7 -0.000000528 0.000000550 -0.000000245 8 7 -0.000000244 0.000000527 -0.000000227 9 7 0.000000148 -0.000000059 0.000000033 10 7 0.000000520 -0.000000500 0.000000207 11 6 -0.000000506 0.000000571 -0.000000251 12 6 -0.000000059 0.000000529 -0.000000243 13 6 -0.000000172 0.000000461 -0.000000216 14 6 -0.000000101 0.000000169 -0.000000080 15 6 -0.000000371 -0.000000018 -0.000000006 16 6 -0.000000305 -0.000000147 0.000000078 17 6 -0.000000538 -0.000000280 0.000000149 18 6 -0.000000828 -0.000000303 0.000000157 19 6 -0.000000896 -0.000000162 0.000000053 20 6 -0.000000662 -0.000000001 0.000000002 21 6 -0.000000079 0.000000080 -0.000000045 22 6 0.000000167 0.000000012 0.000000002 23 6 0.000000661 -0.000000093 0.000000034 24 6 0.000000427 -0.000000118 0.000000034 25 6 0.000000450 -0.000000203 0.000000088 26 6 0.000000732 -0.000000206 0.000000085 27 6 0.000000761 -0.000000314 0.000000111 28 6 0.000000489 -0.000000362 0.000000139 29 6 0.000000196 -0.000000317 0.000000128 30 6 0.000000185 -0.000000260 0.000000104 31 6 0.000000488 -0.000000408 0.000000239 32 1 -0.000000700 0.000000593 -0.000000258 33 1 0.000000180 0.000000502 -0.000000230 34 1 -0.000000086 -0.000000165 0.000000078 35 1 -0.000000991 -0.000000435 0.000000217 36 1 -0.000000294 0.000000096 -0.000000033 37 1 0.000000900 -0.000000129 0.000000043 38 1 0.000000937 -0.000000157 0.000000062 39 1 0.000000966 -0.000000298 0.000000129 40 1 -0.000000006 -0.000000374 0.000000178 41 1 -0.000000033 -0.000000240 0.000000109 42 1 -0.000000361 0.000000536 -0.000000234 43 1 0.000000030 0.000000585 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 93 DE= 1.09D-11 DEPred=-9.29D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00062 0.00241 0.00537 0.00612 0.00885 Eigenvalues --- 0.01144 0.01394 0.01522 0.01591 0.01794 Eigenvalues --- 0.01827 0.01884 0.01995 0.02030 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02152 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02202 0.02213 Eigenvalues --- 0.02267 0.02324 0.02350 0.02449 0.02479 Eigenvalues --- 0.02498 0.03489 0.04632 0.05300 0.05545 Eigenvalues --- 0.05783 0.06300 0.06424 0.07301 0.07565 Eigenvalues --- 0.08164 0.08298 0.09364 0.12654 0.14042 Eigenvalues --- 0.15216 0.15580 0.15876 0.15908 0.15979 Eigenvalues --- 0.15997 0.16008 0.16025 0.16040 0.16146 Eigenvalues --- 0.16501 0.16654 0.19639 0.21674 0.22037 Eigenvalues --- 0.22963 0.23218 0.23284 0.23637 0.23685 Eigenvalues --- 0.24013 0.24561 0.24881 0.24925 0.24958 Eigenvalues --- 0.25168 0.25300 0.25886 0.26079 0.26205 Eigenvalues --- 0.27763 0.31853 0.33137 0.33963 0.34396 Eigenvalues --- 0.34599 0.34929 0.35070 0.35271 0.35298 Eigenvalues --- 0.35316 0.35411 0.35492 0.35537 0.35841 Eigenvalues --- 0.36056 0.36109 0.36728 0.37342 0.40199 Eigenvalues --- 0.40989 0.41143 0.41836 0.42277 0.42496 Eigenvalues --- 0.43328 0.44000 0.44953 0.45401 0.45665 Eigenvalues --- 0.45792 0.46183 0.46645 0.47130 0.48662 Eigenvalues --- 0.48863 0.51203 0.51945 0.52275 0.53110 Eigenvalues --- 0.53945 0.54211 0.54616 0.56033 0.57857 Eigenvalues --- 0.60383 0.67675 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.54422068D-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: 0.69272 0.30728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 -0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 -0.00000 0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 -0.00000 0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 0.00000 -0.00000 1.78643 A4 1.78332 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.439234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320776 7.767731 2 9 0 -0.083841 7.408606 1.301444 3 9 0 3.023849 10.139019 4.855567 4 8 0 2.705910 5.902440 5.080486 5 1 0 1.752988 5.744111 5.047657 6 7 0 4.790323 6.209155 1.518913 7 7 0 4.790077 8.214285 2.570611 8 7 0 4.681790 7.206334 3.464341 9 7 0 1.891361 7.702493 8.786325 10 7 0 -0.112507 9.178035 15.967691 11 6 0 4.855797 7.563833 1.424001 12 6 0 4.670865 6.022905 2.818365 13 6 0 4.425361 7.483144 4.851302 14 6 0 2.925398 7.294826 5.180925 15 6 0 2.069769 8.089618 4.135556 16 6 0 1.313788 7.389157 3.191945 17 6 0 0.638655 8.094500 2.203731 18 6 0 0.638895 9.495172 2.177019 19 6 0 1.427197 10.145340 3.095516 20 6 0 2.153034 9.479386 4.039606 21 6 0 2.572271 7.821419 6.510674 22 6 0 2.210264 7.097098 7.635760 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822431 9.771882 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215281 6.443648 12.212632 27 6 0 0.857641 6.921037 13.464298 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622535 9.153149 12.534081 30 6 0 0.980649 8.665574 11.286983 31 6 0 0.188209 8.776316 14.918944 32 1 0 4.962251 8.086594 0.483653 33 1 0 4.574554 5.079704 3.334968 34 1 0 1.295441 6.306366 3.159605 35 1 0 -0.023145 10.010628 1.482520 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578053 4.605301 10.009650 38 1 0 1.460702 5.391833 12.104710 39 1 0 0.813036 6.251920 14.317352 40 1 0 0.390566 10.204662 12.668826 41 1 0 1.034811 9.330053 10.431262 42 1 0 4.729542 8.509719 5.044912 43 1 0 5.000973 6.799664 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165636 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492059 4.578996 0.966543 0.000000 6 N 6.825977 5.024285 5.449543 4.138074 4.679070 7 N 6.491394 5.100488 3.470618 3.998482 4.632647 8 N 5.317804 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746692 4.761308 4.199634 4.222801 10 N 9.350051 14.772627 11.586178 11.713421 11.598235 11 C 7.237120 4.943595 4.665111 4.555450 5.105848 12 C 5.580274 5.179618 4.879062 2.998792 3.682590 13 C 4.263124 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097582 2.351114 3.640562 2.777575 2.518479 17 C 6.407893 1.344088 4.111137 4.165860 3.854085 18 C 7.147751 2.375444 3.643785 5.060671 4.853063 19 C 6.759382 3.604392 2.376366 4.855658 4.825744 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744147 4.200557 2.863966 2.956003 23 C 1.696514 8.524893 6.629816 4.442438 4.359706 24 C 2.562703 8.665313 6.088161 4.896625 4.846888 25 C 3.993159 9.902548 7.084263 6.353099 6.278000 26 C 4.687196 11.030543 8.429299 7.306325 7.219096 27 C 6.065417 12.208978 9.442358 8.645342 8.545564 28 C 6.766600 12.375474 9.301525 9.129896 9.028251 29 C 6.313869 11.389229 8.105420 8.394262 8.303374 30 C 5.003750 10.120480 6.907157 7.009425 6.932579 31 C 8.190932 13.688717 10.543689 10.554299 10.444382 32 H 8.269701 5.156694 5.204180 5.567089 6.051175 33 H 5.038782 5.591032 5.505777 2.686179 3.366893 34 H 4.796671 2.563223 4.533533 2.417098 2.022429 35 H 8.148655 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298025 7.699152 5.220277 5.094004 38 H 4.398593 11.097907 8.805071 7.151991 7.071883 39 H 6.757445 13.097945 10.465305 9.435295 9.331057 40 H 7.149424 11.715817 8.245332 9.025123 8.935040 41 H 4.950276 9.396645 5.974870 6.570534 6.508300 42 H 4.901819 6.196343 2.366402 3.300646 4.063062 43 H 3.913194 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670262 12.080827 16 C 4.034567 3.626497 3.383942 5.632838 12.978987 17 C 4.610840 4.169323 4.327230 6.712189 13.826962 18 C 5.335294 4.362098 4.820890 6.961702 13.814768 19 C 5.412008 3.913241 4.400700 6.210334 12.999971 20 C 4.899346 3.272984 3.448522 5.075151 12.145069 21 C 5.695333 4.538403 3.756134 2.378313 9.923892 22 C 6.697833 5.793038 4.849857 1.338656 8.896439 23 C 8.476234 7.957145 6.838779 2.308627 7.765167 24 C 8.852585 7.979642 7.010177 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277922 10.434696 9.440920 3.712324 4.831186 27 C 12.596229 11.653711 10.710026 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139666 10.840693 10.125603 4.214261 3.511493 30 C 10.768603 9.523159 8.776193 2.830232 4.833904 31 C 14.398979 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330948 33 H 2.149482 3.233619 2.133258 6.617842 14.083698 34 H 3.862061 4.024867 3.517125 5.827888 13.201359 35 H 6.133677 5.251466 5.824783 7.895467 14.509355 36 H 6.190330 4.678733 4.164563 2.552755 9.713808 37 H 9.218657 8.870241 7.696728 3.344740 7.698451 38 H 11.127151 10.485706 9.398074 4.066484 5.633199 39 H 13.402264 12.556021 11.561402 5.818866 3.484594 40 H 12.634971 11.193358 10.589010 4.856650 3.491354 41 H 10.162374 8.782756 8.145467 2.467478 5.656102 42 H 4.210577 2.492611 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627138 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643648 3.527632 2.561685 1.397339 17 C 4.321328 4.574713 4.660743 3.838275 2.404175 18 C 4.698869 5.359547 5.053451 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806892 7.218514 5.641420 4.738768 5.883239 24 C 8.974038 7.624604 5.689297 4.788990 5.792469 25 C 10.328736 9.050329 7.007731 6.153478 7.062421 26 C 11.441273 10.018499 8.097798 7.286556 8.287250 27 C 12.703039 11.343862 9.339609 8.545736 9.479465 28 C 12.959990 11.785372 9.625550 8.829254 9.615491 29 C 11.995012 10.981009 8.733584 7.926251 8.588411 30 C 10.654062 9.608272 7.394740 6.553240 7.256777 31 C 14.330736 13.194677 10.999235 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458416 6.302392 6.125853 5.454144 3.887051 36 H 5.843324 5.217542 2.930566 2.194422 2.681881 37 H 9.654527 7.955481 6.557263 5.689066 6.847425 38 H 11.415857 9.845791 8.110161 7.328405 8.435426 39 H 13.575844 12.131034 10.206415 9.435254 10.422355 40 H 12.383794 11.525608 9.208687 8.423846 8.950409 41 H 9.942345 9.061695 6.785489 5.939908 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542738 5.742099 6.165858 5.524381 4.314034 23 C 6.509106 7.736563 8.338006 7.848758 6.698772 24 C 6.612698 7.740270 8.114291 7.460824 6.338336 25 C 7.918077 8.963336 9.218850 8.503298 7.447998 26 C 9.070639 10.160506 10.505119 9.842216 8.768890 27 C 10.293126 11.323663 11.579149 10.873461 9.851295 28 C 10.502781 11.427562 11.517010 10.733073 9.795343 29 C 9.532314 10.384466 10.362721 9.524622 8.637416 30 C 8.201821 9.107610 9.154041 8.336021 7.386559 31 C 11.862279 12.741445 12.770142 11.966736 11.077673 32 H 4.597015 4.653194 4.852112 4.853542 4.740925 33 H 3.998328 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368908 8.601706 9.281324 8.861153 7.728437 38 H 9.135003 10.296094 10.773662 10.186389 9.068258 39 H 11.194586 12.254196 12.567286 11.893927 10.855606 40 H 9.929285 10.678602 10.518700 9.629454 8.837180 41 H 7.500175 8.329214 8.265382 7.391335 6.490454 42 H 4.044320 4.998007 5.092085 4.169038 2.930748 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104801 4.159747 3.782086 2.477235 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489014 7.726913 9.826874 9.942857 11.273785 33 H 4.648789 5.306276 6.699934 7.282973 8.733570 34 H 3.892987 4.636607 6.310910 6.641695 8.012572 35 H 6.067220 7.165134 9.292820 9.037003 10.083754 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199332 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904562 4.627129 3.408401 41 H 4.473341 3.765980 4.049543 2.664150 2.147983 42 H 2.697412 3.880046 6.081431 5.890113 7.081459 43 H 2.828947 3.538334 5.256490 5.446292 6.767964 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422077 13.663949 13.865460 12.852373 11.528240 33 H 9.589472 10.945742 11.504644 10.809028 9.434467 34 H 9.054423 10.332289 10.679868 9.820274 8.468721 35 H 11.375076 12.405014 12.283328 11.103566 9.947074 36 H 6.241203 7.311718 7.303598 6.217310 4.921503 37 H 2.892102 4.220926 5.258382 5.288544 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245901 9.402212 9.547362 8.565580 7.282990 43 H 7.731363 8.995335 9.398640 8.628819 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876005 3.505429 0.000000 35 H 13.494655 5.436342 6.991739 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885844 37 H 6.590159 10.691905 7.331811 7.063754 10.222199 38 H 4.581907 12.432681 9.311384 8.993252 11.677585 39 H 2.669250 14.558614 11.667727 11.168303 13.400000 40 H 2.672855 13.185787 11.440798 10.317015 11.195636 41 H 4.600288 10.766890 8.997368 7.879570 9.036728 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240911 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547368 6.311433 4.962533 4.303520 0.000000 41 H 4.118555 4.774532 4.300161 4.962437 2.487305 42 H 2.700721 7.058682 8.381365 10.315756 8.934406 43 H 3.403372 6.086123 7.641331 9.793934 9.193241 41 42 43 41 H 0.000000 42 H 6.583066 0.000000 43 H 6.829281 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158778273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709115500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3362 2664. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000000017 -0.000000018 2 9 -0.000000484 -0.000000439 0.000000212 3 9 -0.000000751 0.000000151 -0.000000110 4 8 0.000000182 0.000000105 -0.000000061 5 1 0.000000207 -0.000000066 0.000000036 6 7 -0.000000217 0.000000557 -0.000000238 7 7 -0.000000535 0.000000583 -0.000000258 8 7 -0.000000242 0.000000512 -0.000000224 9 7 0.000000126 -0.000000077 0.000000110 10 7 0.000000514 -0.000000489 0.000000228 11 6 -0.000000509 0.000000562 -0.000000253 12 6 -0.000000059 0.000000511 -0.000000255 13 6 -0.000000167 0.000000462 -0.000000208 14 6 -0.000000095 0.000000100 -0.000000106 15 6 -0.000000353 0.000000057 0.000000020 16 6 -0.000000327 -0.000000175 0.000000056 17 6 -0.000000546 -0.000000309 0.000000132 18 6 -0.000000811 -0.000000258 0.000000165 19 6 -0.000000853 -0.000000239 0.000000120 20 6 -0.000000639 0.000000091 0.000000006 21 6 -0.000000079 0.000000111 -0.000000055 22 6 0.000000169 -0.000000019 -0.000000015 23 6 0.000000653 -0.000000020 0.000000061 24 6 0.000000414 -0.000000141 0.000000071 25 6 0.000000458 -0.000000202 0.000000049 26 6 0.000000733 -0.000000181 0.000000009 27 6 0.000000775 -0.000000440 0.000000083 28 6 0.000000506 -0.000000371 0.000000071 29 6 0.000000225 -0.000000251 0.000000019 30 6 0.000000209 -0.000000321 0.000000098 31 6 0.000000445 -0.000000355 0.000000388 32 1 -0.000000702 0.000000594 -0.000000257 33 1 0.000000183 0.000000508 -0.000000229 34 1 -0.000000084 -0.000000183 0.000000078 35 1 -0.000001012 -0.000000431 0.000000209 36 1 -0.000000294 0.000000115 -0.000000031 37 1 0.000000903 -0.000000122 0.000000032 38 1 0.000000911 -0.000000155 0.000000068 39 1 0.000000938 -0.000000307 0.000000158 40 1 0.000000008 -0.000000352 0.000000203 41 1 -0.000000015 -0.000000234 0.000000129 42 1 -0.000000360 0.000000552 -0.000000233 43 1 0.000000029 0.000000585 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001012 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000031 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 94 DE= -4.09D-12 DEPred=-1.44D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00073 0.00269 0.00533 0.00607 0.00860 Eigenvalues --- 0.01135 0.01393 0.01520 0.01592 0.01795 Eigenvalues --- 0.01829 0.01888 0.01982 0.02026 0.02061 Eigenvalues --- 0.02062 0.02124 0.02130 0.02152 0.02168 Eigenvalues --- 0.02170 0.02185 0.02196 0.02202 0.02211 Eigenvalues --- 0.02270 0.02323 0.02356 0.02448 0.02480 Eigenvalues --- 0.02499 0.03483 0.04621 0.05301 0.05542 Eigenvalues --- 0.05757 0.06304 0.06419 0.07278 0.07532 Eigenvalues --- 0.08164 0.08298 0.09359 0.12643 0.14040 Eigenvalues --- 0.15101 0.15569 0.15871 0.15898 0.15978 Eigenvalues --- 0.15997 0.16008 0.16026 0.16041 0.16147 Eigenvalues --- 0.16507 0.16620 0.19591 0.21621 0.22033 Eigenvalues --- 0.22958 0.23181 0.23275 0.23632 0.23682 Eigenvalues --- 0.24015 0.24560 0.24882 0.24936 0.24940 Eigenvalues --- 0.25166 0.25291 0.25884 0.26072 0.26192 Eigenvalues --- 0.27767 0.31865 0.33148 0.33906 0.34402 Eigenvalues --- 0.34574 0.34925 0.35031 0.35271 0.35295 Eigenvalues --- 0.35316 0.35412 0.35494 0.35541 0.35840 Eigenvalues --- 0.36050 0.36096 0.36739 0.37224 0.40141 Eigenvalues --- 0.40946 0.41187 0.41885 0.42272 0.42490 Eigenvalues --- 0.43321 0.44005 0.44953 0.45390 0.45645 Eigenvalues --- 0.45782 0.46182 0.46635 0.47106 0.48666 Eigenvalues --- 0.48861 0.51187 0.51952 0.52284 0.53108 Eigenvalues --- 0.53954 0.54295 0.54613 0.56033 0.57908 Eigenvalues --- 0.60384 0.67528 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.49860648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.30273957D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00368 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08251 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11873 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88741 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26135 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73137 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00010 -0.00010 -2.96720 D80 0.17260 -0.00000 0.00000 -0.00010 -0.00010 0.17250 D81 0.19367 -0.00000 0.00000 -0.00011 -0.00011 0.19356 D82 -2.94982 -0.00000 0.00000 -0.00011 -0.00011 -2.94993 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02086 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12390 D94 -0.01232 0.00000 0.00000 0.00001 0.00001 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.958658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190918 5.320774 7.767733 2 9 0 -0.083843 7.408546 1.301454 3 9 0 3.023806 10.139025 4.855563 4 8 0 2.705944 5.902439 5.080492 5 1 0 1.753026 5.744094 5.047657 6 7 0 4.790340 6.209185 1.518912 7 7 0 4.790060 8.214317 2.570605 8 7 0 4.681797 7.206366 3.464338 9 7 0 1.891361 7.702488 8.786325 10 7 0 -0.112493 9.178051 15.967688 11 6 0 4.855787 7.563863 1.423996 12 6 0 4.670892 6.022935 2.818365 13 6 0 4.425366 7.483175 4.851300 14 6 0 2.925408 7.294829 5.180927 15 6 0 2.069761 8.089605 4.135559 16 6 0 1.313791 7.389127 3.191951 17 6 0 0.638642 8.094455 2.203738 18 6 0 0.638855 9.495127 2.177023 19 6 0 1.427148 10.145312 3.095517 20 6 0 2.153001 9.479373 4.039606 21 6 0 2.572276 7.821419 6.510675 22 6 0 2.210273 7.097096 7.635762 23 6 0 1.754880 5.480945 9.399412 24 6 0 1.646971 6.822425 9.771882 25 6 0 1.277029 7.306402 11.109502 26 6 0 1.215158 6.443625 12.212609 27 6 0 0.857521 6.921018 13.464274 28 6 0 0.557681 8.280377 13.629493 29 6 0 0.622657 9.153174 12.534101 30 6 0 0.980766 8.665594 11.287004 31 6 0 0.188219 8.776327 14.918942 32 1 0 4.962227 8.086624 0.483647 33 1 0 4.574602 5.079734 3.334971 34 1 0 1.295464 6.306335 3.159612 35 1 0 -0.023196 10.010570 1.482525 36 1 0 2.585207 8.898029 6.640208 37 1 0 1.578077 4.605293 10.009649 38 1 0 1.460474 5.391787 12.104672 39 1 0 0.812821 6.251885 14.317310 40 1 0 0.390784 10.204706 12.668862 41 1 0 1.035018 9.330087 10.431300 42 1 0 4.729530 8.509756 5.044907 43 1 0 5.000994 6.799707 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932788 4.254443 0.000000 5 H 2.787430 4.492051 4.578995 0.966543 0.000000 6 N 6.825982 5.024283 5.449543 4.138073 4.679062 7 N 6.491400 5.100485 3.470617 3.998481 4.632641 8 N 5.317814 5.237392 3.644849 2.866387 3.636322 9 N 2.607647 7.746685 4.761306 4.199633 4.222805 10 N 9.350057 14.772624 11.586163 11.713423 11.598246 11 C 7.237125 4.943591 4.665111 4.555449 5.105840 12 C 5.580282 5.179618 4.879063 2.998793 3.682586 13 C 4.263135 5.739333 3.002987 2.346842 3.194426 14 C 3.335856 4.911093 2.864436 1.413153 1.948594 15 C 4.568785 3.624087 2.372494 2.466033 2.536467 16 C 5.097570 2.351114 3.640562 2.777574 2.518473 17 C 6.407879 1.344088 4.111137 4.165860 3.854078 18 C 7.147738 2.375444 3.643785 5.060671 4.853057 19 C 6.759372 3.604393 2.376366 4.855658 4.825739 20 C 5.585188 4.097472 1.363535 3.766119 3.889532 21 C 2.824687 5.861861 2.883500 2.397035 2.669620 22 C 1.781323 6.744140 4.200556 2.863966 2.956007 23 C 1.696514 8.524874 6.629815 4.442438 4.359705 24 C 2.562703 8.665299 6.088161 4.896625 4.846891 25 C 3.993160 9.902536 7.084260 6.353100 6.278005 26 C 4.687198 11.030493 8.429313 7.306327 7.219085 27 C 6.065419 12.208933 9.442366 8.645344 8.545556 28 C 6.766604 12.375467 9.301515 9.129898 9.028260 29 C 6.313873 11.389260 8.105392 8.394263 8.303397 30 C 5.003754 10.120513 6.907130 7.009426 6.932604 31 C 8.190937 13.688712 10.543676 10.554301 10.444393 32 H 8.269703 5.156688 5.204178 5.567087 6.051166 33 H 5.038793 5.591035 5.505778 2.686181 3.366892 34 H 4.796660 2.563223 4.533533 2.417098 2.022422 35 H 8.148640 2.609022 4.547319 6.104942 5.836775 36 H 3.771409 6.151803 2.217521 3.379474 3.629882 37 H 2.431805 9.298004 7.699151 5.220274 5.094001 38 H 4.398595 11.097827 8.805104 7.151998 7.071858 39 H 6.757446 13.097877 10.465323 9.435298 9.331040 40 H 7.149429 11.715876 8.245288 9.025122 8.935073 41 H 4.950281 9.396716 5.974823 6.570534 6.508341 42 H 4.901830 6.196343 2.366402 3.300646 4.063061 43 H 3.913213 6.610165 3.930827 2.496536 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877471 6.029611 0.000000 10 N 15.544101 14.298449 13.535380 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453426 12 C 1.318156 2.208561 1.348298 6.794353 14.343648 13 C 3.586232 2.422630 1.437373 4.685478 12.125959 14 C 4.250523 3.337090 2.457520 3.772842 11.363520 15 C 4.217152 3.140806 2.837848 4.670258 12.080821 16 C 4.034565 3.626494 3.383942 5.632833 12.978983 17 C 4.610838 4.169321 4.327230 6.712183 13.826956 18 C 5.335293 4.362096 4.820891 6.961695 13.814757 19 C 5.412008 3.913240 4.400701 6.210329 12.999957 20 C 4.899346 3.272982 3.448522 5.075148 12.145057 21 C 5.695332 4.538402 3.756133 2.378313 9.923887 22 C 6.697834 5.793039 4.849860 1.338656 8.896438 23 C 8.476239 7.957151 6.838788 2.308626 7.765174 24 C 8.852589 7.979647 7.010184 1.343711 6.858040 25 C 10.272617 9.277848 8.369646 2.435455 5.388489 26 C 11.277944 10.434726 9.440953 3.712331 4.831187 27 C 12.596247 11.653734 10.710053 4.854145 3.507450 28 C 12.995052 11.841300 11.022349 5.056573 2.592704 29 C 12.139647 10.840662 10.125575 4.214253 3.511494 30 C 10.768585 9.523129 8.776165 2.830221 4.833905 31 C 14.398977 13.189929 12.404232 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330938 33 H 2.149482 3.233619 2.133258 6.617846 14.083701 34 H 3.862058 4.024863 3.517124 5.827884 13.201360 35 H 6.133676 5.251465 5.824784 7.895459 14.509343 36 H 6.190328 4.678729 4.164560 2.552755 9.713799 37 H 9.218661 8.870246 7.696736 3.344740 7.698466 38 H 11.127195 10.485765 9.398138 4.066501 5.633197 39 H 13.402293 12.556060 11.561445 5.818874 3.484595 40 H 12.634938 11.193305 10.588961 4.856637 3.491355 41 H 10.162339 8.782699 8.145412 2.467457 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966577 43 H 4.011318 3.242778 2.081802 4.627144 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232407 3.200957 1.547257 0.000000 15 C 3.923126 3.573794 2.535531 1.567353 0.000000 16 C 3.962567 3.643649 3.527632 2.561685 1.397339 17 C 4.321324 4.574714 4.660743 3.838275 2.404175 18 C 4.698866 5.359548 5.053452 4.369562 2.803364 19 C 4.605803 5.252873 4.377106 3.836531 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581672 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515050 3.578956 2.564514 3.640912 23 C 8.806897 7.218522 5.641431 4.738769 5.883231 24 C 8.974042 7.624610 5.689306 4.788991 5.792464 25 C 10.328737 9.050334 7.007737 6.153478 7.062416 26 C 11.441297 10.018527 8.097838 7.286566 8.287239 27 C 12.703058 11.343885 9.339640 8.545743 9.479454 28 C 12.959986 11.785373 9.625549 8.829252 9.615485 29 C 11.994988 10.980989 8.733552 7.926240 8.588411 30 C 10.654038 9.608253 7.394706 6.553228 7.256779 31 C 14.330730 13.194677 10.999231 10.223306 10.967823 32 H 1.081141 3.129632 4.441707 5.180735 4.658630 33 H 3.146711 1.079714 2.845708 3.321753 3.996810 34 H 4.155676 3.404450 3.747405 2.778408 2.175329 35 H 5.458413 6.302393 6.125853 5.454145 3.887051 36 H 5.843320 5.217540 2.930562 2.194421 2.681884 37 H 9.654530 7.955487 6.557273 5.689065 6.847417 38 H 11.415906 9.845844 8.110235 7.328428 8.435415 39 H 13.575876 12.131070 10.206464 9.435266 10.422340 40 H 12.383752 11.525573 9.208631 8.423828 8.950413 41 H 9.942301 9.061656 6.785422 5.939888 6.499681 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542732 5.742093 6.165852 5.524376 4.314031 23 C 6.509093 7.736546 8.337989 7.848746 6.698765 24 C 6.612689 7.740258 8.114279 7.460814 6.338330 25 C 7.918069 8.963326 9.218838 8.503288 7.447991 26 C 9.070610 10.160468 10.505083 9.842194 8.768882 27 C 10.293101 11.323627 11.579114 10.873439 9.851285 28 C 10.502776 11.427554 11.516999 10.733061 9.795334 29 C 9.532329 10.384486 10.362734 9.524621 8.637407 30 C 8.201839 9.107633 9.154058 8.336023 7.386552 31 C 11.862275 12.741438 12.770131 11.966723 11.077662 32 H 4.597010 4.653189 4.852108 4.853539 4.740923 33 H 3.998330 5.085275 6.027159 5.968575 5.071242 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972878 4.910918 4.905592 3.932130 2.699610 37 H 7.368893 8.601688 9.281306 8.861140 7.728429 38 H 9.134960 10.296034 10.773610 10.186363 9.068255 39 H 11.194548 12.254144 12.567237 11.893898 10.855596 40 H 9.929314 10.678643 10.518732 9.629461 8.837171 41 H 7.500215 8.329267 8.265427 7.391351 6.490449 42 H 4.044320 4.998007 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534070 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546575 1.469802 0.000000 26 C 6.020974 4.729144 3.021941 2.507409 1.401804 27 C 7.218285 5.986025 4.404789 3.777130 2.422696 28 C 7.412610 6.328982 5.211879 4.265365 2.795790 29 C 6.469640 5.544521 4.959181 3.756523 2.422448 30 C 5.104787 4.159740 3.782095 2.477235 1.402385 31 C 8.791731 7.742947 6.616584 5.695430 4.225875 32 H 6.489012 7.726912 9.826877 9.942858 11.273785 33 H 4.648790 5.306280 6.699944 7.282982 8.733577 34 H 3.892987 4.636604 6.310898 6.641688 8.012567 35 H 6.067219 7.165127 9.292801 9.036989 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921300 37 H 4.855380 3.499156 1.081857 2.230909 2.931944 38 H 6.199356 4.841636 2.722693 2.742885 2.165586 39 H 8.154917 6.878251 5.066315 4.656419 3.408449 40 H 6.954296 6.188690 5.904573 4.627129 3.408402 41 H 4.473314 3.765967 4.049554 2.664148 2.147983 42 H 2.697412 3.880051 6.081444 5.890123 7.081465 43 H 2.828947 3.538342 5.256509 5.446306 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411119 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453206 3.719055 32 H 12.422098 13.663965 13.865454 12.852348 11.528216 33 H 9.589501 10.945767 11.504649 10.809014 9.434452 34 H 9.054394 10.332264 10.679867 9.820296 8.468745 35 H 11.375031 12.404971 12.283314 11.103585 9.947096 36 H 6.241216 7.311727 7.303592 6.217289 4.921480 37 H 2.892094 4.220926 5.258395 5.288564 4.298192 38 H 1.085446 2.133217 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396641 3.877376 3.399732 2.150142 1.084769 42 H 8.245948 9.402249 9.547358 8.565537 7.282946 43 H 7.731419 8.995380 9.398642 8.628781 7.304400 31 32 33 34 35 31 C 0.000000 32 H 15.219875 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066843 4.875999 3.505431 0.000000 35 H 13.494642 5.436338 6.991742 4.274675 0.000000 36 H 8.619617 6.649199 5.427860 4.527125 5.885848 37 H 6.590174 10.691906 7.331820 7.063740 10.222179 38 H 4.581906 12.432725 9.311436 8.993205 11.677519 39 H 2.669250 14.558643 11.667764 11.168265 13.399939 40 H 2.672856 13.185744 11.440770 10.317053 11.195679 41 H 4.600288 10.766846 8.997336 7.879616 9.036784 42 H 10.871575 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160475 2.783030 4.400327 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589319 2.240876 0.000000 39 H 8.311518 4.674701 2.460689 0.000000 40 H 6.547333 6.311458 4.962533 4.303520 0.000000 41 H 4.118512 4.774556 4.300162 4.962436 2.487304 42 H 2.700715 7.058693 8.381453 10.315816 8.934331 43 H 3.403367 6.086140 7.641432 9.794004 9.193173 41 42 43 41 H 0.000000 42 H 6.582978 0.000000 43 H 6.829198 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7161167015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6711504631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000094 -0.000056 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3295 220. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000000004 -0.000000019 2 9 -0.000000474 -0.000000431 0.000000209 3 9 -0.000000644 0.000000225 -0.000000015 4 8 0.000000197 0.000000105 -0.000000099 5 1 0.000000198 -0.000000091 0.000000052 6 7 -0.000000192 0.000000551 -0.000000289 7 7 -0.000000530 0.000000513 -0.000000254 8 7 -0.000000296 0.000000526 -0.000000282 9 7 0.000000214 -0.000000001 -0.000000089 10 7 0.000000529 -0.000000500 0.000000212 11 6 -0.000000518 0.000000610 -0.000000229 12 6 -0.000000046 0.000000555 -0.000000189 13 6 -0.000000194 0.000000425 -0.000000164 14 6 -0.000000056 0.000000323 -0.000000094 15 6 -0.000000369 -0.000000180 0.000000055 16 6 -0.000000313 -0.000000100 0.000000041 17 6 -0.000000499 -0.000000263 0.000000186 18 6 -0.000000817 -0.000000260 0.000000188 19 6 -0.000000933 -0.000000191 -0.000000023 20 6 -0.000000727 -0.000000014 -0.000000046 21 6 -0.000000114 0.000000028 -0.000000057 22 6 0.000000180 0.000000092 0.000000021 23 6 0.000000680 -0.000000171 -0.000000004 24 6 0.000000402 -0.000000115 0.000000066 25 6 0.000000427 -0.000000187 0.000000144 26 6 0.000000733 -0.000000234 0.000000121 27 6 0.000000703 -0.000000129 0.000000186 28 6 0.000000486 -0.000000370 0.000000200 29 6 0.000000172 -0.000000370 0.000000305 30 6 0.000000174 -0.000000258 0.000000092 31 6 0.000000536 -0.000000490 0.000000013 32 1 -0.000000694 0.000000591 -0.000000267 33 1 0.000000158 0.000000497 -0.000000209 34 1 -0.000000088 -0.000000136 0.000000095 35 1 -0.000000987 -0.000000457 0.000000243 36 1 -0.000000290 0.000000073 -0.000000045 37 1 0.000000879 -0.000000160 0.000000074 38 1 0.000000968 -0.000000170 0.000000045 39 1 0.000000977 -0.000000285 0.000000095 40 1 -0.000000001 -0.000000406 0.000000160 41 1 -0.000000034 -0.000000234 0.000000079 42 1 -0.000000353 0.000000512 -0.000000248 43 1 0.000000036 0.000000581 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000987 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000033 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 95 DE= -1.27D-11 DEPred=-1.96D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00078 0.00239 0.00533 0.00607 0.00866 Eigenvalues --- 0.01137 0.01394 0.01521 0.01590 0.01795 Eigenvalues --- 0.01828 0.01887 0.01990 0.02029 0.02062 Eigenvalues --- 0.02063 0.02124 0.02131 0.02151 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02201 0.02212 Eigenvalues --- 0.02276 0.02324 0.02352 0.02448 0.02479 Eigenvalues --- 0.02498 0.03488 0.04632 0.05298 0.05542 Eigenvalues --- 0.05770 0.06285 0.06419 0.07284 0.07529 Eigenvalues --- 0.08164 0.08291 0.09361 0.12640 0.14038 Eigenvalues --- 0.15114 0.15569 0.15868 0.15906 0.15979 Eigenvalues --- 0.15997 0.16009 0.16026 0.16041 0.16143 Eigenvalues --- 0.16501 0.16627 0.19578 0.21629 0.22034 Eigenvalues --- 0.22957 0.23179 0.23283 0.23637 0.23686 Eigenvalues --- 0.24012 0.24557 0.24875 0.24919 0.24950 Eigenvalues --- 0.25178 0.25292 0.25883 0.26070 0.26174 Eigenvalues --- 0.27757 0.31830 0.33141 0.33946 0.34391 Eigenvalues --- 0.34596 0.34932 0.35053 0.35269 0.35297 Eigenvalues --- 0.35317 0.35407 0.35489 0.35533 0.35840 Eigenvalues --- 0.36052 0.36121 0.36706 0.37300 0.40142 Eigenvalues --- 0.40937 0.41211 0.41822 0.42271 0.42493 Eigenvalues --- 0.43338 0.44006 0.44952 0.45384 0.45568 Eigenvalues --- 0.45779 0.46173 0.46633 0.47110 0.48673 Eigenvalues --- 0.48850 0.51213 0.51927 0.52272 0.53106 Eigenvalues --- 0.53843 0.54193 0.54638 0.56031 0.57795 Eigenvalues --- 0.60354 0.67551 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.19706951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52207 0.47793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 0.00000 -0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 -0.00000 0.00000 -0.00000 1.55070 A2 1.89330 0.00000 -0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 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0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 -0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 -0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 -0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 -0.00000 3.13335 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.245462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083849 7.408574 1.301458 3 9 0 3.023831 10.139021 4.855564 4 8 0 2.705933 5.902438 5.080489 5 1 0 1.753013 5.744101 5.047657 6 7 0 4.790332 6.209172 1.518909 7 7 0 4.790068 8.214303 2.570605 8 7 0 4.681795 7.206351 3.464337 9 7 0 1.891365 7.702490 8.786325 10 7 0 -0.112505 9.178045 15.967687 11 6 0 4.855790 7.563850 1.423995 12 6 0 4.670881 6.022922 2.818362 13 6 0 4.425368 7.483160 4.851298 14 6 0 2.925408 7.294826 5.180926 15 6 0 2.069767 8.089610 4.135560 16 6 0 1.313788 7.389140 3.191953 17 6 0 0.638644 8.094475 2.203742 18 6 0 0.638869 9.495147 2.177029 19 6 0 1.427170 10.145324 3.095522 20 6 0 2.153019 9.479378 4.039608 21 6 0 2.572280 7.821418 6.510675 22 6 0 2.210272 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215213 6.443636 12.212618 27 6 0 0.857573 6.921028 13.464284 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622599 9.153164 12.534090 30 6 0 0.980711 8.665585 11.286993 31 6 0 0.188210 8.776323 14.918941 32 1 0 4.962235 8.086612 0.483647 33 1 0 4.574582 5.079720 3.334966 34 1 0 1.295452 6.306349 3.159613 35 1 0 -0.023180 10.010597 1.482533 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578060 4.605297 10.009648 38 1 0 1.460578 5.391809 12.104689 39 1 0 0.812917 6.251902 14.317328 40 1 0 0.390682 10.204686 12.668843 41 1 0 1.034923 9.330072 10.431281 42 1 0 4.729540 8.509738 5.044907 43 1 0 5.000989 6.799686 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165621 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825983 5.024290 5.449541 4.138074 4.679066 7 N 6.491399 5.100490 3.470615 3.998481 4.632644 8 N 5.317813 5.237395 3.644847 2.866386 3.636323 9 N 2.607648 7.746682 4.761307 4.199634 4.222803 10 N 9.350054 14.772614 11.586171 11.713422 11.598240 11 C 7.237125 4.943598 4.665109 4.555450 5.105844 12 C 5.580282 5.179622 4.879061 2.998793 3.682588 13 C 4.263133 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407880 1.344088 4.111137 4.165860 3.854081 18 C 7.147739 2.375444 3.643785 5.060671 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861860 2.883501 2.397035 2.669619 22 C 1.781323 6.744139 4.200557 2.863966 2.956005 23 C 1.696514 8.524874 6.629816 4.442438 4.359703 24 C 2.562703 8.665297 6.088162 4.896626 4.846888 25 C 3.993160 9.902532 7.084262 6.353100 6.278002 26 C 4.687197 11.030507 8.429307 7.306327 7.219089 27 C 6.065418 12.208944 9.442363 8.645344 8.545559 28 C 6.766602 12.375459 9.301521 9.129897 9.028255 29 C 6.313871 11.389235 8.105405 8.394263 8.303386 30 C 5.003752 10.120487 6.907143 7.009426 6.932592 31 C 8.190934 13.688703 10.543683 10.554301 10.444387 32 H 8.269704 5.156696 5.204177 5.567088 6.051170 33 H 5.038792 5.591037 5.505776 2.686181 3.366892 34 H 4.796661 2.563223 4.533533 2.417099 2.022423 35 H 8.148640 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217522 3.379474 3.629881 37 H 2.431806 9.298004 7.699152 5.220276 5.094000 38 H 4.398594 11.097855 8.805089 7.151995 7.071869 39 H 6.757446 13.097899 10.465315 9.435297 9.331047 40 H 7.149427 11.715838 8.245309 9.025123 8.935057 41 H 4.950279 9.396673 5.974845 6.570534 6.508321 42 H 4.901828 6.196344 2.366401 3.300646 4.063061 43 H 3.913210 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029612 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685479 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140807 2.837848 4.670257 12.080820 16 C 4.034570 3.626498 3.383944 5.632831 12.978978 17 C 4.610843 4.169325 4.327232 6.712180 13.826949 18 C 5.335297 4.362100 4.820892 6.961692 13.814752 19 C 5.412010 3.913242 4.400701 6.210327 12.999956 20 C 4.899346 3.272983 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849861 1.338656 8.896439 23 C 8.476240 7.957150 6.838787 2.308627 7.765171 24 C 8.852590 7.979646 7.010184 1.343711 6.858039 25 C 10.272618 9.277848 8.369647 2.435455 5.388489 26 C 11.277937 10.434714 9.440941 3.712328 4.831187 27 C 12.596242 11.653725 10.710043 4.854143 3.507450 28 C 12.995055 11.841303 11.022352 5.056573 2.592704 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523144 8.776180 2.830226 4.833905 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862064 4.024868 3.517127 5.827882 13.201353 35 H 6.133681 5.251469 5.824786 7.895455 14.509335 36 H 6.190329 4.678729 4.164560 2.552755 9.713803 37 H 9.218663 8.870247 7.696737 3.344740 7.698459 38 H 11.127178 10.485740 9.398111 4.066493 5.633198 39 H 13.402283 12.556044 11.561428 5.818870 3.484595 40 H 12.634955 11.193330 10.588985 4.856643 3.491355 41 H 10.162356 8.782726 8.145439 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627145 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660745 3.838275 2.404175 18 C 4.698871 5.359550 5.053453 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836531 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218522 5.641430 4.738769 5.883231 24 C 8.974042 7.624610 5.689305 4.788991 5.792463 25 C 10.328738 9.050335 7.007737 6.153478 7.062415 26 C 11.441288 10.018518 8.097823 7.286562 8.287241 27 C 12.703051 11.343878 9.339629 8.545740 9.479456 28 C 12.959989 11.785375 9.625552 8.829253 9.615484 29 C 11.995000 10.981001 8.733570 7.926245 8.588407 30 C 10.654050 9.608264 7.394724 6.553234 7.256775 31 C 14.330734 13.194680 10.999236 10.223307 10.967822 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155681 3.404454 3.747406 2.778408 2.175329 35 H 5.458419 6.302396 6.125854 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681882 37 H 9.654532 7.955489 6.557273 5.689066 6.847417 38 H 11.415886 9.845823 8.110204 7.328417 8.435417 39 H 13.575863 12.131058 10.206445 9.435261 10.422344 40 H 12.383772 11.525591 9.208659 8.423837 8.950408 41 H 9.942322 9.061676 6.785455 5.939898 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542731 5.742092 6.165851 5.524375 4.314031 23 C 6.509094 7.736547 8.337990 7.848747 6.698766 24 C 6.612688 7.740256 8.114277 7.460813 6.338330 25 C 7.918067 8.963323 9.218835 8.503287 7.447991 26 C 9.070618 10.160478 10.505092 9.842198 8.768883 27 C 10.293107 11.323635 11.579121 10.873443 9.851286 28 C 10.502772 11.427549 11.516994 10.733060 9.795335 29 C 9.532316 10.384467 10.362718 9.524615 8.637408 30 C 8.201825 9.107613 9.154041 8.336015 7.386552 31 C 11.862270 12.741432 12.770126 11.966721 11.077664 32 H 4.597016 4.653196 4.852114 4.853542 4.740924 33 H 3.998331 5.085276 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905588 3.932128 2.699608 37 H 7.368894 8.601688 9.281306 8.861141 7.728430 38 H 9.134974 10.296055 10.773627 10.186369 9.068254 39 H 11.194560 12.254159 12.567251 11.893905 10.855598 40 H 9.929294 10.678615 10.518708 9.629451 8.837171 41 H 7.500190 8.329234 8.265397 7.391337 6.490448 42 H 4.044322 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544523 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225875 32 H 6.489013 7.726913 9.826878 9.942859 11.273786 33 H 4.648790 5.306280 6.699944 7.282981 8.733578 34 H 3.892986 4.636602 6.310898 6.641686 8.012564 35 H 6.067217 7.165124 9.292801 9.036987 10.083736 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199345 4.841628 2.722698 2.742882 2.165585 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954306 6.188694 5.904567 4.627129 3.408402 41 H 4.473327 3.765973 4.049549 2.664149 2.147983 42 H 2.697412 3.880051 6.081442 5.890122 7.081465 43 H 2.828948 3.538342 5.256507 5.446305 6.767975 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422090 13.663959 13.865458 12.852360 11.528228 33 H 9.589491 10.945759 11.504650 10.809024 9.434462 34 H 9.054402 10.332270 10.679861 9.820280 8.468728 35 H 11.375041 12.404979 12.283308 11.103564 9.947074 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220926 5.258389 5.288554 4.298183 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245930 9.402236 9.547363 8.565560 7.282969 43 H 7.731399 8.995365 9.398647 8.628804 7.304424 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066836 4.876006 3.505433 0.000000 35 H 13.494635 5.436346 6.991743 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590167 10.691908 7.331821 7.063740 10.222178 38 H 4.581906 12.432707 9.311416 8.993222 11.677540 39 H 2.669250 14.558631 11.667751 11.168277 13.399956 40 H 2.672855 13.185763 11.440785 10.317030 11.195646 41 H 4.600288 10.766866 8.997353 7.879589 9.036746 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160475 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589304 2.240893 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547350 6.311446 4.962533 4.303520 0.000000 41 H 4.118533 4.774544 4.300161 4.962437 2.487304 42 H 2.700717 7.058693 8.381415 10.315792 8.934369 43 H 3.403368 6.086140 7.641391 9.793978 9.193209 41 42 43 41 H 0.000000 42 H 6.583021 0.000000 43 H 6.829241 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160225305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710562826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000044 0.000026 -0.000014 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1933 1796. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 0.000000037 0.000000011 2 9 -0.000000491 -0.000000447 0.000000198 3 9 -0.000000703 0.000000193 -0.000000056 4 8 0.000000163 0.000000122 -0.000000056 5 1 0.000000210 -0.000000080 0.000000031 6 7 -0.000000219 0.000000555 -0.000000246 7 7 -0.000000534 0.000000533 -0.000000234 8 7 -0.000000247 0.000000535 -0.000000238 9 7 0.000000156 -0.000000036 0.000000015 10 7 0.000000518 -0.000000491 0.000000227 11 6 -0.000000504 0.000000568 -0.000000249 12 6 -0.000000057 0.000000533 -0.000000236 13 6 -0.000000164 0.000000483 -0.000000207 14 6 -0.000000121 0.000000177 -0.000000047 15 6 -0.000000357 -0.000000024 0.000000003 16 6 -0.000000295 -0.000000161 0.000000087 17 6 -0.000000545 -0.000000330 0.000000154 18 6 -0.000000859 -0.000000326 0.000000113 19 6 -0.000000858 -0.000000039 0.000000098 20 6 -0.000000646 -0.000000053 0.000000015 21 6 -0.000000083 0.000000075 -0.000000014 22 6 0.000000188 -0.000000017 -0.000000063 23 6 0.000000675 -0.000000123 -0.000000004 24 6 0.000000415 -0.000000120 0.000000061 25 6 0.000000446 -0.000000186 0.000000097 26 6 0.000000715 -0.000000218 0.000000125 27 6 0.000000720 -0.000000182 0.000000140 28 6 0.000000471 -0.000000339 0.000000205 29 6 0.000000198 -0.000000395 0.000000239 30 6 0.000000182 -0.000000231 0.000000137 31 6 0.000000550 -0.000000495 0.000000015 32 1 -0.000000699 0.000000594 -0.000000260 33 1 0.000000179 0.000000504 -0.000000235 34 1 -0.000000087 -0.000000152 0.000000078 35 1 -0.000001008 -0.000000417 0.000000199 36 1 -0.000000292 0.000000071 -0.000000038 37 1 0.000000898 -0.000000123 0.000000048 38 1 0.000000940 -0.000000163 0.000000050 39 1 0.000000970 -0.000000292 0.000000091 40 1 0.000000006 -0.000000402 0.000000158 41 1 -0.000000030 -0.000000242 0.000000100 42 1 -0.000000365 0.000000516 -0.000000239 43 1 0.000000026 0.000000586 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000019 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 96 DE= -1.82D-11 DEPred=-1.25D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00075 0.00257 0.00535 0.00609 0.00871 Eigenvalues --- 0.01139 0.01394 0.01520 0.01591 0.01795 Eigenvalues --- 0.01828 0.01884 0.01986 0.02027 0.02061 Eigenvalues --- 0.02063 0.02124 0.02131 0.02152 0.02168 Eigenvalues --- 0.02170 0.02185 0.02196 0.02202 0.02211 Eigenvalues --- 0.02268 0.02323 0.02353 0.02449 0.02481 Eigenvalues --- 0.02499 0.03486 0.04621 0.05299 0.05542 Eigenvalues --- 0.05764 0.06302 0.06419 0.07283 0.07527 Eigenvalues --- 0.08164 0.08294 0.09362 0.12643 0.14032 Eigenvalues --- 0.15103 0.15569 0.15868 0.15902 0.15978 Eigenvalues --- 0.15997 0.16008 0.16026 0.16040 0.16147 Eigenvalues --- 0.16511 0.16626 0.19590 0.21616 0.22031 Eigenvalues --- 0.22957 0.23176 0.23281 0.23641 0.23684 Eigenvalues --- 0.24014 0.24560 0.24880 0.24933 0.24947 Eigenvalues --- 0.25171 0.25294 0.25882 0.26061 0.26179 Eigenvalues --- 0.27775 0.31869 0.33152 0.33899 0.34399 Eigenvalues --- 0.34572 0.34924 0.35057 0.35270 0.35298 Eigenvalues --- 0.35318 0.35411 0.35487 0.35534 0.35844 Eigenvalues --- 0.36047 0.36103 0.36717 0.37278 0.40201 Eigenvalues --- 0.40934 0.41173 0.41805 0.42273 0.42494 Eigenvalues --- 0.43337 0.44021 0.44956 0.45382 0.45618 Eigenvalues --- 0.45774 0.46189 0.46630 0.47095 0.48688 Eigenvalues --- 0.48847 0.51169 0.51916 0.52287 0.53106 Eigenvalues --- 0.53951 0.54317 0.54630 0.56032 0.57858 Eigenvalues --- 0.60383 0.67508 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.10543417D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.45578931D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00000 -0.00000 -0.83159 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00000 0.00000 -3.10918 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00001 0.00001 -2.96714 D80 0.17255 0.00000 0.00000 0.00001 0.00001 0.17256 D81 0.19362 0.00000 0.00000 0.00001 0.00001 0.19363 D82 -2.94987 0.00000 0.00000 0.00001 0.00001 -2.94986 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11883 D87 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.636174D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767731 2 9 0 -0.083845 7.408580 1.301452 3 9 0 3.023833 10.139021 4.855565 4 8 0 2.705927 5.902439 5.080489 5 1 0 1.753006 5.744103 5.047657 6 7 0 4.790331 6.209169 1.518912 7 7 0 4.790070 8.214299 2.570607 8 7 0 4.681794 7.206348 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112502 9.178043 15.967689 11 6 0 4.855793 7.563846 1.423998 12 6 0 4.670878 6.022918 2.818364 13 6 0 4.425365 7.483157 4.851300 14 6 0 2.925404 7.294827 5.180926 15 6 0 2.069766 8.089612 4.135558 16 6 0 1.313789 7.389144 3.191949 17 6 0 0.638647 8.094480 2.203737 18 6 0 0.638875 9.495152 2.177024 19 6 0 1.427175 10.145327 3.095519 20 6 0 2.153021 9.479380 4.039607 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646971 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109503 26 6 0 1.215228 6.443639 12.212621 27 6 0 0.857588 6.921029 13.464287 28 6 0 0.557678 8.280374 13.629493 29 6 0 0.622587 9.153160 12.534089 30 6 0 0.980699 8.665583 11.286991 31 6 0 0.188212 8.776321 14.918942 32 1 0 4.962241 8.086607 0.483649 33 1 0 4.574576 5.079717 3.334968 34 1 0 1.295450 6.306352 3.159610 35 1 0 -0.023170 10.010603 1.482526 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578059 4.605297 10.009649 38 1 0 1.460603 5.391814 12.104694 39 1 0 0.812942 6.251905 14.317333 40 1 0 0.390659 10.204681 12.668841 41 1 0 1.034900 9.330068 10.431278 42 1 0 4.729538 8.509735 5.044909 43 1 0 5.000984 6.799682 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578995 0.966543 0.000000 6 N 6.825981 5.024288 5.449542 4.138074 4.679067 7 N 6.491398 5.100489 3.470617 3.998482 4.632645 8 N 5.317810 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222803 10 N 9.350053 14.772621 11.586171 11.713422 11.598239 11 C 7.237124 4.943597 4.665110 4.555450 5.105845 12 C 5.580279 5.179620 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861861 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956005 23 C 1.696514 8.524881 6.629816 4.442438 4.359704 24 C 2.562703 8.665303 6.088161 4.896625 4.846889 25 C 3.993160 9.902539 7.084262 6.353099 6.278002 26 C 4.687197 11.030518 8.429305 7.306326 7.219091 27 C 6.065418 12.208954 9.442361 8.645343 8.545560 28 C 6.766602 12.375466 9.301521 9.129897 9.028255 29 C 6.313871 11.389238 8.105408 8.394263 8.303384 30 C 5.003752 10.120490 6.907146 7.009426 6.932590 31 C 8.190934 13.688710 10.543683 10.554300 10.444386 32 H 8.269703 5.156695 5.204179 5.567089 6.051171 33 H 5.038789 5.591035 5.505777 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417098 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298011 7.699151 5.220276 5.094001 38 H 4.398594 11.097869 8.805085 7.151994 7.071872 39 H 6.757446 13.097912 10.465312 9.435297 9.331050 40 H 7.149426 11.715839 8.245313 9.025123 8.935054 41 H 4.950278 9.396671 5.974850 6.570534 6.508317 42 H 4.901825 6.196343 2.366402 3.300646 4.063061 43 H 3.913205 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544103 14.298455 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794353 14.343649 13 C 3.586232 2.422630 1.437373 4.685477 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140807 2.837848 4.670259 12.080823 16 C 4.034569 3.626497 3.383943 5.632834 12.978982 17 C 4.610842 4.169324 4.327231 6.712184 13.826955 18 C 5.335296 4.362099 4.820891 6.961697 13.814759 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899347 3.272983 3.448522 5.075149 12.145062 21 C 5.695333 4.538402 3.756133 2.378313 9.923889 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765170 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277933 10.434710 9.440935 3.712327 4.831186 27 C 12.596238 11.653721 10.710038 4.854143 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139659 10.840680 10.125592 4.214258 3.511493 30 C 10.768596 9.523146 8.776182 2.830228 4.833904 31 C 14.398979 13.189933 12.404234 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201357 35 H 6.133679 5.251467 5.824784 7.895460 14.509344 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218661 8.870245 7.696734 3.344740 7.698457 38 H 11.127171 10.485732 9.398103 4.066491 5.633198 39 H 13.402278 12.556039 11.561421 5.818869 3.484594 40 H 12.634958 11.193335 10.588989 4.856645 3.491354 41 H 10.162359 8.782732 8.145444 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966583 43 H 4.011318 3.242777 2.081802 4.627142 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641427 4.738768 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328737 9.050332 7.007735 6.153478 7.062417 26 C 11.441284 10.018513 8.097816 7.286561 8.287244 27 C 12.703048 11.343873 9.339623 8.545739 9.479459 28 C 12.959989 11.785373 9.625550 8.829253 9.615487 29 C 11.995002 10.981001 8.733572 7.926246 8.588410 30 C 10.654052 9.608265 7.394726 6.553235 7.256776 31 C 14.330734 13.194678 10.999234 10.223307 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155680 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415879 9.845815 8.110194 7.328414 8.435420 39 H 13.575858 12.131051 10.206437 9.435260 10.422347 40 H 12.383777 11.525594 9.208664 8.423839 8.950409 41 H 9.942326 9.061679 6.785461 5.939900 6.499674 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612692 7.740261 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218841 8.503291 7.447993 26 C 9.070624 10.160487 10.505100 9.842204 8.768885 27 C 10.293113 11.323644 11.579130 10.873449 9.851289 28 C 10.502776 11.427555 11.517001 10.733065 9.795338 29 C 9.532318 10.384471 10.362722 9.524619 8.637411 30 C 8.201826 9.107616 9.154045 8.336019 7.386554 31 C 11.862274 12.741438 12.770133 11.966727 11.077667 32 H 4.597015 4.653195 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932128 2.699609 37 H 7.368899 8.601694 9.281312 8.861145 7.728432 38 H 9.134982 10.296065 10.773636 10.186375 9.068256 39 H 11.194567 12.254170 12.567261 11.893912 10.855600 40 H 9.929295 10.678616 10.518710 9.629454 8.837175 41 H 7.500190 8.329233 8.265397 7.391339 6.490450 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104795 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310902 6.641690 8.012567 35 H 6.067219 7.165128 9.292808 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188695 5.904566 4.627129 3.408401 41 H 4.473330 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081439 5.890119 7.081463 43 H 2.828947 3.538339 5.256501 5.446300 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663956 13.865458 12.852363 11.528230 33 H 9.589486 10.945754 11.504647 10.809023 9.434462 34 H 9.054408 10.332276 10.679865 9.820281 8.468729 35 H 11.375052 12.404991 12.283317 11.103569 9.947078 36 H 6.241208 7.311722 7.303595 6.217301 4.921494 37 H 2.892099 4.220926 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245923 9.402229 9.547361 8.565563 7.282972 43 H 7.731390 8.995357 9.398643 8.628805 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876005 3.505432 0.000000 35 H 13.494644 5.436344 6.991741 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885845 37 H 6.590165 10.691907 7.331817 7.063745 10.222186 38 H 4.581906 12.432701 9.311408 8.993230 11.677552 39 H 2.669250 14.558627 11.667745 11.168284 13.399969 40 H 2.672855 13.185768 11.440787 10.317029 11.195649 41 H 4.600288 10.766871 8.997355 7.879588 9.036747 42 H 10.871580 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589301 2.240897 0.000000 39 H 8.311508 4.674705 2.460690 0.000000 40 H 6.547353 6.311444 4.962533 4.303520 0.000000 41 H 4.118537 4.774542 4.300161 4.962436 2.487304 42 H 2.700718 7.058689 8.381404 10.315783 8.934375 43 H 3.403369 6.086134 7.641376 9.793966 9.193213 41 42 43 41 H 0.000000 42 H 6.583029 0.000000 43 H 6.829247 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159852695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710190157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000011 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 307. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000000020 -0.000000014 2 9 -0.000000478 -0.000000435 0.000000221 3 9 -0.000000697 0.000000193 -0.000000062 4 8 0.000000189 0.000000111 -0.000000057 5 1 0.000000188 -0.000000086 0.000000029 6 7 -0.000000218 0.000000549 -0.000000261 7 7 -0.000000531 0.000000537 -0.000000233 8 7 -0.000000249 0.000000524 -0.000000235 9 7 0.000000161 -0.000000065 -0.000000016 10 7 0.000000522 -0.000000501 0.000000198 11 6 -0.000000506 0.000000580 -0.000000264 12 6 -0.000000058 0.000000542 -0.000000223 13 6 -0.000000177 0.000000456 -0.000000226 14 6 -0.000000073 0.000000211 -0.000000070 15 6 -0.000000352 -0.000000042 0.000000032 16 6 -0.000000309 -0.000000166 0.000000080 17 6 -0.000000551 -0.000000274 0.000000117 18 6 -0.000000806 -0.000000254 0.000000181 19 6 -0.000000912 -0.000000200 0.000000037 20 6 -0.000000678 0.000000038 -0.000000016 21 6 -0.000000088 0.000000070 -0.000000054 22 6 0.000000146 0.000000039 0.000000067 23 6 0.000000659 -0.000000105 0.000000041 24 6 0.000000438 -0.000000110 0.000000001 25 6 0.000000448 -0.000000195 0.000000081 26 6 0.000000733 -0.000000242 0.000000097 27 6 0.000000751 -0.000000299 0.000000126 28 6 0.000000480 -0.000000342 0.000000163 29 6 0.000000201 -0.000000322 0.000000140 30 6 0.000000184 -0.000000223 0.000000095 31 6 0.000000491 -0.000000412 0.000000237 32 1 -0.000000700 0.000000592 -0.000000260 33 1 0.000000179 0.000000501 -0.000000231 34 1 -0.000000088 -0.000000174 0.000000076 35 1 -0.000000989 -0.000000443 0.000000227 36 1 -0.000000292 0.000000090 -0.000000037 37 1 0.000000897 -0.000000135 0.000000048 38 1 0.000000934 -0.000000164 0.000000055 39 1 0.000000964 -0.000000308 0.000000125 40 1 0.000000000 -0.000000378 0.000000170 41 1 -0.000000028 -0.000000250 0.000000111 42 1 -0.000000359 0.000000530 -0.000000232 43 1 0.000000028 0.000000584 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000989 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000011 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 97 Trust test= 0.00D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00073 0.00253 0.00535 0.00608 0.00870 Eigenvalues --- 0.01140 0.01394 0.01521 0.01591 0.01795 Eigenvalues --- 0.01829 0.01887 0.01987 0.02027 0.02061 Eigenvalues --- 0.02063 0.02124 0.02130 0.02151 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02211 Eigenvalues --- 0.02274 0.02324 0.02352 0.02449 0.02480 Eigenvalues --- 0.02499 0.03488 0.04630 0.05301 0.05542 Eigenvalues --- 0.05765 0.06298 0.06421 0.07281 0.07545 Eigenvalues --- 0.08164 0.08295 0.09361 0.12643 0.14028 Eigenvalues --- 0.15124 0.15571 0.15869 0.15907 0.15978 Eigenvalues --- 0.15997 0.16008 0.16026 0.16039 0.16147 Eigenvalues --- 0.16510 0.16637 0.19602 0.21624 0.22032 Eigenvalues --- 0.22954 0.23184 0.23281 0.23641 0.23686 Eigenvalues --- 0.24015 0.24560 0.24881 0.24930 0.24946 Eigenvalues --- 0.25176 0.25300 0.25884 0.26060 0.26182 Eigenvalues --- 0.27770 0.31852 0.33140 0.33947 0.34398 Eigenvalues --- 0.34596 0.34928 0.35063 0.35270 0.35298 Eigenvalues --- 0.35316 0.35412 0.35480 0.35536 0.35845 Eigenvalues --- 0.36055 0.36120 0.36714 0.37296 0.40156 Eigenvalues --- 0.40966 0.41158 0.41821 0.42278 0.42499 Eigenvalues --- 0.43313 0.44001 0.44957 0.45382 0.45668 Eigenvalues --- 0.45774 0.46180 0.46633 0.47114 0.48686 Eigenvalues --- 0.48861 0.51186 0.51926 0.52280 0.53105 Eigenvalues --- 0.53956 0.54213 0.54642 0.56031 0.57779 Eigenvalues --- 0.60374 0.67596 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.89701313D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34098137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 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1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 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2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 0.00000 0.00000 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-3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00001 0.00001 -2.96713 D80 0.17256 0.00000 0.00000 0.00001 0.00001 0.17257 D81 0.19363 0.00000 0.00000 0.00001 0.00001 0.19364 D82 -2.94986 0.00000 0.00000 0.00001 0.00001 -2.94985 D83 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 0.00000 0.00000 -3.11883 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.851027D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320774 7.767732 2 9 0 -0.083847 7.408585 1.301455 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705926 5.902438 5.080488 5 1 0 1.753006 5.744104 5.047657 6 7 0 4.790328 6.209167 1.518910 7 7 0 4.790071 8.214297 2.570607 8 7 0 4.681794 7.206345 3.464338 9 7 0 1.891364 7.702491 8.786325 10 7 0 -0.112507 9.178042 15.967687 11 6 0 4.855792 7.563845 1.423997 12 6 0 4.670876 6.022916 2.818362 13 6 0 4.425366 7.483154 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191951 17 6 0 0.638647 8.094484 2.203740 18 6 0 0.638877 9.495156 2.177027 19 6 0 1.427179 10.145329 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754870 5.480947 9.399411 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277030 7.306405 11.109502 26 6 0 1.215236 6.443641 12.212623 27 6 0 0.857596 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622576 9.153159 12.534086 30 6 0 0.980689 8.665582 11.286989 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962240 8.086606 0.483648 33 1 0 4.574573 5.079715 3.334966 34 1 0 1.295448 6.306354 3.159611 35 1 0 -0.023169 10.010608 1.482531 36 1 0 2.585219 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460621 5.391818 12.104697 39 1 0 0.812957 6.251909 14.317336 40 1 0 0.390641 10.204678 12.668837 41 1 0 1.034884 9.330065 10.431274 42 1 0 4.729542 8.509731 5.044908 43 1 0 5.000985 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449541 4.138074 4.679067 7 N 6.491398 5.100490 3.470615 3.998482 4.632645 8 N 5.317811 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586173 11.713422 11.598238 11 C 7.237124 4.943598 4.665109 4.555450 5.105845 12 C 5.580280 5.179621 4.879061 2.998793 3.682589 13 C 4.263131 5.739335 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147742 2.375444 3.643785 5.060671 4.853060 19 C 6.759375 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956005 23 C 1.696514 8.524879 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846888 25 C 3.993159 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030518 8.429304 7.306326 7.219092 27 C 6.065418 12.208954 9.442361 8.645343 8.545560 28 C 6.766601 12.375462 9.301522 9.129897 9.028254 29 C 6.313870 11.389231 8.105410 8.394263 8.303382 30 C 5.003751 10.120483 6.907148 7.009426 6.932587 31 C 8.190933 13.688705 10.543684 10.554300 10.444385 32 H 8.269704 5.156697 5.204177 5.567089 6.051172 33 H 5.038790 5.591036 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217522 3.379474 3.629880 37 H 2.431806 9.298010 7.699152 5.220276 5.094001 38 H 4.398594 11.097872 8.805083 7.151994 7.071874 39 H 6.757446 13.097913 10.465311 9.435297 9.331051 40 H 7.149426 11.715829 8.245317 9.025123 8.935051 41 H 4.950278 9.396661 5.974854 6.570534 6.508314 42 H 4.901826 6.196344 2.366401 3.300646 4.063061 43 H 3.913206 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670258 12.080822 16 C 4.034569 3.626498 3.383943 5.632833 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961695 13.814755 19 C 5.412010 3.913242 4.400701 6.210329 12.999959 20 C 4.899346 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476238 7.957149 6.838785 2.308627 7.765169 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277933 10.434708 9.440934 3.712327 4.831186 27 C 12.596238 11.653720 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201354 35 H 6.133680 5.251468 5.824785 7.895458 14.509339 36 H 6.190329 4.678730 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696735 3.344740 7.698456 38 H 11.127169 10.485728 9.398099 4.066490 5.633198 39 H 13.402277 12.556037 11.561420 5.818869 3.484594 40 H 12.634961 11.193339 10.588994 4.856646 3.491354 41 H 10.162362 8.782736 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242778 2.081802 4.627143 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624608 5.689303 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062416 26 C 11.441283 10.018512 8.097815 7.286560 8.287243 27 C 12.703047 11.343873 9.339622 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995004 10.981004 8.733576 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557270 5.689066 6.847420 38 H 11.415877 9.845813 8.110190 7.328413 8.435420 39 H 13.575857 12.131050 10.206435 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950407 41 H 9.942330 9.061683 6.785467 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165853 5.524376 4.314032 23 C 6.509097 7.736551 8.337994 7.848750 6.698768 24 C 6.612690 7.740260 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218838 8.503290 7.447992 26 C 9.070624 10.160486 10.505100 9.842203 8.768884 27 C 10.293113 11.323643 11.579129 10.873448 9.851289 28 C 10.502774 11.427551 11.516998 10.733063 9.795337 29 C 9.532314 10.384465 10.362717 9.524616 8.637410 30 C 8.201822 9.107610 9.154039 8.336016 7.386553 31 C 11.862272 12.741434 12.770129 11.966725 11.077666 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368898 8.601693 9.281311 8.861144 7.728432 38 H 9.134983 10.296067 10.773638 10.186375 9.068255 39 H 11.194568 12.254170 12.567262 11.893912 10.855600 40 H 9.929289 10.678609 10.518703 9.629450 8.837173 41 H 7.500184 8.329225 8.265390 7.391334 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892986 4.636604 6.310901 6.641689 8.012566 35 H 6.067218 7.165127 9.292806 9.036991 10.083740 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742882 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081439 5.890119 7.081464 43 H 2.828948 3.538340 5.256503 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865458 12.852364 11.528232 33 H 9.589486 10.945755 11.504649 10.809026 9.434464 34 H 9.054408 10.332276 10.679863 9.820277 8.468725 35 H 11.375051 12.404989 12.283312 11.103562 9.947072 36 H 6.241207 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220927 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245920 9.402228 9.547363 8.565568 7.282977 43 H 7.731388 8.995356 9.398645 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876006 3.505432 0.000000 35 H 13.494639 5.436345 6.991742 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331819 7.063744 10.222184 38 H 4.581906 12.432698 9.311406 8.993232 11.677554 39 H 2.669250 14.558626 11.667744 11.168285 13.399969 40 H 2.672855 13.185771 11.440790 10.317024 11.195640 41 H 4.600288 10.766874 8.997359 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777106 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381398 10.315780 8.934382 43 H 3.403369 6.086135 7.641371 9.793964 9.193221 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829256 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159764481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710101917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 3362 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2282 2104. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 0.000000015 -0.000000009 2 9 -0.000000485 -0.000000444 0.000000203 3 9 -0.000000719 0.000000178 -0.000000073 4 8 0.000000150 0.000000108 -0.000000056 5 1 0.000000227 -0.000000072 0.000000034 6 7 -0.000000218 0.000000562 -0.000000239 7 7 -0.000000531 0.000000566 -0.000000257 8 7 -0.000000240 0.000000526 -0.000000236 9 7 0.000000145 -0.000000057 0.000000057 10 7 0.000000516 -0.000000491 0.000000227 11 6 -0.000000505 0.000000562 -0.000000242 12 6 -0.000000063 0.000000506 -0.000000250 13 6 -0.000000170 0.000000469 -0.000000198 14 6 -0.000000114 0.000000156 -0.000000079 15 6 -0.000000369 -0.000000002 -0.000000005 16 6 -0.000000298 -0.000000148 0.000000082 17 6 -0.000000537 -0.000000320 0.000000162 18 6 -0.000000838 -0.000000308 0.000000132 19 6 -0.000000854 -0.000000122 0.000000105 20 6 -0.000000651 -0.000000008 0.000000012 21 6 -0.000000081 0.000000089 -0.000000051 22 6 0.000000174 -0.000000016 -0.000000044 23 6 0.000000664 -0.000000072 0.000000027 24 6 0.000000409 -0.000000129 0.000000096 25 6 0.000000450 -0.000000201 0.000000082 26 6 0.000000734 -0.000000192 0.000000051 27 6 0.000000756 -0.000000324 0.000000101 28 6 0.000000491 -0.000000359 0.000000131 29 6 0.000000209 -0.000000316 0.000000117 30 6 0.000000193 -0.000000290 0.000000108 31 6 0.000000490 -0.000000413 0.000000230 32 1 -0.000000700 0.000000593 -0.000000255 33 1 0.000000181 0.000000510 -0.000000232 34 1 -0.000000087 -0.000000159 0.000000078 35 1 -0.000001009 -0.000000423 0.000000201 36 1 -0.000000293 0.000000093 -0.000000031 37 1 0.000000902 -0.000000125 0.000000043 38 1 0.000000928 -0.000000155 0.000000062 39 1 0.000000960 -0.000000302 0.000000131 40 1 0.000000000 -0.000000370 0.000000180 41 1 -0.000000027 -0.000000236 0.000000113 42 1 -0.000000358 0.000000536 -0.000000238 43 1 0.000000029 0.000000587 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001009 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000009 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 98 Trust test= 0.00D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00075 0.00252 0.00534 0.00607 0.00869 Eigenvalues --- 0.01139 0.01394 0.01522 0.01591 0.01795 Eigenvalues --- 0.01829 0.01886 0.01987 0.02027 0.02062 Eigenvalues --- 0.02063 0.02124 0.02130 0.02151 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02201 0.02211 Eigenvalues --- 0.02274 0.02324 0.02352 0.02448 0.02481 Eigenvalues --- 0.02499 0.03488 0.04627 0.05299 0.05542 Eigenvalues --- 0.05763 0.06299 0.06420 0.07279 0.07536 Eigenvalues --- 0.08164 0.08294 0.09363 0.12646 0.14024 Eigenvalues --- 0.15119 0.15569 0.15865 0.15906 0.15978 Eigenvalues --- 0.15997 0.16008 0.16025 0.16040 0.16147 Eigenvalues --- 0.16513 0.16626 0.19603 0.21619 0.22031 Eigenvalues --- 0.22953 0.23182 0.23281 0.23641 0.23686 Eigenvalues --- 0.24014 0.24561 0.24880 0.24929 0.24946 Eigenvalues --- 0.25175 0.25299 0.25885 0.26068 0.26180 Eigenvalues --- 0.27783 0.31857 0.33141 0.33925 0.34398 Eigenvalues --- 0.34583 0.34926 0.35059 0.35271 0.35297 Eigenvalues --- 0.35316 0.35412 0.35482 0.35538 0.35846 Eigenvalues --- 0.36053 0.36105 0.36720 0.37285 0.40151 Eigenvalues --- 0.40959 0.41150 0.41850 0.42277 0.42497 Eigenvalues --- 0.43328 0.44010 0.44960 0.45378 0.45649 Eigenvalues --- 0.45771 0.46183 0.46632 0.47109 0.48677 Eigenvalues --- 0.48867 0.51175 0.51933 0.52285 0.53105 Eigenvalues --- 0.53950 0.54293 0.54632 0.56030 0.57824 Eigenvalues --- 0.60372 0.67555 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.09517884D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.54227029D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 -0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00000 -0.00000 -0.83159 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96713 -0.00000 0.00000 -0.00001 -0.00001 -2.96714 D80 0.17257 -0.00000 0.00000 -0.00001 -0.00001 0.17256 D81 0.19364 -0.00000 0.00000 -0.00001 -0.00001 0.19362 D82 -2.94985 -0.00000 0.00000 -0.00001 -0.00001 -2.94987 D83 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.913967D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083844 7.408578 1.301451 3 9 0 3.023830 10.139021 4.855565 4 8 0 2.705927 5.902439 5.080489 5 1 0 1.753007 5.744103 5.047657 6 7 0 4.790332 6.209169 1.518912 7 7 0 4.790070 8.214300 2.570608 8 7 0 4.681794 7.206349 3.464339 9 7 0 1.891362 7.702490 8.786325 10 7 0 -0.112501 9.178043 15.967689 11 6 0 4.855793 7.563847 1.423998 12 6 0 4.670879 6.022919 2.818364 13 6 0 4.425364 7.483158 4.851300 14 6 0 2.925404 7.294827 5.180926 15 6 0 2.069765 8.089612 4.135558 16 6 0 1.313789 7.389143 3.191949 17 6 0 0.638647 8.094479 2.203736 18 6 0 0.638875 9.495151 2.177023 19 6 0 1.427174 10.145327 3.095518 20 6 0 2.153019 9.479380 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399412 24 6 0 1.646971 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109503 26 6 0 1.215225 6.443638 12.212621 27 6 0 0.857586 6.921029 13.464287 28 6 0 0.557679 8.280374 13.629493 29 6 0 0.622590 9.153161 12.534090 30 6 0 0.980702 8.665583 11.286992 31 6 0 0.188213 8.776321 14.918943 32 1 0 4.962242 8.086608 0.483650 33 1 0 4.574577 5.079718 3.334969 34 1 0 1.295451 6.306351 3.159609 35 1 0 -0.023171 10.010601 1.482525 36 1 0 2.585213 8.898028 6.640208 37 1 0 1.578061 4.605297 10.009649 38 1 0 1.460597 5.391813 12.104693 39 1 0 0.812937 6.251904 14.317333 40 1 0 0.390665 10.204682 12.668842 41 1 0 1.034905 9.330069 10.431279 42 1 0 4.729537 8.509736 5.044909 43 1 0 5.000984 6.799683 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578995 0.966543 0.000000 6 N 6.825981 5.024287 5.449543 4.138074 4.679067 7 N 6.491398 5.100488 3.470617 3.998482 4.632645 8 N 5.317810 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222803 10 N 9.350054 14.772623 11.586171 11.713422 11.598240 11 C 7.237123 4.943596 4.665111 4.555450 5.105845 12 C 5.580279 5.179620 4.879063 2.998793 3.682588 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861861 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956005 23 C 1.696514 8.524882 6.629815 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846889 25 C 3.993160 9.902540 7.084262 6.353099 6.278003 26 C 4.687197 11.030518 8.429305 7.306326 7.219091 27 C 6.065418 12.208955 9.442361 8.645343 8.545560 28 C 6.766602 12.375468 9.301521 9.129897 9.028255 29 C 6.313871 11.389241 8.105407 8.394263 8.303385 30 C 5.003752 10.120492 6.907145 7.009426 6.932591 31 C 8.190934 13.688712 10.543683 10.554301 10.444387 32 H 8.269703 5.156695 5.204179 5.567089 6.051171 33 H 5.038788 5.591035 5.505777 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417098 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151801 2.217521 3.379474 3.629880 37 H 2.431806 9.298012 7.699151 5.220276 5.094002 38 H 4.398594 11.097868 8.805086 7.151995 7.071872 39 H 6.757446 13.097912 10.465313 9.435297 9.331050 40 H 7.149427 11.715842 8.245312 9.025123 8.935055 41 H 4.950279 9.396675 5.974849 6.570534 6.508319 42 H 4.901825 6.196343 2.366402 3.300646 4.063061 43 H 3.913205 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544103 14.298454 13.535383 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794353 14.343649 13 C 3.586232 2.422630 1.437373 4.685477 12.125962 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978984 17 C 4.610842 4.169324 4.327231 6.712185 13.826957 18 C 5.335296 4.362099 4.820891 6.961697 13.814760 19 C 5.412010 3.913242 4.400701 6.210330 12.999963 20 C 4.899347 3.272984 3.448522 5.075149 12.145062 21 C 5.695333 4.538402 3.756133 2.378313 9.923889 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765170 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277933 10.434710 9.440935 3.712327 4.831187 27 C 12.596238 11.653722 10.710039 4.854143 3.507450 28 C 12.995053 11.841303 11.022350 5.056574 2.592704 29 C 12.139658 10.840679 10.125591 4.214258 3.511493 30 C 10.768595 9.523145 8.776181 2.830227 4.833904 31 C 14.398979 13.189933 12.404234 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862062 4.024866 3.517125 5.827885 13.201358 35 H 6.133680 5.251467 5.824784 7.895461 14.509346 36 H 6.190329 4.678731 4.164561 2.552755 9.713804 37 H 9.218660 8.870244 7.696733 3.344740 7.698457 38 H 11.127172 10.485733 9.398104 4.066491 5.633198 39 H 13.402278 12.556039 11.561422 5.818870 3.484595 40 H 12.634957 11.193334 10.588988 4.856644 3.491355 41 H 10.162358 8.782731 8.145442 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966583 43 H 4.011318 3.242777 2.081802 4.627142 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641427 4.738768 5.883234 24 C 8.974041 7.624607 5.689302 4.788990 5.792465 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441284 10.018513 8.097817 7.286561 8.287244 27 C 12.703048 11.343874 9.339623 8.545740 9.479459 28 C 12.959989 11.785373 9.625550 8.829253 9.615487 29 C 11.995002 10.981001 8.733570 7.926246 8.588410 30 C 10.654051 9.608264 7.394725 6.553235 7.256777 31 C 14.330734 13.194677 10.999234 10.223307 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155680 3.404452 3.747405 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654530 7.955485 6.557269 5.689066 6.847420 38 H 11.415880 9.845816 8.110195 7.328415 8.435420 39 H 13.575859 12.131052 10.206438 9.435260 10.422347 40 H 12.383776 11.525592 9.208662 8.423838 8.950410 41 H 9.942325 9.061678 6.785459 5.939899 6.499675 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509098 7.736553 8.337996 7.848751 6.698768 24 C 6.612692 7.740262 8.114283 7.460818 6.338332 25 C 7.918072 8.963329 9.218842 8.503292 7.447994 26 C 9.070624 10.160487 10.505100 9.842204 8.768885 27 C 10.293114 11.323644 11.579130 10.873449 9.851289 28 C 10.502777 11.427556 11.517002 10.733066 9.795338 29 C 9.532320 10.384473 10.362724 9.524620 8.637411 30 C 8.201828 9.107618 9.154046 8.336020 7.386555 31 C 11.862275 12.741440 12.770134 11.966728 11.077667 32 H 4.597015 4.653195 4.852114 4.853543 4.740926 33 H 3.998330 5.085274 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932128 2.699609 37 H 7.368899 8.601695 9.281313 8.861145 7.728432 38 H 9.134982 10.296065 10.773636 10.186375 9.068256 39 H 11.194567 12.254170 12.567261 11.893912 10.855601 40 H 9.929297 10.678619 10.518712 9.629455 8.837175 41 H 7.500192 8.329236 8.265400 7.391340 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699940 7.282978 8.733574 34 H 3.892986 4.636605 6.310903 6.641690 8.012568 35 H 6.067219 7.165129 9.292809 9.036994 10.083744 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081462 43 H 2.828947 3.538339 5.256501 5.446300 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663957 13.865458 12.852362 11.528230 33 H 9.589486 10.945754 11.504647 10.809023 9.434461 34 H 9.054408 10.332277 10.679866 9.820283 8.468731 35 H 11.375052 12.404991 12.283318 11.103571 9.947080 36 H 6.241209 7.311722 7.303595 6.217301 4.921493 37 H 2.892098 4.220926 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245923 9.402230 9.547361 8.565561 7.282971 43 H 7.731390 8.995357 9.398642 8.628803 7.304423 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066841 4.876005 3.505431 0.000000 35 H 13.494645 5.436345 6.991741 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885845 37 H 6.590166 10.691906 7.331817 7.063745 10.222186 38 H 4.581906 12.432702 9.311409 8.993229 11.677552 39 H 2.669250 14.558628 11.667745 11.168284 13.399969 40 H 2.672855 13.185768 11.440786 10.317031 11.195652 41 H 4.600288 10.766870 8.997354 7.879590 9.036750 42 H 10.871579 4.586750 3.835744 4.494687 6.126289 43 H 10.777102 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589302 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311444 4.962533 4.303520 0.000000 41 H 4.118536 4.774542 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381406 10.315784 8.934373 43 H 3.403369 6.086133 7.641378 9.793967 9.193211 41 42 43 41 H 0.000000 42 H 6.583026 0.000000 43 H 6.829244 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159542459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709879941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000009 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3183 972. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 0.000000035 -0.000000028 2 9 -0.000000490 -0.000000429 0.000000215 3 9 -0.000000700 0.000000187 -0.000000081 4 8 0.000000168 0.000000133 -0.000000050 5 1 0.000000212 -0.000000078 0.000000039 6 7 -0.000000232 0.000000577 -0.000000217 7 7 -0.000000529 0.000000570 -0.000000300 8 7 -0.000000235 0.000000537 -0.000000217 9 7 0.000000143 0.000000073 0.000000048 10 7 0.000000515 -0.000000491 0.000000227 11 6 -0.000000504 0.000000560 -0.000000223 12 6 -0.000000050 0.000000481 -0.000000301 13 6 -0.000000205 0.000000487 -0.000000166 14 6 -0.000000097 0.000000165 -0.000000130 15 6 -0.000000428 0.000000022 -0.000000076 16 6 -0.000000283 -0.000000114 0.000000114 17 6 -0.000000483 -0.000000268 0.000000198 18 6 -0.000000800 -0.000000228 0.000000189 19 6 -0.000000897 -0.000000331 0.000000046 20 6 -0.000000705 -0.000000000 -0.000000021 21 6 -0.000000055 0.000000111 -0.000000098 22 6 0.000000195 -0.000000098 -0.000000097 23 6 0.000000665 -0.000000111 0.000000037 24 6 0.000000396 -0.000000212 0.000000183 25 6 0.000000450 -0.000000213 0.000000105 26 6 0.000000746 -0.000000186 0.000000006 27 6 0.000000804 -0.000000476 0.000000067 28 6 0.000000500 -0.000000386 0.000000091 29 6 0.000000199 -0.000000217 0.000000014 30 6 0.000000206 -0.000000324 0.000000064 31 6 0.000000431 -0.000000332 0.000000437 32 1 -0.000000701 0.000000587 -0.000000246 33 1 0.000000178 0.000000510 -0.000000227 34 1 -0.000000089 -0.000000146 0.000000076 35 1 -0.000000985 -0.000000449 0.000000236 36 1 -0.000000293 0.000000106 -0.000000018 37 1 0.000000890 -0.000000141 0.000000054 38 1 0.000000946 -0.000000148 0.000000074 39 1 0.000000969 -0.000000305 0.000000181 40 1 -0.000000034 -0.000000332 0.000000200 41 1 -0.000000049 -0.000000217 0.000000094 42 1 -0.000000357 0.000000522 -0.000000237 43 1 0.000000043 0.000000571 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000041 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 99 Trust test= 0.00D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00060 0.00247 0.00539 0.00618 0.00881 Eigenvalues --- 0.01136 0.01394 0.01525 0.01592 0.01794 Eigenvalues --- 0.01828 0.01885 0.01998 0.02031 0.02062 Eigenvalues --- 0.02063 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02189 0.02196 0.02202 0.02216 Eigenvalues --- 0.02278 0.02326 0.02350 0.02449 0.02481 Eigenvalues --- 0.02499 0.03499 0.04632 0.05297 0.05545 Eigenvalues --- 0.05789 0.06304 0.06425 0.07301 0.07557 Eigenvalues --- 0.08165 0.08298 0.09368 0.12651 0.14034 Eigenvalues --- 0.15169 0.15575 0.15871 0.15909 0.15978 Eigenvalues --- 0.15997 0.16008 0.16027 0.16041 0.16148 Eigenvalues --- 0.16521 0.16634 0.19624 0.21618 0.22034 Eigenvalues --- 0.22956 0.23179 0.23285 0.23651 0.23688 Eigenvalues --- 0.24016 0.24558 0.24884 0.24932 0.24962 Eigenvalues --- 0.25181 0.25299 0.25886 0.26084 0.26204 Eigenvalues --- 0.27794 0.31874 0.33129 0.33935 0.34399 Eigenvalues --- 0.34586 0.34932 0.35061 0.35273 0.35292 Eigenvalues --- 0.35315 0.35411 0.35484 0.35540 0.35848 Eigenvalues --- 0.36056 0.36114 0.36726 0.37327 0.40123 Eigenvalues --- 0.40908 0.41239 0.41953 0.42279 0.42506 Eigenvalues --- 0.43354 0.44013 0.44959 0.45375 0.45668 Eigenvalues --- 0.45777 0.46167 0.46637 0.47108 0.48770 Eigenvalues --- 0.48879 0.51197 0.51969 0.52283 0.53104 Eigenvalues --- 0.53925 0.54317 0.54655 0.56029 0.57979 Eigenvalues --- 0.60378 0.67589 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.76117605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08910 0.91090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 0.00000 2.61951 R32 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 -0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 -0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 -0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 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0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 0.00000 2.07340 A61 2.08915 -0.00000 -0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 0.00000 2.09631 A65 2.09189 0.00000 -0.00000 0.00000 -0.00000 2.09189 A66 2.09499 0.00000 -0.00000 0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 -0.00000 0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 -0.00000 0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 -0.00000 -0.00000 -0.00000 -0.00552 D2 3.08250 -0.00000 -0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 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-0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.866920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083844 7.408584 1.301450 3 9 0 3.023835 10.139021 4.855565 4 8 0 2.705923 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790330 6.209166 1.518912 7 7 0 4.790071 8.214297 2.570608 8 7 0 4.681793 7.206345 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112503 9.178041 15.967690 11 6 0 4.855794 7.563844 1.423999 12 6 0 4.670876 6.022916 2.818364 13 6 0 4.425364 7.483155 4.851301 14 6 0 2.925403 7.294827 5.180926 15 6 0 2.069766 8.089613 4.135558 16 6 0 1.313788 7.389146 3.191948 17 6 0 0.638649 8.094484 2.203736 18 6 0 0.638879 9.495156 2.177023 19 6 0 1.427179 10.145329 3.095518 20 6 0 2.153023 9.479381 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306404 11.109503 26 6 0 1.215237 6.443640 12.212623 27 6 0 0.857598 6.921030 13.464289 28 6 0 0.557678 8.280373 13.629493 29 6 0 0.622578 9.153159 12.534088 30 6 0 0.980690 8.665581 11.286990 31 6 0 0.188212 8.776320 14.918943 32 1 0 4.962243 8.086605 0.483650 33 1 0 4.574572 5.079715 3.334969 34 1 0 1.295449 6.306355 3.159608 35 1 0 -0.023166 10.010607 1.482525 36 1 0 2.585214 8.898028 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460620 5.391817 12.104696 39 1 0 0.812959 6.251908 14.317337 40 1 0 0.390643 10.204678 12.668839 41 1 0 1.034885 9.330065 10.431275 42 1 0 4.729539 8.509732 5.044909 43 1 0 5.000982 6.799679 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024287 5.449543 4.138074 4.679068 7 N 6.491397 5.100488 3.470617 3.998482 4.632645 8 N 5.317809 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222803 10 N 9.350053 14.772623 11.586173 11.713422 11.598239 11 C 7.237123 4.943596 4.665111 4.555450 5.105846 12 C 5.580278 5.179620 4.879062 2.998793 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861861 2.883500 2.397035 2.669618 22 C 1.781323 6.744143 4.200557 2.863966 2.956005 23 C 1.696514 8.524884 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846889 25 C 3.993159 9.902541 7.084262 6.353099 6.278002 26 C 4.687197 11.030523 8.429304 7.306326 7.219092 27 C 6.065418 12.208959 9.442361 8.645343 8.545561 28 C 6.766602 12.375469 9.301522 9.129897 9.028254 29 C 6.313870 11.389237 8.105410 8.394263 8.303382 30 C 5.003751 10.120489 6.907148 7.009426 6.932588 31 C 8.190933 13.688712 10.543684 10.554300 10.444386 32 H 8.269702 5.156695 5.204179 5.567089 6.051172 33 H 5.038787 5.591035 5.505777 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417098 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151800 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398594 11.097876 8.805083 7.151994 7.071874 39 H 6.757446 13.097919 10.465311 9.435296 9.331051 40 H 7.149426 11.715836 8.245317 9.025123 8.935052 41 H 4.950278 9.396667 5.974853 6.570534 6.508314 42 H 4.901824 6.196343 2.366402 3.300646 4.063062 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544103 14.298455 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685477 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978984 17 C 4.610842 4.169324 4.327231 6.712185 13.826958 18 C 5.335296 4.362099 4.820891 6.961698 13.814761 19 C 5.412010 3.913242 4.400701 6.210331 12.999964 20 C 4.899347 3.272984 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756133 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838783 2.308627 7.765169 24 C 8.852588 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712327 4.831187 27 C 12.596236 11.653719 10.710036 4.854142 3.507450 28 C 12.995053 11.841303 11.022350 5.056574 2.592704 29 C 12.139660 10.840682 10.125593 4.214258 3.511493 30 C 10.768597 9.523149 8.776183 2.830228 4.833904 31 C 14.398979 13.189934 12.404234 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862062 4.024867 3.517126 5.827885 13.201358 35 H 6.133679 5.251467 5.824784 7.895462 14.509347 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218660 8.870244 7.696733 3.344740 7.698456 38 H 11.127167 10.485727 9.398097 4.066490 5.633198 39 H 13.402275 12.556035 11.561418 5.818869 3.484595 40 H 12.634960 11.193339 10.588993 4.856646 3.491354 41 H 10.162362 8.782736 8.145448 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966584 43 H 4.011318 3.242777 2.081802 4.627141 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441282 10.018510 8.097813 7.286560 8.287245 27 C 12.703046 11.343871 9.339620 8.545739 9.479460 28 C 12.959989 11.785373 9.625550 8.829253 9.615488 29 C 11.995004 10.981002 8.733574 7.926247 8.588410 30 C 10.654054 9.608266 7.394728 6.553236 7.256777 31 C 14.330734 13.194677 10.999234 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155680 3.404452 3.747405 2.778408 2.175329 35 H 5.458418 6.302394 6.125853 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654529 7.955484 6.557268 5.689066 6.847421 38 H 11.415875 9.845811 8.110188 7.328413 8.435421 39 H 13.575856 12.131048 10.206433 9.435259 10.422349 40 H 12.383780 11.525596 9.208667 8.423840 8.950410 41 H 9.942330 9.061682 6.785466 5.939901 6.499674 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509100 7.736554 8.337998 7.848752 6.698769 24 C 6.612693 7.740263 8.114284 7.460819 6.338333 25 C 7.918072 8.963330 9.218843 8.503293 7.447994 26 C 9.070627 10.160491 10.505104 9.842207 8.768886 27 C 10.293116 11.323648 11.579134 10.873451 9.851290 28 C 10.502778 11.427557 11.517004 10.733067 9.795339 29 C 9.532318 10.384470 10.362723 9.524620 8.637412 30 C 8.201826 9.107615 9.154045 8.336020 7.386555 31 C 11.862276 12.741440 12.770135 11.966729 11.077668 32 H 4.597015 4.653195 4.852113 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932128 2.699608 37 H 7.368901 8.601697 9.281315 8.861147 7.728433 38 H 9.134986 10.296071 10.773641 10.186378 9.068256 39 H 11.194571 12.254175 12.567266 11.893915 10.855602 40 H 9.929294 10.678615 10.518709 9.629455 8.837176 41 H 7.500188 8.329230 8.265395 7.391339 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892986 4.636605 6.310904 6.641691 8.012569 35 H 6.067219 7.165129 9.292811 9.036995 10.083746 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081462 43 H 2.828947 3.538338 5.256499 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589483 10.945752 11.504647 10.809024 9.434462 34 H 9.054411 10.332279 10.679866 9.820280 8.468728 35 H 11.375057 12.404996 12.283320 11.103569 9.947078 36 H 6.241207 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402226 9.547361 8.565566 7.282975 43 H 7.731384 8.995352 9.398642 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066841 4.876005 3.505431 0.000000 35 H 13.494647 5.436344 6.991741 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885845 37 H 6.590165 10.691906 7.331816 7.063747 10.222189 38 H 4.581907 12.432697 9.311403 8.993234 11.677559 39 H 2.669250 14.558625 11.667741 11.168288 13.399975 40 H 2.672855 13.185772 11.440788 10.317027 11.195648 41 H 4.600288 10.766875 8.997357 7.879585 9.036744 42 H 10.871580 4.586750 3.835744 4.494687 6.126289 43 H 10.777102 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058688 8.381397 10.315778 8.934380 43 H 3.403369 6.086131 7.641368 9.793960 9.193218 41 42 43 41 H 0.000000 42 H 6.583035 0.000000 43 H 6.829252 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159381745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709719173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000009 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000000022 -0.000000011 2 9 -0.000000483 -0.000000443 0.000000213 3 9 -0.000000715 0.000000179 -0.000000074 4 8 0.000000198 0.000000116 -0.000000059 5 1 0.000000184 -0.000000080 0.000000029 6 7 -0.000000217 0.000000540 -0.000000274 7 7 -0.000000533 0.000000527 -0.000000210 8 7 -0.000000253 0.000000524 -0.000000240 9 7 0.000000157 -0.000000111 -0.000000002 10 7 0.000000523 -0.000000501 0.000000200 11 6 -0.000000506 0.000000582 -0.000000271 12 6 -0.000000059 0.000000560 -0.000000202 13 6 -0.000000159 0.000000463 -0.000000234 14 6 -0.000000082 0.000000163 -0.000000059 15 6 -0.000000329 -0.000000023 0.000000060 16 6 -0.000000325 -0.000000192 0.000000056 17 6 -0.000000565 -0.000000292 0.000000107 18 6 -0.000000830 -0.000000293 0.000000152 19 6 -0.000000885 -0.000000117 0.000000071 20 6 -0.000000639 0.000000048 0.000000009 21 6 -0.000000101 0.000000076 -0.000000009 22 6 0.000000156 0.000000055 0.000000070 23 6 0.000000661 -0.000000086 0.000000037 24 6 0.000000444 -0.000000077 -0.000000033 25 6 0.000000448 -0.000000181 0.000000068 26 6 0.000000723 -0.000000222 0.000000113 27 6 0.000000730 -0.000000236 0.000000147 28 6 0.000000484 -0.000000346 0.000000149 29 6 0.000000203 -0.000000362 0.000000182 30 6 0.000000180 -0.000000230 0.000000129 31 6 0.000000515 -0.000000448 0.000000146 32 1 -0.000000700 0.000000595 -0.000000268 33 1 0.000000179 0.000000499 -0.000000233 34 1 -0.000000087 -0.000000181 0.000000076 35 1 -0.000001001 -0.000000431 0.000000212 36 1 -0.000000294 0.000000081 -0.000000043 37 1 0.000000898 -0.000000132 0.000000042 38 1 0.000000934 -0.000000168 0.000000056 39 1 0.000000964 -0.000000296 0.000000108 40 1 0.000000006 -0.000000400 0.000000168 41 1 -0.000000027 -0.000000254 0.000000118 42 1 -0.000000366 0.000000529 -0.000000233 43 1 0.000000024 0.000000586 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001001 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000013 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 100 DE= -3.64D-12 DEPred=-3.87D-12 R= 9.41D-01 Trust test= 9.41D-01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00061 0.00270 0.00536 0.00610 0.00872 Eigenvalues --- 0.01140 0.01393 0.01521 0.01592 0.01795 Eigenvalues --- 0.01828 0.01886 0.01987 0.02026 0.02062 Eigenvalues --- 0.02063 0.02124 0.02131 0.02151 0.02168 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02212 Eigenvalues --- 0.02264 0.02323 0.02353 0.02449 0.02481 Eigenvalues --- 0.02499 0.03491 0.04622 0.05302 0.05544 Eigenvalues --- 0.05772 0.06315 0.06423 0.07293 0.07539 Eigenvalues --- 0.08164 0.08294 0.09363 0.12647 0.14023 Eigenvalues --- 0.15116 0.15568 0.15876 0.15897 0.15978 Eigenvalues --- 0.15997 0.16009 0.16030 0.16041 0.16149 Eigenvalues --- 0.16519 0.16645 0.19612 0.21611 0.22034 Eigenvalues --- 0.22960 0.23174 0.23284 0.23650 0.23684 Eigenvalues --- 0.24016 0.24564 0.24890 0.24945 0.24959 Eigenvalues --- 0.25176 0.25302 0.25887 0.26064 0.26221 Eigenvalues --- 0.27788 0.31887 0.33147 0.33922 0.34406 Eigenvalues --- 0.34585 0.34926 0.35065 0.35270 0.35297 Eigenvalues --- 0.35318 0.35416 0.35488 0.35539 0.35849 Eigenvalues --- 0.36057 0.36110 0.36745 0.37306 0.40215 Eigenvalues --- 0.40986 0.41230 0.41839 0.42281 0.42504 Eigenvalues --- 0.43437 0.44009 0.44960 0.45365 0.45566 Eigenvalues --- 0.45769 0.46190 0.46633 0.47097 0.48770 Eigenvalues --- 0.48870 0.51167 0.51921 0.52289 0.53104 Eigenvalues --- 0.54062 0.54306 0.54650 0.56029 0.57742 Eigenvalues --- 0.60395 0.67630 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.87646792D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.05228004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 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2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 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D45 0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10918 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96713 -0.00000 0.00000 -0.00001 -0.00001 -2.96714 D80 0.17257 -0.00000 0.00000 -0.00001 -0.00001 0.17256 D81 0.19364 -0.00000 0.00000 -0.00001 -0.00001 0.19363 D82 -2.94985 -0.00000 0.00000 -0.00001 -0.00001 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.643450D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320774 7.767732 2 9 0 -0.083847 7.408580 1.301455 3 9 0 3.023835 10.139020 4.855565 4 8 0 2.705928 5.902438 5.080489 5 1 0 1.753008 5.744103 5.047657 6 7 0 4.790330 6.209169 1.518910 7 7 0 4.790070 8.214299 2.570607 8 7 0 4.681794 7.206348 3.464338 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112505 9.178043 15.967688 11 6 0 4.855792 7.563847 1.423997 12 6 0 4.670878 6.022918 2.818362 13 6 0 4.425366 7.483156 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389144 3.191951 17 6 0 0.638646 8.094480 2.203740 18 6 0 0.638874 9.495153 2.177027 19 6 0 1.427175 10.145327 3.095521 20 6 0 2.153022 9.479380 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215227 6.443639 12.212621 27 6 0 0.857587 6.921030 13.464287 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622586 9.153161 12.534088 30 6 0 0.980698 8.665583 11.286991 31 6 0 0.188210 8.776322 14.918941 32 1 0 4.962239 8.086608 0.483648 33 1 0 4.574576 5.079717 3.334966 34 1 0 1.295450 6.306352 3.159611 35 1 0 -0.023173 10.010603 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605297 10.009649 38 1 0 1.460603 5.391814 12.104694 39 1 0 0.812941 6.251906 14.317333 40 1 0 0.390658 10.204681 12.668840 41 1 0 1.034900 9.330068 10.431277 42 1 0 4.729540 8.509734 5.044908 43 1 0 5.000986 6.799681 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024289 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470615 3.998482 4.632644 8 N 5.317811 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350053 14.772616 11.586172 11.713422 11.598239 11 C 7.237124 4.943598 4.665109 4.555450 5.105845 12 C 5.580280 5.179621 4.879061 2.998793 3.682588 13 C 4.263131 5.739335 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407883 1.344088 4.111137 4.165860 3.854082 18 C 7.147742 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956005 23 C 1.696514 8.524879 6.629816 4.442438 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846889 25 C 3.993160 9.902536 7.084262 6.353100 6.278002 26 C 4.687197 11.030515 8.429305 7.306326 7.219091 27 C 6.065418 12.208951 9.442361 8.645344 8.545560 28 C 6.766602 12.375462 9.301521 9.129897 9.028255 29 C 6.313871 11.389234 8.105408 8.394263 8.303384 30 C 5.003752 10.120486 6.907146 7.009426 6.932589 31 C 8.190934 13.688706 10.543683 10.554301 10.444386 32 H 8.269704 5.156697 5.204177 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366893 34 H 4.796663 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298009 7.699152 5.220276 5.094001 38 H 4.398594 11.097866 8.805085 7.151995 7.071872 39 H 6.757446 13.097909 10.465313 9.435297 9.331050 40 H 7.149426 11.715834 8.245313 9.025123 8.935054 41 H 4.950278 9.396668 5.974850 6.570534 6.508317 42 H 4.901826 6.196344 2.366401 3.300646 4.063061 43 H 3.913206 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383943 5.632833 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961694 13.814755 19 C 5.412010 3.913242 4.400701 6.210328 12.999959 20 C 4.899346 3.272983 3.448522 5.075148 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277934 10.434711 9.440936 3.712327 4.831186 27 C 12.596239 11.653722 10.710040 4.854143 3.507450 28 C 12.995054 11.841303 11.022352 5.056574 2.592704 29 C 12.139659 10.840680 10.125593 4.214258 3.511493 30 C 10.768596 9.523147 8.776182 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201355 35 H 6.133681 5.251468 5.824785 7.895458 14.509339 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870245 7.696735 3.344740 7.698457 38 H 11.127172 10.485733 9.398104 4.066491 5.633198 39 H 13.402279 12.556039 11.561423 5.818869 3.484594 40 H 12.634958 11.193335 10.588990 4.856645 3.491354 41 H 10.162360 8.782732 8.145445 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242778 2.081802 4.627144 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624609 5.689303 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441285 10.018514 8.097817 7.286561 8.287243 27 C 12.703049 11.343875 9.339624 8.545739 9.479458 28 C 12.959989 11.785375 9.625552 8.829253 9.615486 29 C 11.995002 10.981002 8.733573 7.926246 8.588408 30 C 10.654052 9.608266 7.394727 6.553235 7.256775 31 C 14.330734 13.194679 10.999236 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557270 5.689066 6.847419 38 H 11.415880 9.845817 8.110195 7.328415 8.435419 39 H 13.575859 12.131053 10.206439 9.435260 10.422346 40 H 12.383777 11.525595 9.208665 8.423839 8.950408 41 H 9.942326 9.061680 6.785462 5.939900 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509096 7.736550 8.337993 7.848749 6.698767 24 C 6.612690 7.740259 8.114280 7.460815 6.338331 25 C 7.918069 8.963326 9.218838 8.503289 7.447992 26 C 9.070622 10.160484 10.505097 9.842202 8.768884 27 C 10.293111 11.323641 11.579127 10.873446 9.851288 28 C 10.502774 11.427551 11.516998 10.733062 9.795336 29 C 9.532316 10.384467 10.362719 9.524616 8.637409 30 C 8.201824 9.107613 9.154041 8.336016 7.386553 31 C 11.862272 12.741435 12.770129 11.966724 11.077665 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368897 8.601692 9.281310 8.861143 7.728431 38 H 9.134980 10.296063 10.773634 10.186373 9.068255 39 H 11.194565 12.254167 12.567258 11.893910 10.855599 40 H 9.929292 10.678613 10.518706 9.629451 8.837173 41 H 7.500187 8.329230 8.265394 7.391336 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104795 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892986 4.636603 6.310901 6.641688 8.012566 35 H 6.067218 7.165126 9.292805 9.036990 10.083740 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841626 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188695 5.904566 4.627129 3.408401 41 H 4.473330 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081439 5.890120 7.081464 43 H 2.828948 3.538340 5.256503 5.446302 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663957 13.865458 12.852363 11.528230 33 H 9.589487 10.945756 11.504649 10.809025 9.434463 34 H 9.054406 10.332274 10.679863 9.820279 8.468727 35 H 11.375048 12.404987 12.283312 11.103564 9.947074 36 H 6.241208 7.311722 7.303595 6.217301 4.921494 37 H 2.892099 4.220926 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245924 9.402231 9.547363 8.565564 7.282973 43 H 7.731392 8.995359 9.398645 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494639 5.436346 6.991742 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527122 5.885844 37 H 6.590165 10.691907 7.331819 7.063743 10.222183 38 H 4.581906 12.432702 9.311410 8.993228 11.677549 39 H 2.669250 14.558628 11.667747 11.168283 13.399965 40 H 2.672855 13.185768 11.440788 10.317027 11.195644 41 H 4.600288 10.766871 8.997356 7.879586 9.036743 42 H 10.871581 4.586750 3.835744 4.494687 6.126290 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589301 2.240897 0.000000 39 H 8.311508 4.674705 2.460691 0.000000 40 H 6.547353 6.311444 4.962533 4.303520 0.000000 41 H 4.118537 4.774542 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381405 10.315784 8.934376 43 H 3.403369 6.086136 7.641378 9.793968 9.193216 41 42 43 41 H 0.000000 42 H 6.583030 0.000000 43 H 6.829249 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159818482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710155957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2857 2043. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000000092 -0.000000060 2 9 -0.000000456 -0.000000422 0.000000243 3 9 -0.000000704 0.000000184 -0.000000059 4 8 0.000000249 0.000000117 -0.000000069 5 1 0.000000131 -0.000000088 0.000000032 6 7 -0.000000215 0.000000520 -0.000000310 7 7 -0.000000537 0.000000504 -0.000000165 8 7 -0.000000245 0.000000544 -0.000000276 9 7 0.000000164 -0.000000202 0.000000018 10 7 0.000000529 -0.000000509 0.000000179 11 6 -0.000000503 0.000000601 -0.000000268 12 6 -0.000000077 0.000000591 -0.000000141 13 6 -0.000000145 0.000000461 -0.000000303 14 6 -0.000000064 0.000000146 -0.000000089 15 6 -0.000000303 -0.000000037 0.000000096 16 6 -0.000000359 -0.000000229 0.000000008 17 6 -0.000000591 -0.000000224 0.000000078 18 6 -0.000000794 -0.000000262 0.000000202 19 6 -0.000000933 -0.000000258 0.000000023 20 6 -0.000000660 0.000000148 -0.000000029 21 6 -0.000000101 0.000000056 -0.000000008 22 6 0.000000109 0.000000150 0.000000204 23 6 0.000000644 -0.000000093 0.000000102 24 6 0.000000469 0.000000031 -0.000000158 25 6 0.000000448 -0.000000189 0.000000062 26 6 0.000000736 -0.000000243 0.000000108 27 6 0.000000741 -0.000000264 0.000000156 28 6 0.000000490 -0.000000345 0.000000122 29 6 0.000000200 -0.000000350 0.000000144 30 6 0.000000176 -0.000000227 0.000000105 31 6 0.000000484 -0.000000407 0.000000255 32 1 -0.000000697 0.000000594 -0.000000271 33 1 0.000000180 0.000000479 -0.000000235 34 1 -0.000000082 -0.000000190 0.000000084 35 1 -0.000000978 -0.000000450 0.000000225 36 1 -0.000000295 0.000000109 -0.000000049 37 1 0.000000899 -0.000000141 0.000000045 38 1 0.000000952 -0.000000175 0.000000056 39 1 0.000000977 -0.000000306 0.000000124 40 1 -0.000000011 -0.000000387 0.000000170 41 1 -0.000000038 -0.000000266 0.000000120 42 1 -0.000000370 0.000000543 -0.000000225 43 1 0.000000024 0.000000577 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000370 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 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 101 Trust test= 0.00D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 -1 Eigenvalues --- 0.00060 0.00244 0.00538 0.00610 0.00882 Eigenvalues --- 0.01144 0.01393 0.01523 0.01591 0.01795 Eigenvalues --- 0.01828 0.01884 0.01998 0.02031 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02202 0.02214 Eigenvalues --- 0.02273 0.02325 0.02351 0.02449 0.02480 Eigenvalues --- 0.02499 0.03489 0.04645 0.05314 0.05544 Eigenvalues --- 0.05788 0.06310 0.06426 0.07304 0.07551 Eigenvalues --- 0.08164 0.08291 0.09357 0.12657 0.14063 Eigenvalues --- 0.15167 0.15584 0.15879 0.15908 0.15979 Eigenvalues --- 0.15997 0.16009 0.16029 0.16040 0.16150 Eigenvalues --- 0.16520 0.16688 0.19605 0.21675 0.22041 Eigenvalues --- 0.22967 0.23213 0.23291 0.23648 0.23689 Eigenvalues --- 0.24017 0.24580 0.24888 0.24930 0.24954 Eigenvalues --- 0.25182 0.25313 0.25887 0.26078 0.26212 Eigenvalues --- 0.27789 0.31887 0.33123 0.33946 0.34400 Eigenvalues --- 0.34591 0.34929 0.35072 0.35269 0.35301 Eigenvalues --- 0.35319 0.35417 0.35481 0.35544 0.35853 Eigenvalues --- 0.36061 0.36115 0.36713 0.37395 0.40183 Eigenvalues --- 0.41101 0.41221 0.41818 0.42290 0.42505 Eigenvalues --- 0.43396 0.43999 0.44957 0.45381 0.45618 Eigenvalues --- 0.45810 0.46183 0.46650 0.47153 0.48744 Eigenvalues --- 0.48925 0.51212 0.51977 0.52286 0.53102 Eigenvalues --- 0.54042 0.54094 0.54623 0.56031 0.57558 Eigenvalues --- 0.60415 0.67688 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.00107687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.96245096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96185 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00001 -0.00001 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11871 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00001 -0.00001 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00001 -0.00001 -0.13770 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00001 0.00001 -1.23934 D24 2.93597 0.00000 0.00000 0.00001 0.00001 2.93598 D25 0.84663 -0.00000 0.00000 0.00001 0.00001 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00001 0.00001 -3.07835 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01442 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00001 -0.00001 -2.23925 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.12737 0.00000 0.00000 0.00002 0.00002 0.12739 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92979 0.00000 0.00000 0.00002 0.00002 -1.92977 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00002 0.00002 2.26746 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86608 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00001 -0.00001 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00001 -0.00001 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00001 -0.00001 3.13334 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10916 D78 0.01410 0.00000 0.00000 0.00001 0.00001 0.01410 D79 -2.96714 0.00000 0.00000 0.00010 0.00010 -2.96703 D80 0.17256 0.00000 0.00000 0.00010 0.00010 0.17266 D81 0.19363 0.00000 0.00000 0.00011 0.00011 0.19374 D82 -2.94986 0.00000 0.00000 0.00011 0.00011 -2.94975 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00001 -0.00001 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.546125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190879 5.320777 7.767730 2 9 0 -0.083821 7.408638 1.301418 3 9 0 3.023862 10.139019 4.855573 4 8 0 2.705881 5.902441 5.080484 5 1 0 1.752957 5.744124 5.047653 6 7 0 4.790309 6.209139 1.518920 7 7 0 4.790085 8.214267 2.570620 8 7 0 4.681784 7.206316 3.464349 9 7 0 1.891355 7.702496 8.786326 10 7 0 -0.112503 9.178023 15.967699 11 6 0 4.855800 7.563815 1.424009 12 6 0 4.670846 6.022888 2.818371 13 6 0 4.425350 7.483128 4.851309 14 6 0 2.925384 7.294825 5.180924 15 6 0 2.069770 8.089627 4.135550 16 6 0 1.313791 7.389174 3.191931 17 6 0 0.638673 8.094524 2.203712 18 6 0 0.638928 9.495196 2.177000 19 6 0 1.427228 10.145355 3.095506 20 6 0 2.153049 9.479394 4.039603 21 6 0 2.572260 7.821419 6.510673 22 6 0 2.210252 7.097100 7.635760 23 6 0 1.754859 5.480952 9.399414 24 6 0 1.646969 6.822434 9.771884 25 6 0 1.277034 7.306407 11.109507 26 6 0 1.215357 6.443661 12.212648 27 6 0 0.857718 6.921046 13.464316 28 6 0 0.557681 8.280365 13.629500 29 6 0 0.622466 9.153134 12.534074 30 6 0 0.980580 8.665562 11.286975 31 6 0 0.188213 8.776307 14.918952 32 1 0 4.962263 8.086576 0.483663 33 1 0 4.574523 5.079687 3.334972 34 1 0 1.295434 6.306383 3.159590 35 1 0 -0.023097 10.010660 1.482493 36 1 0 2.585207 8.898028 6.640207 37 1 0 1.578039 4.605305 10.009653 38 1 0 1.460839 5.391860 12.104734 39 1 0 0.813171 6.251939 14.317380 40 1 0 0.390441 10.204635 12.668811 41 1 0 1.034687 9.330032 10.431244 42 1 0 4.729541 8.509700 5.044921 43 1 0 5.000953 6.799642 5.480942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165656 0.000000 3 F 5.691219 5.453870 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787439 4.492065 4.578995 0.966543 0.000000 6 N 6.825969 5.024266 5.449546 4.138072 4.679071 7 N 6.491387 5.100478 3.470623 3.998483 4.632650 8 N 5.317796 5.237385 3.644853 2.866387 3.636329 9 N 2.607649 7.746711 4.761306 4.199633 4.222801 10 N 9.350049 14.772656 11.586184 11.713419 11.598233 11 C 7.237114 4.943578 4.665115 4.555450 5.105850 12 C 5.580264 5.179605 4.879065 2.998791 3.682592 13 C 4.263113 5.739329 3.002989 2.346842 3.194428 14 C 3.335854 4.911093 2.864436 1.413153 1.948594 15 C 4.568800 3.624087 2.372495 2.466033 2.536472 16 C 5.097596 2.351114 3.640563 2.777575 2.518484 17 C 6.407910 1.344088 4.111137 4.165860 3.854090 18 C 7.147768 2.375444 3.643785 5.060671 4.853066 19 C 6.759393 3.604392 2.376366 4.855657 4.825745 20 C 5.585200 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861868 2.883499 2.397034 2.669614 22 C 1.781324 6.744162 4.200556 2.863965 2.956004 23 C 1.696514 8.524920 6.629815 4.442437 4.359711 24 C 2.562702 8.665337 6.088159 4.896623 4.846890 25 C 3.993158 9.902575 7.084263 6.353097 6.278001 26 C 4.687196 11.030593 8.429289 7.306322 7.219107 27 C 6.065416 12.209026 9.442350 8.645340 8.545572 28 C 6.766598 12.375502 9.301529 9.129894 9.028250 29 C 6.313866 11.389235 8.105433 8.394261 8.303364 30 C 5.003748 10.120482 6.907170 7.009424 6.932568 31 C 8.190929 13.688745 10.543694 10.554298 10.444381 32 H 8.269695 5.156674 5.204183 5.567088 6.051177 33 H 5.038772 5.591022 5.505780 2.686179 3.366895 34 H 4.796686 2.563224 4.533533 2.417098 2.022435 35 H 8.148675 2.609021 4.547319 6.104942 5.836786 36 H 3.771409 6.151802 2.217520 3.379473 3.629874 37 H 2.431808 9.298054 7.699151 5.220277 5.094011 38 H 4.398592 11.097973 8.805049 7.151986 7.071903 39 H 6.757444 13.098008 10.465292 9.435293 9.331072 40 H 7.149422 11.715807 8.245356 9.025122 8.935024 41 H 4.950274 9.396624 5.974896 6.570533 6.508279 42 H 4.901808 6.196338 2.366405 3.300646 4.063062 43 H 3.913177 6.610161 3.930829 2.496536 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965503 6.877467 6.029605 0.000000 10 N 15.544101 14.298459 13.535383 7.600312 0.000000 11 C 1.359576 1.319895 2.078719 7.937939 15.453434 12 C 1.318156 2.208561 1.348298 6.794346 14.343645 13 C 3.586232 2.422630 1.437373 4.685469 12.125961 14 C 4.250522 3.337091 2.457521 3.772842 11.363525 15 C 4.217147 3.140805 2.837846 4.670270 12.080839 16 C 4.034554 3.626490 3.383937 5.632851 12.979004 17 C 4.610824 4.169314 4.327223 6.712206 13.826987 18 C 5.335279 4.362089 4.820884 6.961719 13.814797 19 C 5.412000 3.913236 4.400697 6.210347 12.999995 20 C 4.899342 3.272983 3.448521 5.075159 12.145083 21 C 5.695331 4.538402 3.756133 2.378313 9.923894 22 C 6.697828 5.793034 4.849853 1.338657 8.896440 23 C 8.476225 7.957137 6.838769 2.308628 7.765163 24 C 8.852578 7.979635 7.010169 1.343710 6.858037 25 C 10.272607 9.277840 8.369635 2.435455 5.388487 26 C 11.277903 10.434674 9.440895 3.712319 4.831186 27 C 12.596212 11.653692 10.710005 4.854138 3.507450 28 C 12.995048 11.841302 11.022346 5.056575 2.592704 29 C 12.139672 10.840707 10.125615 4.214267 3.511493 30 C 10.768609 9.523174 8.776206 2.830239 4.833904 31 C 14.398975 13.189936 12.404232 6.454677 1.162617 32 H 2.150836 2.097938 3.120580 8.860712 16.330949 33 H 2.149481 3.233619 2.133259 6.617837 14.083691 34 H 3.862047 4.024860 3.517119 5.827899 13.201374 35 H 6.133658 5.251454 5.824775 7.895488 14.509393 36 H 6.190330 4.678734 4.164565 2.552755 9.713812 37 H 9.218650 8.870234 7.696720 3.344740 7.698442 38 H 11.127119 10.485666 9.398031 4.066474 5.633200 39 H 13.402240 12.555993 11.561371 5.818862 3.484594 40 H 12.634987 11.193386 10.589035 4.856658 3.491354 41 H 10.162391 8.782787 8.145497 2.467491 5.656102 42 H 4.210577 2.492611 2.049219 4.764976 11.966584 43 H 4.011319 3.242777 2.081802 4.627128 11.906982 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232407 3.200956 1.547257 0.000000 15 C 3.923123 3.573789 2.535530 1.567352 0.000000 16 C 3.962559 3.643639 3.527629 2.561685 1.397339 17 C 4.321313 4.574702 4.660740 3.838275 2.404175 18 C 4.698855 5.359537 5.053448 4.369562 2.803364 19 C 4.605796 5.252866 4.377104 3.836530 2.391771 20 C 4.220857 4.447262 3.131660 2.582917 1.395562 21 C 5.581672 4.612144 2.510354 1.473170 2.442466 22 C 6.767762 5.515042 3.578946 2.564513 3.640922 23 C 8.806885 7.218504 5.641409 4.738767 5.883249 24 C 8.974032 7.624595 5.689287 4.788988 5.792478 25 C 10.328731 9.050321 7.007722 6.153477 7.062431 26 C 11.441254 10.018477 8.097769 7.286549 8.287263 27 C 12.703023 11.343843 9.339584 8.545731 9.479479 28 C 12.959987 11.785365 9.625544 8.829255 9.615502 29 C 11.995023 10.981015 8.733598 7.926257 8.588419 30 C 10.654072 9.608279 7.394754 6.553246 7.256784 31 C 14.330735 13.194672 10.999231 10.223310 10.967841 32 H 1.081141 3.129632 4.441706 5.180735 4.658628 33 H 3.146711 1.079714 2.845708 3.321751 3.996805 34 H 4.155669 3.404439 3.747401 2.778407 2.175329 35 H 5.458397 6.302380 6.125849 5.454145 3.887052 36 H 5.843324 5.217543 2.930568 2.194422 2.681883 37 H 9.654521 7.955472 6.557253 5.689066 6.847436 38 H 11.415823 9.845754 8.110111 7.328390 8.435439 39 H 13.575819 12.131007 10.206379 9.435246 10.422370 40 H 12.383816 11.525625 9.208715 8.423857 8.950415 41 H 9.942369 9.061715 6.785524 5.939921 6.499674 42 H 3.744548 3.338443 1.088057 2.179312 2.842147 43 H 4.130827 2.793134 1.093119 2.154810 3.473611 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400926 0.000000 19 C 2.760200 2.371291 1.373964 0.000000 20 C 2.406641 2.753488 2.400438 1.364419 0.000000 21 C 3.575560 4.728980 5.031900 4.286623 3.005130 22 C 4.542749 5.742112 6.165872 5.524391 4.314040 23 C 6.509124 7.736585 8.338028 7.848774 6.698781 24 C 6.612714 7.740290 8.114312 7.460839 6.338344 25 C 7.918094 8.963359 9.218874 8.503316 7.448008 26 C 9.070668 10.160546 10.505158 9.842240 8.768900 27 C 10.293155 11.323702 11.579188 10.873487 9.851307 28 C 10.502798 11.427586 11.517038 10.733095 9.795356 29 C 9.532320 10.384473 10.362734 9.524637 8.637429 30 C 8.201825 9.107614 9.154051 8.336033 7.386569 31 C 11.862296 12.741470 12.770171 11.966759 11.077687 32 H 4.597003 4.653178 4.852095 4.853532 4.740921 33 H 3.998320 5.085263 6.027149 5.968568 5.071238 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972877 4.910916 4.905591 3.932130 2.699609 37 H 7.368927 8.601730 9.281347 8.861170 7.728446 38 H 9.135039 10.296144 10.773708 10.186414 9.068265 39 H 11.194621 12.254245 12.567335 11.893957 10.855618 40 H 9.929282 10.678599 10.518704 9.629465 8.837193 41 H 7.500165 8.329201 8.265376 7.391339 6.490464 42 H 4.044317 4.998003 5.092081 4.169036 2.930747 43 H 4.379758 5.607712 6.099943 5.445697 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534067 2.226152 1.396405 0.000000 25 C 4.805426 3.603002 2.546571 1.469802 0.000000 26 C 6.020957 4.729133 3.021946 2.507406 1.401804 27 C 7.218274 5.986017 4.404788 3.777128 2.422696 28 C 7.412615 6.328983 5.211869 4.265362 2.795788 29 C 6.469661 5.544530 4.959166 3.756523 2.422447 30 C 5.104809 4.159752 3.782081 2.477236 1.402384 31 C 8.791737 7.742948 6.616573 5.695427 4.225873 32 H 6.489012 7.726910 9.826868 9.942851 11.273781 33 H 4.648788 5.306271 6.699923 7.282964 8.733562 34 H 3.892991 4.636618 6.310928 6.641710 8.012588 35 H 6.067227 7.165150 9.292848 9.037030 10.083785 36 H 1.084451 2.091665 4.469800 3.872439 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931934 38 H 6.199317 4.841610 2.722708 2.742877 2.165584 39 H 8.154897 6.878239 5.066319 4.656417 3.408449 40 H 6.954330 6.188706 5.904555 4.627130 3.408401 41 H 4.473356 3.765988 4.049536 2.664150 2.147983 42 H 2.697410 3.880039 6.081419 5.890102 7.081449 43 H 2.828945 3.538324 5.256471 5.446275 6.767948 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422060 13.663935 13.865459 12.852385 11.528251 33 H 9.589449 10.945722 11.504636 10.809033 9.434472 34 H 9.054452 10.332317 10.679883 9.820276 8.468721 35 H 11.375125 12.405065 12.283363 11.103583 9.947086 36 H 6.241194 7.311712 7.303601 6.217322 4.921516 37 H 2.892106 4.220926 5.258374 5.288532 4.298162 38 H 1.085446 2.133221 3.388816 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410738 2.157245 1.085193 2.150925 41 H 3.396643 3.877378 3.399732 2.150143 1.084769 42 H 8.245866 9.402183 9.547356 8.565599 7.283010 43 H 7.731321 8.995298 9.398628 8.628832 7.304456 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926457 4.161933 0.000000 34 H 12.066857 4.875994 3.505419 0.000000 35 H 13.494692 5.436320 6.991729 4.274675 0.000000 36 H 8.619629 6.649202 5.427862 4.527122 5.885849 37 H 6.590151 10.691899 7.331801 7.063773 10.222229 38 H 4.581908 12.432649 9.311347 8.993292 11.677645 39 H 2.669250 14.558592 11.667700 11.168340 13.400062 40 H 2.672854 13.185809 11.440811 10.317008 11.195640 41 H 4.600288 10.766913 8.997385 7.879555 9.036720 42 H 10.871578 4.586750 3.835745 4.494683 6.126283 43 H 10.777091 5.160475 2.783033 4.400324 7.179088 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589270 2.240930 0.000000 39 H 8.311491 4.674713 2.460694 0.000000 40 H 6.547387 6.311419 4.962534 4.303521 0.000000 41 H 4.118580 4.774518 4.300160 4.962437 2.487305 42 H 2.700723 7.058670 8.381306 10.315713 8.934444 43 H 3.403374 6.086105 7.641261 9.793883 9.193272 41 42 43 41 H 0.000000 42 H 6.583112 0.000000 43 H 6.829321 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410396 0.0578757 0.0550332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158377456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6708714054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000097 0.000058 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2855 2667. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000000002 0.000000050 2 9 -0.000000460 -0.000000442 0.000000198 3 9 -0.000000751 0.000000117 -0.000000103 4 8 -0.000000048 -0.000000049 -0.000000130 5 1 0.000000418 -0.000000056 0.000000060 6 7 -0.000000151 0.000000564 -0.000000280 7 7 -0.000000496 0.000000489 -0.000000334 8 7 -0.000000390 0.000000436 -0.000000251 9 7 0.000000204 0.000000026 -0.000000157 10 7 0.000000499 -0.000000462 0.000000287 11 6 -0.000000530 0.000000711 -0.000000325 12 6 -0.000000014 0.000000517 -0.000000141 13 6 -0.000000183 0.000000345 -0.000000060 14 6 0.000000047 0.000000538 -0.000000102 15 6 -0.000000370 -0.000000215 0.000000150 16 6 -0.000000281 0.000000021 0.000000071 17 6 -0.000000547 -0.000000596 0.000000157 18 6 -0.000000819 -0.000000138 0.000000136 19 6 -0.000000741 -0.000000123 0.000000180 20 6 -0.000000696 0.000000050 -0.000000005 21 6 -0.000000191 0.000000081 -0.000000203 22 6 0.000000170 0.000000117 -0.000000107 23 6 0.000000692 -0.000000032 -0.000000058 24 6 0.000000340 -0.000000305 0.000000429 25 6 0.000000439 -0.000000200 0.000000082 26 6 0.000000749 -0.000000209 0.000000020 27 6 0.000000689 -0.000000180 0.000000178 28 6 0.000000484 -0.000000353 0.000000173 29 6 0.000000201 -0.000000326 0.000000252 30 6 0.000000194 -0.000000310 0.000000142 31 6 0.000000555 -0.000000521 -0.000000018 32 1 -0.000000701 0.000000591 -0.000000271 33 1 0.000000142 0.000000561 -0.000000197 34 1 -0.000000096 -0.000000149 0.000000106 35 1 -0.000001081 -0.000000436 0.000000203 36 1 -0.000000287 0.000000055 -0.000000039 37 1 0.000000898 -0.000000157 0.000000060 38 1 0.000000905 -0.000000158 0.000000057 39 1 0.000000956 -0.000000292 0.000000082 40 1 0.000000022 -0.000000410 0.000000161 41 1 -0.000000010 -0.000000214 0.000000086 42 1 -0.000000332 0.000000485 -0.000000274 43 1 0.000000028 0.000000630 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001081 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000055 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 102 DE= 2.36D-11 DEPred=-1.55D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 -1 Eigenvalues --- 0.00060 0.00269 0.00535 0.00611 0.00873 Eigenvalues --- 0.01139 0.01394 0.01522 0.01592 0.01795 Eigenvalues --- 0.01828 0.01886 0.01991 0.02028 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02185 0.02196 0.02202 0.02214 Eigenvalues --- 0.02269 0.02323 0.02356 0.02449 0.02481 Eigenvalues --- 0.02498 0.03494 0.04635 0.05311 0.05541 Eigenvalues --- 0.05770 0.06311 0.06422 0.07292 0.07548 Eigenvalues --- 0.08165 0.08294 0.09361 0.12652 0.14059 Eigenvalues --- 0.15107 0.15586 0.15871 0.15897 0.15979 Eigenvalues --- 0.15998 0.16008 0.16028 0.16038 0.16149 Eigenvalues --- 0.16532 0.16647 0.19592 0.21640 0.22035 Eigenvalues --- 0.22959 0.23185 0.23284 0.23643 0.23686 Eigenvalues --- 0.24022 0.24574 0.24882 0.24926 0.24945 Eigenvalues --- 0.25170 0.25303 0.25885 0.26082 0.26192 Eigenvalues --- 0.27801 0.31887 0.33161 0.33908 0.34403 Eigenvalues --- 0.34562 0.34926 0.35075 0.35269 0.35300 Eigenvalues --- 0.35318 0.35413 0.35492 0.35540 0.35853 Eigenvalues --- 0.36053 0.36109 0.36711 0.37317 0.40197 Eigenvalues --- 0.41031 0.41184 0.41810 0.42287 0.42505 Eigenvalues --- 0.43421 0.44029 0.44963 0.45382 0.45641 Eigenvalues --- 0.45811 0.46183 0.46650 0.47164 0.48712 Eigenvalues --- 0.48912 0.51212 0.51983 0.52296 0.53099 Eigenvalues --- 0.53963 0.54426 0.54638 0.56032 0.57731 Eigenvalues --- 0.60419 0.67575 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.33259903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40657 0.59343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53924 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11741 D41 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23925 0.00000 0.00000 0.00000 0.00001 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12739 -0.00000 -0.00001 -0.00000 -0.00001 0.12738 D46 -3.00616 -0.00000 -0.00001 -0.00000 -0.00001 -3.00617 D47 -1.92977 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 0.00000 -0.00001 -0.00000 -0.00001 1.21986 D49 2.26746 -0.00000 -0.00001 -0.00000 -0.00001 2.26745 D50 -0.86608 -0.00000 -0.00001 -0.00000 -0.00001 -0.86609 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00001 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D76 3.13334 -0.00000 0.00000 -0.00000 0.00000 3.13335 D77 -3.10916 -0.00000 -0.00001 0.00000 -0.00001 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96703 -0.00000 -0.00006 0.00000 -0.00006 -2.96709 D80 0.17266 -0.00000 -0.00006 0.00000 -0.00006 0.17260 D81 0.19374 -0.00000 -0.00007 0.00000 -0.00006 0.19367 D82 -2.94975 -0.00000 -0.00006 0.00000 -0.00006 -2.94982 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00001 0.00000 -0.00001 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00001 -0.00000 -0.00001 -3.11882 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12388 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00552 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.279231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320775 7.767731 2 9 0 -0.083842 7.408605 1.301446 3 9 0 3.023850 10.139019 4.855567 4 8 0 2.705911 5.902439 5.080486 5 1 0 1.752990 5.744110 5.047657 6 7 0 4.790323 6.209157 1.518912 7 7 0 4.790077 8.214286 2.570611 8 7 0 4.681790 7.206334 3.464340 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112508 9.178036 15.967690 11 6 0 4.855796 7.563834 1.424000 12 6 0 4.670865 6.022906 2.818363 13 6 0 4.425362 7.483143 4.851302 14 6 0 2.925399 7.294825 5.180925 15 6 0 2.069769 8.089618 4.135557 16 6 0 1.313788 7.389156 3.191946 17 6 0 0.638654 8.094499 2.203733 18 6 0 0.638893 9.495171 2.177021 19 6 0 1.427197 10.145339 3.095518 20 6 0 2.153035 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210264 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399413 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306406 11.109503 26 6 0 1.215279 6.443648 12.212631 27 6 0 0.857639 6.921037 13.464298 28 6 0 0.557676 8.280371 13.629494 29 6 0 0.622535 9.153150 12.534081 30 6 0 0.980649 8.665575 11.286983 31 6 0 0.188208 8.776317 14.918944 32 1 0 4.962250 8.086596 0.483653 33 1 0 4.574554 5.079705 3.334966 34 1 0 1.295441 6.306365 3.159606 35 1 0 -0.023147 10.010628 1.482523 36 1 0 2.585216 8.898027 6.640207 37 1 0 1.578052 4.605300 10.009650 38 1 0 1.460699 5.391833 12.104710 39 1 0 0.813033 6.251920 14.317351 40 1 0 0.390568 10.204663 12.668826 41 1 0 1.034813 9.330053 10.431262 42 1 0 4.729544 8.509719 5.044912 43 1 0 5.000975 6.799663 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165635 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787433 4.492059 4.578996 0.966543 0.000000 6 N 6.825979 5.024286 5.449542 4.138074 4.679071 7 N 6.491395 5.100489 3.470616 3.998482 4.632648 8 N 5.317806 5.237392 3.644848 2.866386 3.636326 9 N 2.607649 7.746691 4.761307 4.199634 4.222801 10 N 9.350051 14.772624 11.586177 11.713421 11.598235 11 C 7.237122 4.943596 4.665110 4.555451 5.105849 12 C 5.580275 5.179618 4.879061 2.998793 3.682591 13 C 4.263125 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097581 2.351114 3.640562 2.777575 2.518479 17 C 6.407892 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060672 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956003 23 C 1.696514 8.524891 6.629816 4.442439 4.359706 24 C 2.562703 8.665311 6.088161 4.896625 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278000 26 C 4.687196 11.030541 8.429299 7.306325 7.219096 27 C 6.065417 12.208975 9.442358 8.645343 8.545563 28 C 6.766600 12.375471 9.301525 9.129896 9.028251 29 C 6.313869 11.389227 8.105419 8.394263 8.303374 30 C 5.003750 10.120477 6.907157 7.009426 6.932579 31 C 8.190932 13.688714 10.543688 10.554300 10.444382 32 H 8.269702 5.156695 5.204178 5.567090 6.051176 33 H 5.038784 5.591032 5.505776 2.686180 3.366894 34 H 4.796671 2.563223 4.533533 2.417098 2.022429 35 H 8.148653 2.609021 4.547319 6.104942 5.836781 36 H 3.771409 6.151798 2.217521 3.379474 3.629877 37 H 2.431807 9.298023 7.699152 5.220277 5.094004 38 H 4.398593 11.097905 8.805071 7.151992 7.071883 39 H 6.757445 13.097943 10.465305 9.435296 9.331057 40 H 7.149424 11.715815 8.245332 9.025123 8.935040 41 H 4.950277 9.396643 5.974870 6.570534 6.508300 42 H 4.901819 6.196343 2.366402 3.300646 4.063062 43 H 3.913196 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544105 14.298458 13.535386 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125965 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080826 16 C 4.034568 3.626498 3.383942 5.632837 12.978985 17 C 4.610840 4.169324 4.327230 6.712188 13.826959 18 C 5.335294 4.362099 4.820890 6.961700 13.814765 19 C 5.412008 3.913241 4.400700 6.210333 12.999968 20 C 4.899345 3.272983 3.448521 5.075150 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272615 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434697 9.440921 3.712324 4.831186 27 C 12.596230 11.653711 10.710027 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139666 10.840692 10.125603 4.214261 3.511493 30 C 10.768603 9.523158 8.776193 2.830232 4.833904 31 C 14.398980 13.189936 12.404236 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862062 4.024868 3.517126 5.827887 13.201358 35 H 6.133677 5.251467 5.824783 7.895464 14.509351 36 H 6.190330 4.678732 4.164562 2.552755 9.713808 37 H 9.218659 8.870242 7.696730 3.344740 7.698451 38 H 11.127153 10.485707 9.398076 4.066484 5.633199 39 H 13.402266 12.556022 11.561403 5.818866 3.484594 40 H 12.634971 11.193356 10.589009 4.856650 3.491354 41 H 10.162374 8.782755 8.145467 2.467478 5.656102 42 H 4.210577 2.492611 2.049219 4.764983 11.966587 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321328 4.574713 4.660744 3.838275 2.404175 18 C 4.698869 5.359547 5.053452 4.369562 2.803364 19 C 4.605804 5.252871 4.377106 3.836530 2.391771 20 C 4.220860 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578952 2.564514 3.640915 23 C 8.806893 7.218516 5.641421 4.738768 5.883238 24 C 8.974039 7.624605 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441274 10.018501 8.097799 7.286556 8.287249 27 C 12.703040 11.343864 9.339610 8.545736 9.479464 28 C 12.959990 11.785373 9.625550 8.829254 9.615490 29 C 11.995012 10.981009 8.733585 7.926251 8.588410 30 C 10.654061 9.608273 7.394740 6.553240 7.256776 31 C 14.330736 13.194678 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155682 3.404451 3.747406 2.778408 2.175329 35 H 5.458416 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681880 37 H 9.654529 7.955483 6.557264 5.689066 6.847425 38 H 11.415859 9.845794 8.110163 7.328405 8.435425 39 H 13.575845 12.131036 10.206416 9.435255 10.422354 40 H 12.383794 11.525608 9.208687 8.423846 8.950408 41 H 9.942344 9.061696 6.785489 5.939908 6.499671 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031893 4.286618 3.005127 22 C 4.542737 5.742098 6.165857 5.524380 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612696 7.740268 8.114288 7.460822 6.338335 25 C 7.918075 8.963334 9.218847 8.503296 7.447997 26 C 9.070637 10.160504 10.505117 9.842214 8.768889 27 C 10.293125 11.323660 11.579146 10.873459 9.851294 28 C 10.502779 11.427559 11.517007 10.733071 9.795342 29 C 9.532313 10.384463 10.362718 9.524620 8.637415 30 C 8.201820 9.107608 9.154039 8.336018 7.386557 31 C 11.862277 12.741442 12.770139 11.966733 11.077672 32 H 4.597016 4.653195 4.852113 4.853542 4.740925 33 H 3.998327 5.085272 6.027156 5.968572 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368907 8.601705 9.281322 8.861152 7.728436 38 H 9.135001 10.296091 10.773660 10.186387 9.068257 39 H 11.194584 12.254193 12.567283 11.893925 10.855605 40 H 9.929283 10.678600 10.518698 9.629452 8.837179 41 H 7.500174 8.329212 8.265380 7.391333 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104801 4.159747 3.782086 2.477235 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273785 33 H 4.648789 5.306277 6.699936 7.282975 8.733572 34 H 3.892986 4.636607 6.310909 6.641694 8.012571 35 H 6.067219 7.165132 9.292818 9.037000 10.083751 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199332 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954317 6.188699 5.904562 4.627129 3.408401 41 H 4.473341 3.765980 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081432 5.890114 7.081459 43 H 2.828948 3.538336 5.256492 5.446294 6.767966 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663949 13.865459 12.852373 11.528240 33 H 9.589474 10.945745 11.504646 10.809030 9.434468 34 H 9.054421 10.332288 10.679867 9.820273 8.468720 35 H 11.375072 12.405010 12.283324 11.103563 9.947071 36 H 6.241203 7.311718 7.303598 6.217310 4.921503 37 H 2.892102 4.220926 5.258382 5.288544 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245902 9.402213 9.547362 8.565580 7.282990 43 H 7.731366 8.995337 9.398641 8.628820 7.304442 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066841 4.876007 3.505429 0.000000 35 H 13.494651 5.436343 6.991739 4.274675 0.000000 36 H 8.619625 6.649201 5.427861 4.527120 5.885843 37 H 6.590159 10.691906 7.331814 7.063753 10.222197 38 H 4.581907 12.432682 9.311387 8.993251 11.677582 39 H 2.669250 14.558615 11.667730 11.168302 13.399996 40 H 2.672855 13.185785 11.440799 10.317014 11.195632 41 H 4.600288 10.766889 8.997369 7.879569 9.036725 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240910 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547367 6.311433 4.962533 4.303520 0.000000 41 H 4.118555 4.774532 4.300161 4.962437 2.487305 42 H 2.700721 7.058683 8.381366 10.315757 8.934406 43 H 3.403372 6.086125 7.641333 9.793937 9.193242 41 42 43 41 H 0.000000 42 H 6.583065 0.000000 43 H 6.829281 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158809305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709146538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000058 -0.000034 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1943 768. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 0.000000045 0.000000046 2 9 -0.000000495 -0.000000450 0.000000197 3 9 -0.000000696 0.000000204 -0.000000054 4 8 0.000000143 0.000000131 -0.000000045 5 1 0.000000238 -0.000000078 0.000000032 6 7 -0.000000223 0.000000575 -0.000000226 7 7 -0.000000525 0.000000573 -0.000000276 8 7 -0.000000231 0.000000525 -0.000000217 9 7 0.000000143 0.000000002 0.000000042 10 7 0.000000513 -0.000000492 0.000000229 11 6 -0.000000508 0.000000545 -0.000000242 12 6 -0.000000060 0.000000495 -0.000000281 13 6 -0.000000190 0.000000463 -0.000000169 14 6 -0.000000121 0.000000171 -0.000000067 15 6 -0.000000396 -0.000000029 -0.000000042 16 6 -0.000000270 -0.000000114 0.000000119 17 6 -0.000000517 -0.000000327 0.000000183 18 6 -0.000000860 -0.000000349 0.000000112 19 6 -0.000000863 -0.000000029 0.000000084 20 6 -0.000000662 -0.000000105 0.000000019 21 6 -0.000000071 0.000000086 -0.000000065 22 6 0.000000196 -0.000000057 -0.000000111 23 6 0.000000675 -0.000000104 -0.000000018 24 6 0.000000401 -0.000000191 0.000000143 25 6 0.000000451 -0.000000220 0.000000108 26 6 0.000000731 -0.000000196 0.000000066 27 6 0.000000762 -0.000000317 0.000000088 28 6 0.000000481 -0.000000361 0.000000170 29 6 0.000000196 -0.000000311 0.000000146 30 6 0.000000193 -0.000000276 0.000000101 31 6 0.000000503 -0.000000425 0.000000189 32 1 -0.000000701 0.000000592 -0.000000250 33 1 0.000000184 0.000000517 -0.000000234 34 1 -0.000000089 -0.000000146 0.000000074 35 1 -0.000001008 -0.000000419 0.000000203 36 1 -0.000000292 0.000000085 -0.000000027 37 1 0.000000904 -0.000000105 0.000000034 38 1 0.000000925 -0.000000140 0.000000062 39 1 0.000000961 -0.000000297 0.000000123 40 1 -0.000000001 -0.000000367 0.000000174 41 1 -0.000000027 -0.000000226 0.000000098 42 1 -0.000000359 0.000000532 -0.000000241 43 1 0.000000034 0.000000592 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000016 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 103 DE= 2.55D-11 DEPred=-2.28D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 Eigenvalues --- 0.00067 0.00238 0.00536 0.00614 0.00882 Eigenvalues --- 0.01144 0.01393 0.01521 0.01591 0.01795 Eigenvalues --- 0.01828 0.01887 0.01993 0.02029 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02151 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02214 Eigenvalues --- 0.02274 0.02323 0.02354 0.02449 0.02481 Eigenvalues --- 0.02498 0.03498 0.04647 0.05312 0.05540 Eigenvalues --- 0.05775 0.06296 0.06422 0.07292 0.07561 Eigenvalues --- 0.08165 0.08295 0.09363 0.12653 0.14061 Eigenvalues --- 0.15145 0.15592 0.15869 0.15909 0.15979 Eigenvalues --- 0.15997 0.16008 0.16028 0.16038 0.16145 Eigenvalues --- 0.16532 0.16665 0.19627 0.21664 0.22038 Eigenvalues --- 0.22964 0.23210 0.23285 0.23640 0.23692 Eigenvalues --- 0.24021 0.24566 0.24874 0.24919 0.24945 Eigenvalues --- 0.25167 0.25309 0.25884 0.26080 0.26183 Eigenvalues --- 0.27810 0.31801 0.33146 0.33946 0.34396 Eigenvalues --- 0.34586 0.34925 0.35081 0.35271 0.35300 Eigenvalues --- 0.35318 0.35412 0.35479 0.35537 0.35856 Eigenvalues --- 0.36058 0.36108 0.36678 0.37379 0.40167 Eigenvalues --- 0.41029 0.41162 0.41834 0.42276 0.42506 Eigenvalues --- 0.43321 0.44025 0.44968 0.45383 0.45650 Eigenvalues --- 0.45815 0.46187 0.46656 0.47206 0.48703 Eigenvalues --- 0.48891 0.51244 0.51976 0.52291 0.53094 Eigenvalues --- 0.53923 0.54255 0.54646 0.56034 0.57588 Eigenvalues --- 0.60366 0.67554 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.47377364D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.74227163D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 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0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00000 -0.00000 0.12738 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26745 D50 -0.86609 -0.00000 0.00000 -0.00000 -0.00000 -0.86609 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 -0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00001 -0.00001 -2.96710 D80 0.17260 -0.00000 0.00000 -0.00001 -0.00001 0.17260 D81 0.19367 -0.00000 0.00000 -0.00001 -0.00001 0.19367 D82 -2.94982 -0.00000 0.00000 -0.00001 -0.00001 -2.94982 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.742123D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190899 5.320775 7.767731 2 9 0 -0.083843 7.408601 1.301448 3 9 0 3.023848 10.139019 4.855567 4 8 0 2.705914 5.902439 5.080487 5 1 0 1.752993 5.744109 5.047657 6 7 0 4.790324 6.209158 1.518912 7 7 0 4.790076 8.214288 2.570610 8 7 0 4.681791 7.206336 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112508 9.178037 15.967690 11 6 0 4.855796 7.563836 1.423999 12 6 0 4.670867 6.022908 2.818364 13 6 0 4.425362 7.483146 4.851301 14 6 0 2.925400 7.294825 5.180925 15 6 0 2.069769 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191947 17 6 0 0.638652 8.094496 2.203734 18 6 0 0.638890 9.495168 2.177022 19 6 0 1.427193 10.145337 3.095518 20 6 0 2.153033 9.479385 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215271 6.443647 12.212630 27 6 0 0.857630 6.921036 13.464296 28 6 0 0.557676 8.280371 13.629493 29 6 0 0.622544 9.153152 12.534082 30 6 0 0.980658 8.665576 11.286984 31 6 0 0.188208 8.776317 14.918943 32 1 0 4.962249 8.086597 0.483652 33 1 0 4.574558 5.079706 3.334967 34 1 0 1.295442 6.306363 3.159607 35 1 0 -0.023151 10.010624 1.482524 36 1 0 2.585216 8.898027 6.640207 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460683 5.391830 12.104707 39 1 0 0.813017 6.251918 14.317348 40 1 0 0.390583 10.204666 12.668828 41 1 0 1.034828 9.330056 10.431265 42 1 0 4.729543 8.509722 5.044911 43 1 0 5.000977 6.799667 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024287 5.449542 4.138074 4.679070 7 N 6.491395 5.100490 3.470617 3.998482 4.632647 8 N 5.317806 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772623 11.586177 11.713421 11.598236 11 C 7.237122 4.943597 4.665111 4.555451 5.105848 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524889 6.629816 4.442438 4.359706 24 C 2.562703 8.665309 6.088161 4.896625 4.846888 25 C 3.993159 9.902544 7.084263 6.353099 6.278000 26 C 4.687196 11.030536 8.429300 7.306325 7.219095 27 C 6.065417 12.208971 9.442358 8.645342 8.545563 28 C 6.766600 12.375469 9.301525 9.129896 9.028252 29 C 6.313869 11.389228 8.105417 8.394263 8.303376 30 C 5.003750 10.120479 6.907155 7.009426 6.932581 31 C 8.190932 13.688712 10.543688 10.554300 10.444383 32 H 8.269702 5.156696 5.204179 5.567090 6.051175 33 H 5.038784 5.591033 5.505776 2.686179 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148652 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151798 2.217521 3.379474 3.629877 37 H 2.431807 9.298021 7.699152 5.220277 5.094003 38 H 4.398593 11.097898 8.805074 7.151992 7.071881 39 H 6.757445 13.097937 10.465306 9.435296 9.331056 40 H 7.149425 11.715818 8.245329 9.025123 8.935042 41 H 4.950277 9.396647 5.974867 6.570534 6.508303 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298458 13.535386 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453434 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125965 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080825 16 C 4.034568 3.626498 3.383943 5.632836 12.978984 17 C 4.610841 4.169325 4.327231 6.712187 13.826958 18 C 5.335295 4.362099 4.820891 6.961699 13.814763 19 C 5.412009 3.913242 4.400700 6.210332 12.999967 20 C 4.899346 3.272984 3.448521 5.075150 12.145066 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838781 2.308627 7.765167 24 C 8.852586 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277925 10.434699 9.440923 3.712325 4.831186 27 C 12.596232 11.653713 10.710029 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139665 10.840691 10.125601 4.214261 3.511493 30 C 10.768602 9.523157 8.776191 2.830231 4.833904 31 C 14.398980 13.189936 12.404236 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862063 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895464 14.509349 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218659 8.870242 7.696730 3.344740 7.698452 38 H 11.127156 10.485711 9.398080 4.066485 5.633199 39 H 13.402267 12.556025 11.561406 5.818867 3.484594 40 H 12.634969 11.193354 10.589006 4.856649 3.491354 41 H 10.162371 8.782752 8.145463 2.467477 5.656102 42 H 4.210577 2.492611 2.049219 4.764984 11.966587 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573793 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515048 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641422 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050330 7.007733 6.153478 7.062420 26 C 11.441276 10.018503 8.097802 7.286557 8.287248 27 C 12.703041 11.343865 9.339612 8.545737 9.479463 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995011 10.981008 8.733583 7.926250 8.588410 30 C 10.654060 9.608271 7.394738 6.553239 7.256776 31 C 14.330736 13.194678 10.999236 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155682 3.404451 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955483 6.557265 5.689066 6.847424 38 H 11.415862 9.845797 8.110168 7.328407 8.435424 39 H 13.575847 12.131039 10.206420 9.435255 10.422352 40 H 12.383791 11.525606 9.208683 8.423845 8.950408 41 H 9.942342 9.061693 6.785484 5.939907 6.499671 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165857 5.524379 4.314034 23 C 6.509103 7.736559 8.338002 7.848756 6.698771 24 C 6.612695 7.740266 8.114287 7.460821 6.338334 25 C 7.918074 8.963333 9.218846 8.503296 7.447996 26 C 9.070635 10.160501 10.505114 9.842212 8.768888 27 C 10.293122 11.323657 11.579143 10.873457 9.851293 28 C 10.502778 11.427558 11.517006 10.733070 9.795341 29 C 9.532313 10.384464 10.362718 9.524620 8.637414 30 C 8.201821 9.107608 9.154039 8.336018 7.386557 31 C 11.862276 12.741441 12.770138 11.966732 11.077671 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998328 5.085272 6.027157 5.968572 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699607 37 H 7.368905 8.601702 9.281320 8.861151 7.728435 38 H 9.134997 10.296087 10.773656 10.186385 9.068257 39 H 11.194581 12.254189 12.567279 11.893923 10.855604 40 H 9.929285 10.678602 10.518699 9.629452 8.837178 41 H 7.500176 8.329215 8.265383 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489014 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699936 7.282975 8.733572 34 H 3.892986 4.636606 6.310907 6.641693 8.012570 35 H 6.067219 7.165131 9.292816 9.036999 10.083749 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627129 3.408401 41 H 4.473339 3.765979 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081461 43 H 2.828947 3.538336 5.256494 5.446295 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663951 13.865459 12.852371 11.528238 33 H 9.589476 10.945746 11.504646 10.809028 9.434467 34 H 9.054419 10.332285 10.679866 9.820274 8.468721 35 H 11.375069 12.405007 12.283322 11.103563 9.947072 36 H 6.241204 7.311719 7.303598 6.217309 4.921502 37 H 2.892101 4.220926 5.258383 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245906 9.402216 9.547362 8.565578 7.282988 43 H 7.731370 8.995341 9.398642 8.628818 7.304439 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876007 3.505430 0.000000 35 H 13.494649 5.436344 6.991739 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885843 37 H 6.590160 10.691906 7.331814 7.063751 10.222195 38 H 4.581907 12.432685 9.311390 8.993247 11.677577 39 H 2.669250 14.558617 11.667732 11.168298 13.399991 40 H 2.672855 13.185783 11.440797 10.317016 11.195635 41 H 4.600288 10.766886 8.997367 7.879571 9.036728 42 H 10.871583 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381373 10.315762 8.934401 43 H 3.403371 6.086127 7.641341 9.793942 9.193237 41 42 43 41 H 0.000000 42 H 6.583060 0.000000 43 H 6.829276 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158962798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709300087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2869 2686. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 0.000000029 -0.000000015 2 9 -0.000000499 -0.000000452 0.000000194 3 9 -0.000000730 0.000000173 -0.000000090 4 8 0.000000159 0.000000109 -0.000000051 5 1 0.000000221 -0.000000074 0.000000033 6 7 -0.000000225 0.000000576 -0.000000216 7 7 -0.000000531 0.000000586 -0.000000277 8 7 -0.000000231 0.000000520 -0.000000215 9 7 0.000000155 -0.000000034 0.000000019 10 7 0.000000511 -0.000000485 0.000000240 11 6 -0.000000504 0.000000538 -0.000000236 12 6 -0.000000057 0.000000494 -0.000000300 13 6 -0.000000183 0.000000486 -0.000000180 14 6 -0.000000120 0.000000167 -0.000000048 15 6 -0.000000380 0.000000011 -0.000000024 16 6 -0.000000287 -0.000000147 0.000000109 17 6 -0.000000525 -0.000000315 0.000000159 18 6 -0.000000845 -0.000000317 0.000000127 19 6 -0.000000861 -0.000000090 0.000000096 20 6 -0.000000637 -0.000000036 0.000000035 21 6 -0.000000079 0.000000095 -0.000000035 22 6 0.000000179 -0.000000028 -0.000000056 23 6 0.000000669 -0.000000084 0.000000012 24 6 0.000000409 -0.000000134 0.000000099 25 6 0.000000447 -0.000000180 0.000000082 26 6 0.000000725 -0.000000198 0.000000079 27 6 0.000000745 -0.000000279 0.000000117 28 6 0.000000476 -0.000000340 0.000000177 29 6 0.000000205 -0.000000346 0.000000151 30 6 0.000000189 -0.000000263 0.000000121 31 6 0.000000522 -0.000000456 0.000000120 32 1 -0.000000700 0.000000594 -0.000000251 33 1 0.000000183 0.000000511 -0.000000230 34 1 -0.000000089 -0.000000162 0.000000071 35 1 -0.000001005 -0.000000423 0.000000208 36 1 -0.000000293 0.000000070 -0.000000031 37 1 0.000000898 -0.000000138 0.000000054 38 1 0.000000937 -0.000000160 0.000000060 39 1 0.000000966 -0.000000297 0.000000121 40 1 -0.000000001 -0.000000388 0.000000170 41 1 -0.000000033 -0.000000244 0.000000115 42 1 -0.000000361 0.000000525 -0.000000240 43 1 0.000000033 0.000000585 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001005 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000010 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 104 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 Eigenvalues --- 0.00062 0.00253 0.00538 0.00614 0.00885 Eigenvalues --- 0.01143 0.01394 0.01524 0.01592 0.01794 Eigenvalues --- 0.01827 0.01882 0.01996 0.02030 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02151 0.02168 Eigenvalues --- 0.02170 0.02186 0.02196 0.02202 0.02215 Eigenvalues --- 0.02268 0.02324 0.02353 0.02449 0.02482 Eigenvalues --- 0.02498 0.03503 0.04636 0.05308 0.05543 Eigenvalues --- 0.05781 0.06307 0.06419 0.07298 0.07559 Eigenvalues --- 0.08166 0.08298 0.09366 0.12653 0.14037 Eigenvalues --- 0.15163 0.15582 0.15866 0.15906 0.15979 Eigenvalues --- 0.15997 0.16008 0.16029 0.16039 0.16148 Eigenvalues --- 0.16547 0.16654 0.19652 0.21644 0.22034 Eigenvalues --- 0.22964 0.23200 0.23286 0.23643 0.23688 Eigenvalues --- 0.24020 0.24567 0.24885 0.24938 0.24950 Eigenvalues --- 0.25166 0.25305 0.25885 0.26067 0.26204 Eigenvalues --- 0.27826 0.31864 0.33174 0.33849 0.34403 Eigenvalues --- 0.34552 0.34928 0.35088 0.35272 0.35300 Eigenvalues --- 0.35318 0.35415 0.35491 0.35538 0.35856 Eigenvalues --- 0.36043 0.36099 0.36728 0.37393 0.40209 Eigenvalues --- 0.41009 0.41168 0.41841 0.42276 0.42509 Eigenvalues --- 0.43381 0.44041 0.44974 0.45377 0.45690 Eigenvalues --- 0.45813 0.46189 0.46652 0.47160 0.48690 Eigenvalues --- 0.48879 0.51240 0.51994 0.52301 0.53101 Eigenvalues --- 0.53974 0.54456 0.54683 0.56035 0.57701 Eigenvalues --- 0.60399 0.67412 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.14546230D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.17042685D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 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-3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96710 0.00000 0.00000 0.00002 0.00002 -2.96708 D80 0.17260 0.00000 0.00000 0.00002 0.00002 0.17261 D81 0.19367 0.00000 0.00000 0.00002 0.00002 0.19368 D82 -2.94982 0.00000 0.00000 0.00002 0.00002 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.295112D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083839 7.408610 1.301442 3 9 0 3.023852 10.139019 4.855568 4 8 0 2.705906 5.902440 5.080486 5 1 0 1.752985 5.744113 5.047656 6 7 0 4.790321 6.209153 1.518914 7 7 0 4.790078 8.214283 2.570612 8 7 0 4.681789 7.206331 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112508 9.178033 15.967692 11 6 0 4.855797 7.563830 1.424002 12 6 0 4.670863 6.022903 2.818365 13 6 0 4.425360 7.483142 4.851303 14 6 0 2.925397 7.294825 5.180925 15 6 0 2.069769 8.089619 4.135556 16 6 0 1.313788 7.389159 3.191944 17 6 0 0.638656 8.094503 2.203730 18 6 0 0.638898 9.495175 2.177018 19 6 0 1.427201 10.145342 3.095516 20 6 0 2.153037 9.479387 4.039606 21 6 0 2.572271 7.821419 6.510674 22 6 0 2.210262 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399412 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215291 6.443650 12.212634 27 6 0 0.857651 6.921038 13.464300 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622525 9.153147 12.534080 30 6 0 0.980639 8.665573 11.286982 31 6 0 0.188209 8.776315 14.918945 32 1 0 4.962253 8.086591 0.483654 33 1 0 4.574550 5.079702 3.334968 34 1 0 1.295439 6.306368 3.159604 35 1 0 -0.023139 10.010633 1.482518 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578051 4.605301 10.009650 38 1 0 1.460720 5.391837 12.104713 39 1 0 0.813054 6.251923 14.317356 40 1 0 0.390549 10.204658 12.668824 41 1 0 1.034794 9.330050 10.431260 42 1 0 4.729543 8.509717 5.044913 43 1 0 5.000971 6.799661 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165638 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254442 0.000000 5 H 2.787433 4.492059 4.578996 0.966543 0.000000 6 N 6.825976 5.024284 5.449543 4.138074 4.679070 7 N 6.491393 5.100488 3.470618 3.998482 4.632648 8 N 5.317804 5.237392 3.644849 2.866386 3.636326 9 N 2.607649 7.746694 4.761307 4.199633 4.222801 10 N 9.350051 14.772629 11.586179 11.713420 11.598234 11 C 7.237120 4.943594 4.665112 4.555450 5.105849 12 C 5.580273 5.179617 4.879063 2.998792 3.682590 13 C 4.263122 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097583 2.351114 3.640562 2.777575 2.518480 17 C 6.407894 1.344088 4.111137 4.165860 3.854086 18 C 7.147753 2.375444 3.643785 5.060671 4.853063 19 C 6.759383 3.604392 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863966 2.956003 23 C 1.696514 8.524896 6.629815 4.442438 4.359706 24 C 2.562702 8.665315 6.088161 4.896624 4.846888 25 C 3.993159 9.902550 7.084263 6.353098 6.278000 26 C 4.687196 11.030548 8.429297 7.306324 7.219097 27 C 6.065417 12.208983 9.442357 8.645342 8.545564 28 C 6.766600 12.375476 9.301526 9.129895 9.028251 29 C 6.313868 11.389228 8.105421 8.394262 8.303372 30 C 5.003750 10.120478 6.907159 7.009425 6.932577 31 C 8.190931 13.688718 10.543689 10.554299 10.444382 32 H 8.269700 5.156693 5.204180 5.567089 6.051175 33 H 5.038781 5.591031 5.505777 2.686179 3.366893 34 H 4.796673 2.563223 4.533533 2.417098 2.022430 35 H 8.148657 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298028 7.699152 5.220277 5.094004 38 H 4.398593 11.097915 8.805068 7.151991 7.071886 39 H 6.757445 13.097952 10.465303 9.435295 9.331059 40 H 7.149424 11.715814 8.245336 9.025122 8.935037 41 H 4.950276 9.396640 5.974874 6.570533 6.508297 42 H 4.901818 6.196342 2.366402 3.300646 4.063062 43 H 3.913192 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217152 3.140808 2.837847 4.670262 12.080828 16 C 4.034566 3.626497 3.383942 5.632839 12.978988 17 C 4.610839 4.169323 4.327229 6.712190 13.826964 18 C 5.335293 4.362098 4.820890 6.961703 13.814770 19 C 5.412008 3.913241 4.400700 6.210335 12.999973 20 C 4.899346 3.272984 3.448522 5.075152 12.145070 21 C 5.695333 4.538403 3.756134 2.378313 9.923892 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838778 2.308628 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858037 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277920 10.434694 9.440916 3.712323 4.831186 27 C 12.596227 11.653708 10.710023 4.854140 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139667 10.840695 10.125605 4.214262 3.511493 30 C 10.768604 9.523161 8.776195 2.830233 4.833904 31 C 14.398979 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330948 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862060 4.024867 3.517125 5.827888 13.201360 35 H 6.133675 5.251465 5.824782 7.895468 14.509358 36 H 6.190330 4.678733 4.164563 2.552755 9.713808 37 H 9.218657 8.870240 7.696728 3.344740 7.698449 38 H 11.127147 10.485700 9.398069 4.066483 5.633199 39 H 13.402261 12.556017 11.561398 5.818866 3.484594 40 H 12.634973 11.193362 10.589013 4.856651 3.491354 41 H 10.162376 8.782761 8.145471 2.467480 5.656102 42 H 4.210577 2.492611 2.049219 4.764982 11.966587 43 H 4.011318 3.242777 2.081802 4.627137 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643648 3.527632 2.561685 1.397339 17 C 4.321327 4.574712 4.660743 3.838275 2.404175 18 C 4.698868 5.359546 5.053451 4.369562 2.803364 19 C 4.605804 5.252871 4.377105 3.836530 2.391772 20 C 4.220860 4.447264 3.131661 2.582916 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515047 3.578951 2.564513 3.640916 23 C 8.806892 7.218513 5.641419 4.738768 5.883239 24 C 8.974038 7.624603 5.689296 4.788989 5.792469 25 C 10.328736 9.050328 7.007730 6.153478 7.062422 26 C 11.441270 10.018497 8.097795 7.286555 8.287251 27 C 12.703037 11.343860 9.339606 8.545736 9.479466 28 C 12.959990 11.785371 9.625549 8.829254 9.615492 29 C 11.995014 10.981010 8.733587 7.926252 8.588411 30 C 10.654063 9.608273 7.394742 6.553240 7.256777 31 C 14.330736 13.194676 10.999235 10.223308 10.967830 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404450 3.747405 2.778408 2.175329 35 H 5.458414 6.302391 6.125852 5.454144 3.887052 36 H 5.843324 5.217542 2.930566 2.194422 2.681881 37 H 9.654526 7.955480 6.557262 5.689066 6.847426 38 H 11.415853 9.845786 8.110154 7.328403 8.435427 39 H 13.575841 12.131031 10.206410 9.435253 10.422356 40 H 12.383798 11.525610 9.208691 8.423848 8.950409 41 H 9.942349 9.061698 6.785494 5.939910 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542738 5.742100 6.165860 5.524382 4.314035 23 C 6.509108 7.736565 8.338008 7.848760 6.698773 24 C 6.612699 7.740271 8.114292 7.460825 6.338336 25 C 7.918078 8.963338 9.218852 8.503300 7.447999 26 C 9.070642 10.160511 10.505123 9.842218 8.768891 27 C 10.293129 11.323666 11.579153 10.873464 9.851296 28 C 10.502782 11.427563 11.517012 10.733075 9.795345 29 C 9.532314 10.384465 10.362721 9.524623 8.637417 30 C 8.201821 9.107609 9.154041 8.336021 7.386560 31 C 11.862280 12.741446 12.770144 11.966738 11.077674 32 H 4.597014 4.653194 4.852111 4.853542 4.740925 33 H 3.998327 5.085271 6.027156 5.968572 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368910 8.601708 9.281326 8.861155 7.728438 38 H 9.135007 10.296099 10.773667 10.186391 9.068259 39 H 11.194589 12.254201 12.567291 11.893930 10.855607 40 H 9.929283 10.678600 10.518699 9.629454 8.837182 41 H 7.500173 8.329210 8.265380 7.391334 6.490455 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099946 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544527 4.959171 3.756523 2.422447 30 C 5.104802 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489014 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306275 6.699932 7.282972 8.733569 34 H 3.892987 4.636608 6.310911 6.641696 8.012573 35 H 6.067220 7.165135 9.292823 9.037005 10.083757 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199330 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954319 6.188700 5.904561 4.627129 3.408401 41 H 4.473343 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880046 6.081430 5.890112 7.081458 43 H 2.828947 3.538333 5.256488 5.446290 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422075 13.663947 13.865460 12.852375 11.528242 33 H 9.589469 10.945740 11.504643 10.809029 9.434468 34 H 9.054426 10.332292 10.679869 9.820273 8.468720 35 H 11.375081 12.405019 12.283330 11.103566 9.947074 36 H 6.241201 7.311717 7.303598 6.217312 4.921505 37 H 2.892102 4.220926 5.258380 5.288542 4.298172 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245897 9.402209 9.547361 8.565584 7.282994 43 H 7.731358 8.995331 9.398639 8.628822 7.304443 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066843 4.876005 3.505428 0.000000 35 H 13.494658 5.436341 6.991738 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885844 37 H 6.590158 10.691904 7.331810 7.063755 10.222202 38 H 4.581907 12.432677 9.311379 8.993257 11.677592 39 H 2.669250 14.558611 11.667724 11.168307 13.400007 40 H 2.672855 13.185790 11.440800 10.317013 11.195634 41 H 4.600288 10.766893 8.997371 7.879567 9.036725 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777100 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589286 2.240913 0.000000 39 H 8.311500 4.674709 2.460692 0.000000 40 H 6.547370 6.311431 4.962533 4.303520 0.000000 41 H 4.118559 4.774530 4.300161 4.962437 2.487305 42 H 2.700721 7.058681 8.381358 10.315751 8.934412 43 H 3.403372 6.086121 7.641322 9.793928 9.193246 41 42 43 41 H 0.000000 42 H 6.583073 0.000000 43 H 6.829287 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158869473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709206641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3224 3196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000000025 0.000000020 2 9 -0.000000470 -0.000000433 0.000000225 3 9 -0.000000694 0.000000199 -0.000000055 4 8 0.000000179 0.000000095 -0.000000060 5 1 0.000000205 -0.000000075 0.000000031 6 7 -0.000000209 0.000000539 -0.000000269 7 7 -0.000000530 0.000000536 -0.000000244 8 7 -0.000000262 0.000000522 -0.000000234 9 7 0.000000141 -0.000000088 0.000000050 10 7 0.000000521 -0.000000498 0.000000205 11 6 -0.000000511 0.000000598 -0.000000254 12 6 -0.000000055 0.000000540 -0.000000219 13 6 -0.000000171 0.000000443 -0.000000217 14 6 -0.000000059 0.000000189 -0.000000112 15 6 -0.000000340 -0.000000079 0.000000063 16 6 -0.000000334 -0.000000154 0.000000038 17 6 -0.000000549 -0.000000310 0.000000129 18 6 -0.000000832 -0.000000309 0.000000151 19 6 -0.000000899 -0.000000105 0.000000048 20 6 -0.000000656 0.000000034 0.000000006 21 6 -0.000000094 0.000000084 -0.000000064 22 6 0.000000145 0.000000003 0.000000069 23 6 0.000000660 -0.000000046 0.000000029 24 6 0.000000430 -0.000000131 0.000000024 25 6 0.000000454 -0.000000212 0.000000063 26 6 0.000000732 -0.000000208 0.000000043 27 6 0.000000760 -0.000000372 0.000000102 28 6 0.000000495 -0.000000371 0.000000121 29 6 0.000000214 -0.000000278 0.000000086 30 6 0.000000203 -0.000000282 0.000000086 31 6 0.000000464 -0.000000380 0.000000319 32 1 -0.000000700 0.000000595 -0.000000268 33 1 0.000000178 0.000000503 -0.000000225 34 1 -0.000000086 -0.000000176 0.000000081 35 1 -0.000001002 -0.000000434 0.000000221 36 1 -0.000000295 0.000000116 -0.000000035 37 1 0.000000907 -0.000000108 0.000000023 38 1 0.000000913 -0.000000148 0.000000064 39 1 0.000000946 -0.000000302 0.000000136 40 1 0.000000008 -0.000000362 0.000000188 41 1 -0.000000017 -0.000000240 0.000000124 42 1 -0.000000358 0.000000541 -0.000000233 43 1 0.000000026 0.000000588 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001002 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000023 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 105 Trust test= 0.00D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00071 0.00261 0.00535 0.00610 0.00869 Eigenvalues --- 0.01141 0.01394 0.01522 0.01593 0.01795 Eigenvalues --- 0.01829 0.01889 0.01985 0.02027 0.02062 Eigenvalues --- 0.02063 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02185 0.02196 0.02202 0.02213 Eigenvalues --- 0.02274 0.02323 0.02357 0.02449 0.02483 Eigenvalues --- 0.02498 0.03501 0.04638 0.05310 0.05539 Eigenvalues --- 0.05763 0.06308 0.06418 0.07281 0.07544 Eigenvalues --- 0.08165 0.08300 0.09363 0.12639 0.14033 Eigenvalues --- 0.15092 0.15565 0.15866 0.15904 0.15979 Eigenvalues --- 0.15997 0.16008 0.16028 0.16039 0.16144 Eigenvalues --- 0.16529 0.16657 0.19625 0.21603 0.22033 Eigenvalues --- 0.22954 0.23177 0.23281 0.23637 0.23690 Eigenvalues --- 0.24023 0.24562 0.24887 0.24933 0.24941 Eigenvalues --- 0.25166 0.25309 0.25886 0.26062 0.26196 Eigenvalues --- 0.27829 0.31870 0.33177 0.33878 0.34405 Eigenvalues --- 0.34580 0.34927 0.35065 0.35271 0.35297 Eigenvalues --- 0.35317 0.35414 0.35485 0.35540 0.35856 Eigenvalues --- 0.36052 0.36105 0.36729 0.37344 0.40128 Eigenvalues --- 0.41010 0.41166 0.41872 0.42273 0.42512 Eigenvalues --- 0.43331 0.44031 0.44974 0.45366 0.45689 Eigenvalues --- 0.45817 0.46193 0.46647 0.47135 0.48656 Eigenvalues --- 0.48864 0.51247 0.51996 0.52302 0.53104 Eigenvalues --- 0.53964 0.54332 0.54663 0.56034 0.57606 Eigenvalues --- 0.60394 0.67473 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.41181253D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06059048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00368 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11873 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26135 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 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1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00009 -0.00009 -2.96717 D80 0.17261 -0.00000 0.00000 -0.00009 -0.00009 0.17252 D81 0.19368 -0.00000 0.00000 -0.00010 -0.00010 0.19359 D82 -2.94981 -0.00000 0.00000 -0.00010 -0.00010 -2.94990 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02086 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01232 0.00000 0.00000 0.00001 0.00001 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.439684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190914 5.320774 7.767733 2 9 0 -0.083847 7.408558 1.301456 3 9 0 3.023817 10.139023 4.855563 4 8 0 2.705939 5.902439 5.080491 5 1 0 1.753020 5.744097 5.047657 6 7 0 4.790338 6.209179 1.518911 7 7 0 4.790064 8.214311 2.570605 8 7 0 4.681796 7.206359 3.464338 9 7 0 1.891362 7.702489 8.786325 10 7 0 -0.112498 9.178049 15.967687 11 6 0 4.855790 7.563858 1.423996 12 6 0 4.670887 6.022929 2.818364 13 6 0 4.425367 7.483168 4.851299 14 6 0 2.925408 7.294828 5.180927 15 6 0 2.069763 8.089607 4.135559 16 6 0 1.313789 7.389133 3.191952 17 6 0 0.638642 8.094464 2.203740 18 6 0 0.638861 9.495136 2.177026 19 6 0 1.427157 10.145317 3.095519 20 6 0 2.153008 9.479376 4.039607 21 6 0 2.572277 7.821418 6.510675 22 6 0 2.210272 7.097096 7.635762 23 6 0 1.754877 5.480946 9.399412 24 6 0 1.646972 6.822426 9.771882 25 6 0 1.277030 7.306403 11.109502 26 6 0 1.215182 6.443630 12.212613 27 6 0 0.857544 6.921022 13.464278 28 6 0 0.557679 8.280376 13.629492 29 6 0 0.622631 9.153170 12.534096 30 6 0 0.980742 8.665590 11.286999 31 6 0 0.188215 8.776326 14.918941 32 1 0 4.962233 8.086619 0.483647 33 1 0 4.574593 5.079728 3.334969 34 1 0 1.295458 6.306341 3.159613 35 1 0 -0.023190 10.010582 1.482529 36 1 0 2.585211 8.898028 6.640208 37 1 0 1.578071 4.605295 10.009649 38 1 0 1.460519 5.391797 12.104680 39 1 0 0.812862 6.251893 14.317318 40 1 0 0.390739 10.204697 12.668854 41 1 0 1.034977 9.330080 10.431292 42 1 0 4.729534 8.509748 5.044907 43 1 0 5.000991 6.799697 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165620 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932788 4.254443 0.000000 5 H 2.787430 4.492052 4.578995 0.966543 0.000000 6 N 6.825983 5.024288 5.449542 4.138074 4.679065 7 N 6.491400 5.100489 3.470616 3.998482 4.632643 8 N 5.317813 5.237394 3.644848 2.866386 3.636322 9 N 2.607648 7.746684 4.761307 4.199634 4.222804 10 N 9.350055 14.772619 11.586166 11.713422 11.598243 11 C 7.237125 4.943596 4.665110 4.555450 5.105843 12 C 5.580282 5.179621 4.879062 2.998793 3.682587 13 C 4.263134 5.739334 3.002986 2.346841 3.194426 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568785 3.624087 2.372494 2.466033 2.536467 16 C 5.097571 2.351114 3.640562 2.777574 2.518474 17 C 6.407880 1.344088 4.111137 4.165860 3.854080 18 C 7.147739 2.375444 3.643785 5.060671 4.853058 19 C 6.759373 3.604393 2.376366 4.855658 4.825740 20 C 5.585188 4.097472 1.363535 3.766118 3.889532 21 C 2.824687 5.861860 2.883500 2.397035 2.669619 22 C 1.781323 6.744139 4.200557 2.863966 2.956006 23 C 1.696514 8.524874 6.629815 4.442438 4.359704 24 C 2.562703 8.665298 6.088161 4.896625 4.846890 25 C 3.993160 9.902534 7.084261 6.353100 6.278004 26 C 4.687197 11.030499 8.429310 7.306327 7.219086 27 C 6.065419 12.208937 9.442364 8.645344 8.545557 28 C 6.766603 12.375463 9.301518 9.129898 9.028258 29 C 6.313873 11.389248 8.105397 8.394263 8.303392 30 C 5.003753 10.120501 6.907136 7.009426 6.932599 31 C 8.190936 13.688707 10.543679 10.554301 10.444390 32 H 8.269704 5.156695 5.204178 5.567089 6.051169 33 H 5.038792 5.591036 5.505777 2.686181 3.366892 34 H 4.796661 2.563223 4.533533 2.417098 2.022423 35 H 8.148640 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151801 2.217521 3.379474 3.629881 37 H 2.431805 9.298004 7.699151 5.220275 5.094000 38 H 4.398594 11.097839 8.805098 7.151997 7.071863 39 H 6.757446 13.097886 10.465319 9.435297 9.331043 40 H 7.149428 11.715859 8.245297 9.025123 8.935066 41 H 4.950280 9.396697 5.974833 6.570534 6.508332 42 H 4.901829 6.196344 2.366402 3.300646 4.063061 43 H 3.913211 6.610165 3.930826 2.496535 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544102 14.298452 13.535382 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453429 12 C 1.318156 2.208561 1.348298 6.794354 14.343649 13 C 3.586232 2.422630 1.437373 4.685478 12.125961 14 C 4.250524 3.337090 2.457520 3.772842 11.363521 15 C 4.217153 3.140807 2.837848 4.670258 12.080821 16 C 4.034569 3.626497 3.383943 5.632832 12.978981 17 C 4.610842 4.169324 4.327231 6.712181 13.826953 18 C 5.335296 4.362099 4.820892 6.961694 13.814754 19 C 5.412010 3.913242 4.400702 6.210328 12.999956 20 C 4.899346 3.272983 3.448522 5.075147 12.145058 21 C 5.695333 4.538402 3.756134 2.378313 9.923888 22 C 6.697835 5.793039 4.849860 1.338656 8.896438 23 C 8.476240 7.957150 6.838787 2.308627 7.765173 24 C 8.852590 7.979646 7.010184 1.343711 6.858039 25 C 10.272617 9.277848 8.369646 2.435455 5.388489 26 C 11.277941 10.434721 9.440947 3.712330 4.831187 27 C 12.596245 11.653730 10.710048 4.854144 3.507450 28 C 12.995054 11.841301 11.022351 5.056573 2.592704 29 C 12.139652 10.840669 10.125582 4.214255 3.511493 30 C 10.768589 9.523135 8.776171 2.830223 4.833904 31 C 14.398979 13.189931 12.404234 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330941 33 H 2.149482 3.233619 2.133258 6.617846 14.083701 34 H 3.862062 4.024866 3.517126 5.827883 13.201357 35 H 6.133680 5.251468 5.824785 7.895457 14.509339 36 H 6.190329 4.678730 4.164560 2.552755 9.713801 37 H 9.218662 8.870246 7.696736 3.344740 7.698463 38 H 11.127188 10.485754 9.398126 4.066497 5.633197 39 H 13.402289 12.556053 11.561437 5.818872 3.484595 40 H 12.634946 11.193316 10.588972 4.856640 3.491355 41 H 10.162347 8.782711 8.145424 2.467462 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966580 43 H 4.011318 3.242778 2.081802 4.627145 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218522 5.641430 4.738769 5.883231 24 C 8.974042 7.624610 5.689305 4.788991 5.792463 25 C 10.328738 9.050334 7.007737 6.153478 7.062415 26 C 11.441293 10.018523 8.097831 7.286565 8.287240 27 C 12.703055 11.343882 9.339635 8.545742 9.479455 28 C 12.959988 11.785374 9.625550 8.829253 9.615485 29 C 11.994993 10.980994 8.733560 7.926242 8.588409 30 C 10.654043 9.608258 7.394714 6.553231 7.256777 31 C 14.330732 13.194678 10.999233 10.223306 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155680 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454145 3.887051 36 H 5.843321 5.217541 2.930562 2.194421 2.681883 37 H 9.654531 7.955488 6.557272 5.689065 6.847417 38 H 11.415897 9.845835 8.110221 7.328423 8.435416 39 H 13.575871 12.131065 10.206456 9.435264 10.422341 40 H 12.383761 11.525581 9.208643 8.423832 8.950410 41 H 9.942310 9.061665 6.785437 5.939892 6.499677 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542732 5.742092 6.165851 5.524375 4.314031 23 C 6.509093 7.736546 8.337990 7.848747 6.698765 24 C 6.612688 7.740257 8.114277 7.460814 6.338330 25 C 7.918068 8.963324 9.218836 8.503287 7.447991 26 C 9.070613 10.160472 10.505086 9.842196 8.768882 27 C 10.293104 11.323630 11.579117 10.873440 9.851286 28 C 10.502774 11.427551 11.516996 10.733060 9.795334 29 C 9.532323 10.384477 10.362727 9.524618 8.637408 30 C 8.201832 9.107624 9.154050 8.336020 7.386552 31 C 11.862272 12.741435 12.770128 11.966722 11.077663 32 H 4.597015 4.653195 4.852113 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910916 4.905590 3.932129 2.699609 37 H 7.368894 8.601689 9.281306 8.861141 7.728429 38 H 9.134966 10.296043 10.773617 10.186366 9.068255 39 H 11.194553 12.254150 12.567243 11.893901 10.855597 40 H 9.929305 10.678631 10.518721 9.629456 8.837171 41 H 7.500204 8.329252 8.265413 7.391345 6.490448 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020972 4.729143 3.021942 2.507409 1.401804 27 C 7.218284 5.986024 4.404789 3.777130 2.422696 28 C 7.412611 6.328982 5.211878 4.265364 2.795789 29 C 6.469643 5.544522 4.959179 3.756523 2.422448 30 C 5.104790 4.159742 3.782093 2.477235 1.402384 31 C 8.791732 7.742947 6.616583 5.695429 4.225875 32 H 6.489013 7.726913 9.826878 9.942859 11.273786 33 H 4.648790 5.306280 6.699944 7.282981 8.733577 34 H 3.892986 4.636603 6.310898 6.641687 8.012565 35 H 6.067218 7.165125 9.292801 9.036988 10.083738 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230909 2.931943 38 H 6.199351 4.841633 2.722695 2.742884 2.165586 39 H 8.154914 6.878250 5.066315 4.656419 3.408449 40 H 6.954300 6.188692 5.904571 4.627129 3.408402 41 H 4.473320 3.765970 4.049552 2.664149 2.147983 42 H 2.697412 3.880051 6.081442 5.890122 7.081465 43 H 2.828948 3.538342 5.256507 5.446305 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422095 13.663963 13.865456 12.852354 11.528222 33 H 9.589496 10.945763 11.504649 10.809018 9.434456 34 H 9.054397 10.332267 10.679864 9.820289 8.468737 35 H 11.375035 12.404974 12.283311 11.103575 9.947086 36 H 6.241214 7.311725 7.303593 6.217293 4.921485 37 H 2.892095 4.220926 5.258392 5.288560 4.298188 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245940 9.402243 9.547360 8.565547 7.282956 43 H 7.731410 8.995373 9.398644 8.628791 7.304410 31 32 33 34 35 31 C 0.000000 32 H 15.219877 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066840 4.876004 3.505432 0.000000 35 H 13.494638 5.436344 6.991742 4.274674 0.000000 36 H 8.619619 6.649200 5.427860 4.527123 5.885846 37 H 6.590171 10.691907 7.331820 7.063740 10.222179 38 H 4.581906 12.432718 9.311427 8.993212 11.677528 39 H 2.669250 14.558638 11.667758 11.168270 13.399945 40 H 2.672855 13.185753 11.440776 10.317042 11.195664 41 H 4.600288 10.766855 8.997343 7.879604 9.036767 42 H 10.871578 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160475 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589313 2.240883 0.000000 39 H 8.311514 4.674702 2.460689 0.000000 40 H 6.547340 6.311453 4.962533 4.303520 0.000000 41 H 4.118521 4.774551 4.300162 4.962436 2.487304 42 H 2.700716 7.058692 8.381436 10.315805 8.934348 43 H 3.403368 6.086139 7.641413 9.793992 9.193188 41 42 43 41 H 0.000000 42 H 6.582997 0.000000 43 H 6.829217 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160404332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710741959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000083 -0.000049 0.000028 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2522 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3167 985. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 0.000000021 -0.000000025 2 9 -0.000000491 -0.000000445 0.000000194 3 9 -0.000000783 0.000000127 -0.000000130 4 8 0.000000175 0.000000079 -0.000000072 5 1 0.000000228 -0.000000065 0.000000041 6 7 -0.000000212 0.000000554 -0.000000240 7 7 -0.000000523 0.000000594 -0.000000264 8 7 -0.000000255 0.000000484 -0.000000230 9 7 0.000000157 -0.000000076 0.000000075 10 7 0.000000513 -0.000000491 0.000000239 11 6 -0.000000515 0.000000566 -0.000000251 12 6 -0.000000065 0.000000519 -0.000000247 13 6 -0.000000163 0.000000456 -0.000000178 14 6 -0.000000127 0.000000148 -0.000000032 15 6 -0.000000352 0.000000054 0.000000021 16 6 -0.000000324 -0.000000166 0.000000054 17 6 -0.000000561 -0.000000353 0.000000136 18 6 -0.000000825 -0.000000263 0.000000145 19 6 -0.000000821 -0.000000163 0.000000149 20 6 -0.000000596 0.000000076 0.000000028 21 6 -0.000000088 0.000000062 -0.000000020 22 6 0.000000208 0.000000019 -0.000000089 23 6 0.000000665 -0.000000053 0.000000027 24 6 0.000000397 -0.000000119 0.000000090 25 6 0.000000451 -0.000000167 0.000000065 26 6 0.000000748 -0.000000193 0.000000053 27 6 0.000000765 -0.000000285 0.000000142 28 6 0.000000502 -0.000000360 0.000000106 29 6 0.000000182 -0.000000329 0.000000123 30 6 0.000000170 -0.000000315 0.000000122 31 6 0.000000495 -0.000000424 0.000000190 32 1 -0.000000697 0.000000595 -0.000000256 33 1 0.000000172 0.000000511 -0.000000223 34 1 -0.000000086 -0.000000171 0.000000082 35 1 -0.000001021 -0.000000418 0.000000189 36 1 -0.000000288 0.000000087 -0.000000043 37 1 0.000000891 -0.000000136 0.000000050 38 1 0.000000965 -0.000000158 0.000000066 39 1 0.000000978 -0.000000296 0.000000134 40 1 -0.000000014 -0.000000392 0.000000179 41 1 -0.000000048 -0.000000245 0.000000115 42 1 -0.000000355 0.000000543 -0.000000239 43 1 0.000000022 0.000000589 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 RMS 0.000000367 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 0.000000031 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 106 DE= 1.05D-11 DEPred=-1.44D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00064 0.00236 0.00539 0.00615 0.00877 Eigenvalues --- 0.01134 0.01395 0.01527 0.01592 0.01794 Eigenvalues --- 0.01828 0.01883 0.02000 0.02035 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02147 0.02168 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02218 Eigenvalues --- 0.02286 0.02327 0.02351 0.02450 0.02481 Eigenvalues --- 0.02498 0.03511 0.04642 0.05302 0.05539 Eigenvalues --- 0.05800 0.06308 0.06421 0.07312 0.07518 Eigenvalues --- 0.08167 0.08302 0.09363 0.12646 0.14038 Eigenvalues --- 0.15125 0.15573 0.15870 0.15910 0.15979 Eigenvalues --- 0.15997 0.16008 0.16028 0.16039 0.16147 Eigenvalues --- 0.16534 0.16671 0.19610 0.21602 0.22037 Eigenvalues --- 0.22969 0.23203 0.23288 0.23635 0.23691 Eigenvalues --- 0.24019 0.24560 0.24884 0.24929 0.24945 Eigenvalues --- 0.25170 0.25308 0.25888 0.26084 0.26198 Eigenvalues --- 0.27844 0.31851 0.33159 0.33879 0.34400 Eigenvalues --- 0.34571 0.34924 0.35078 0.35272 0.35299 Eigenvalues --- 0.35317 0.35416 0.35479 0.35540 0.35855 Eigenvalues --- 0.36056 0.36097 0.36719 0.37399 0.40224 Eigenvalues --- 0.41011 0.41181 0.41880 0.42279 0.42514 Eigenvalues --- 0.43356 0.44013 0.44978 0.45368 0.45685 Eigenvalues --- 0.45822 0.46189 0.46652 0.47144 0.48641 Eigenvalues --- 0.48875 0.51247 0.51989 0.52297 0.53110 Eigenvalues --- 0.53900 0.54314 0.54650 0.56030 0.57447 Eigenvalues --- 0.60360 0.67406 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.57056984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35344 0.64656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 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3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 -0.00000 0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00001 0.00000 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 -0.00000 0.00000 0.01410 D79 -2.96717 0.00000 0.00006 0.00000 0.00006 -2.96712 D80 0.17252 0.00000 0.00006 0.00000 0.00006 0.17258 D81 0.19359 0.00000 0.00006 0.00000 0.00006 0.19365 D82 -2.94990 0.00000 0.00006 0.00000 0.00006 -2.94984 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02086 0.00000 0.00001 0.00000 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00001 0.00000 0.00001 -3.11883 D87 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 -0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 -0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 -0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 -0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 -0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.785930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083846 7.408592 1.301452 3 9 0 3.023843 10.139020 4.855566 4 8 0 2.705921 5.902439 5.080488 5 1 0 1.753000 5.744106 5.047657 6 7 0 4.790326 6.209163 1.518911 7 7 0 4.790073 8.214293 2.570608 8 7 0 4.681793 7.206341 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178040 15.967689 11 6 0 4.855794 7.563841 1.423998 12 6 0 4.670872 6.022912 2.818363 13 6 0 4.425364 7.483151 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313788 7.389150 3.191949 17 6 0 0.638649 8.094489 2.203737 18 6 0 0.638883 9.495161 2.177025 19 6 0 1.427185 10.145333 3.095520 20 6 0 2.153028 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215251 6.443643 12.212626 27 6 0 0.857611 6.921033 13.464292 28 6 0 0.557676 8.280373 13.629493 29 6 0 0.622562 9.153156 12.534084 30 6 0 0.980676 8.665579 11.286987 31 6 0 0.188209 8.776319 14.918942 32 1 0 4.962244 8.086602 0.483650 33 1 0 4.574566 5.079711 3.334966 34 1 0 1.295445 6.306358 3.159609 35 1 0 -0.023161 10.010615 1.482528 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460647 5.391823 12.104701 39 1 0 0.812983 6.251912 14.317341 40 1 0 0.390616 10.204673 12.668833 41 1 0 1.034860 9.330061 10.431270 42 1 0 4.729542 8.509727 5.044909 43 1 0 5.000981 6.799673 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632646 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350052 14.772619 11.586175 11.713421 11.598237 11 C 7.237123 4.943598 4.665110 4.555450 5.105846 12 C 5.580278 5.179620 4.879061 2.998792 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060672 4.853060 19 C 6.759377 3.604393 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524883 6.629816 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846888 25 C 3.993159 9.902539 7.084263 6.353099 6.278001 26 C 4.687197 11.030525 8.429302 7.306325 7.219093 27 C 6.065417 12.208961 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105413 8.394263 8.303379 30 C 5.003751 10.120481 6.907151 7.009426 6.932585 31 C 8.190933 13.688708 10.543686 10.554300 10.444384 32 H 8.269703 5.156696 5.204178 5.567089 6.051173 33 H 5.038787 5.591035 5.505776 2.686180 3.366892 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398593 11.097883 8.805079 7.151993 7.071877 39 H 6.757445 13.097923 10.465309 9.435296 9.331053 40 H 7.149425 11.715824 8.245322 9.025123 8.935047 41 H 4.950278 9.396655 5.974859 6.570534 6.508309 42 H 4.901823 6.196344 2.366401 3.300646 4.063061 43 H 3.913202 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029610 0.000000 10 N 15.544105 14.298457 13.535386 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670259 12.080824 16 C 4.034569 3.626498 3.383943 5.632834 12.978982 17 C 4.610842 4.169325 4.327231 6.712184 13.826955 18 C 5.335296 4.362100 4.820891 6.961697 13.814759 19 C 5.412009 3.913242 4.400701 6.210330 12.999963 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765168 24 C 8.852588 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277929 10.434704 9.440929 3.712326 4.831187 27 C 12.596235 11.653717 10.710034 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840686 10.125598 4.214260 3.511493 30 C 10.768599 9.523152 8.776188 2.830230 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201355 35 H 6.133679 5.251468 5.824784 7.895460 14.509344 36 H 6.190329 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870244 7.696733 3.344740 7.698454 38 H 11.127163 10.485721 9.398091 4.066488 5.633199 39 H 13.402273 12.556031 11.561414 5.818868 3.484595 40 H 12.634964 11.193346 10.588999 4.856647 3.491354 41 H 10.162366 8.782743 8.145455 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643650 3.527633 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441280 10.018508 8.097809 7.286559 8.287245 27 C 12.703044 11.343870 9.339618 8.545738 9.479460 28 C 12.959990 11.785374 9.625551 8.829254 9.615487 29 C 11.995007 10.981006 8.733579 7.926248 8.588409 30 C 10.654057 9.608269 7.394734 6.553237 7.256775 31 C 14.330735 13.194678 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847421 38 H 11.415870 9.845806 8.110180 7.328410 8.435421 39 H 13.575853 12.131045 10.206428 9.435257 10.422349 40 H 12.383785 11.525601 9.208675 8.423842 8.950408 41 H 9.942335 9.061687 6.785475 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524378 4.314032 23 C 6.509100 7.736554 8.337997 7.848752 6.698769 24 C 6.612692 7.740262 8.114283 7.460818 6.338333 25 C 7.918071 8.963329 9.218842 8.503292 7.447994 26 C 9.070628 10.160492 10.505106 9.842207 8.768886 27 C 10.293117 11.323649 11.579135 10.873452 9.851290 28 C 10.502776 11.427554 11.517001 10.733066 9.795339 29 C 9.532314 10.384465 10.362718 9.524618 8.637412 30 C 8.201822 9.107610 9.154039 8.336017 7.386555 31 C 11.862274 12.741437 12.770133 11.966728 11.077668 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368901 8.601697 9.281314 8.861147 7.728433 38 H 9.134989 10.296075 10.773645 10.186379 9.068256 39 H 11.194573 12.254178 12.567269 11.893916 10.855602 40 H 9.929288 10.678606 10.518702 9.629451 8.837176 41 H 7.500181 8.329221 8.265387 7.391334 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892986 4.636605 6.310904 6.641690 8.012567 35 H 6.067218 7.165129 9.292810 9.036994 10.083744 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081462 43 H 2.828948 3.538338 5.256499 5.446298 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663953 13.865459 12.852368 11.528235 33 H 9.589481 10.945750 11.504647 10.809027 9.434465 34 H 9.054412 10.332280 10.679864 9.820276 8.468723 35 H 11.375058 12.404997 12.283317 11.103563 9.947072 36 H 6.241206 7.311720 7.303597 6.217306 4.921498 37 H 2.892100 4.220926 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245914 9.402223 9.547363 8.565572 7.282982 43 H 7.731380 8.995349 9.398644 8.628813 7.304434 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505431 0.000000 35 H 13.494644 5.436345 6.991741 4.274675 0.000000 36 H 8.619624 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331816 7.063747 10.222188 38 H 4.581907 12.432692 9.311399 8.993238 11.677563 39 H 2.669250 14.558622 11.667738 11.168291 13.399979 40 H 2.672855 13.185777 11.440793 10.317021 11.195638 41 H 4.600288 10.766879 8.997362 7.879577 9.036734 42 H 10.871583 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118546 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381387 10.315772 8.934391 43 H 3.403370 6.086131 7.641358 9.793954 9.193228 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829264 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159531804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709869169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000053 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2859 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2097 373. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000005 -0.000000007 2 9 -0.000000472 -0.000000427 0.000000226 3 9 -0.000000657 0.000000226 -0.000000026 4 8 0.000000198 0.000000133 -0.000000055 5 1 0.000000172 -0.000000095 0.000000033 6 7 -0.000000224 0.000000571 -0.000000240 7 7 -0.000000541 0.000000542 -0.000000256 8 7 -0.000000238 0.000000545 -0.000000230 9 7 0.000000165 0.000000029 -0.000000021 10 7 0.000000527 -0.000000499 0.000000203 11 6 -0.000000500 0.000000562 -0.000000240 12 6 -0.000000052 0.000000521 -0.000000262 13 6 -0.000000198 0.000000477 -0.000000216 14 6 -0.000000074 0.000000216 -0.000000130 15 6 -0.000000393 -0.000000068 -0.000000020 16 6 -0.000000291 -0.000000138 0.000000093 17 6 -0.000000507 -0.000000208 0.000000168 18 6 -0.000000802 -0.000000257 0.000000201 19 6 -0.000000955 -0.000000292 -0.000000021 20 6 -0.000000731 -0.000000006 -0.000000044 21 6 -0.000000068 0.000000086 -0.000000080 22 6 0.000000154 -0.000000010 0.000000022 23 6 0.000000667 -0.000000158 0.000000040 24 6 0.000000423 -0.000000165 0.000000047 25 6 0.000000441 -0.000000214 0.000000125 26 6 0.000000713 -0.000000224 0.000000104 27 6 0.000000736 -0.000000295 0.000000109 28 6 0.000000480 -0.000000359 0.000000178 29 6 0.000000208 -0.000000315 0.000000181 30 6 0.000000201 -0.000000236 0.000000095 31 6 0.000000496 -0.000000425 0.000000194 32 1 -0.000000700 0.000000589 -0.000000251 33 1 0.000000183 0.000000497 -0.000000227 34 1 -0.000000085 -0.000000149 0.000000079 35 1 -0.000000967 -0.000000459 0.000000249 36 1 -0.000000295 0.000000104 -0.000000027 37 1 0.000000896 -0.000000135 0.000000052 38 1 0.000000928 -0.000000162 0.000000055 39 1 0.000000956 -0.000000300 0.000000122 40 1 0.000000005 -0.000000366 0.000000175 41 1 -0.000000021 -0.000000225 0.000000090 42 1 -0.000000361 0.000000524 -0.000000234 43 1 0.000000042 0.000000572 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000967 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000025 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 107 DE= -2.23D-11 DEPred=-2.79D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00064 0.00276 0.00537 0.00614 0.00869 Eigenvalues --- 0.01145 0.01393 0.01517 0.01594 0.01795 Eigenvalues --- 0.01829 0.01889 0.01985 0.02027 0.02062 Eigenvalues --- 0.02063 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02214 Eigenvalues --- 0.02275 0.02321 0.02362 0.02449 0.02483 Eigenvalues --- 0.02499 0.03501 0.04626 0.05310 0.05543 Eigenvalues --- 0.05763 0.06317 0.06417 0.07287 0.07545 Eigenvalues --- 0.08159 0.08306 0.09364 0.12643 0.14045 Eigenvalues --- 0.15077 0.15563 0.15869 0.15897 0.15978 Eigenvalues --- 0.15997 0.16008 0.16028 0.16040 0.16143 Eigenvalues --- 0.16549 0.16636 0.19655 0.21595 0.22033 Eigenvalues --- 0.22964 0.23164 0.23285 0.23635 0.23688 Eigenvalues --- 0.24022 0.24567 0.24891 0.24940 0.24954 Eigenvalues --- 0.25169 0.25313 0.25891 0.26064 0.26179 Eigenvalues --- 0.27848 0.31917 0.33207 0.33898 0.34403 Eigenvalues --- 0.34571 0.34936 0.35060 0.35270 0.35295 Eigenvalues --- 0.35316 0.35411 0.35491 0.35544 0.35852 Eigenvalues --- 0.36051 0.36109 0.36729 0.37373 0.40078 Eigenvalues --- 0.41036 0.41192 0.41858 0.42287 0.42530 Eigenvalues --- 0.43327 0.44026 0.44975 0.45358 0.45649 Eigenvalues --- 0.45816 0.46180 0.46639 0.47114 0.48667 Eigenvalues --- 0.48849 0.51271 0.52029 0.52333 0.53116 Eigenvalues --- 0.53944 0.54374 0.54700 0.56034 0.57612 Eigenvalues --- 0.60387 0.67410 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.48223334D-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: 0.70532 0.29468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 0.00000 -0.00000 0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 0.00000 -0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 -0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 -0.00000 0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 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0.08180 -0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 -0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 -0.00002 0.00000 -0.00002 -2.96713 D80 0.17258 -0.00000 -0.00002 0.00000 -0.00002 0.17256 D81 0.19365 -0.00000 -0.00002 0.00000 -0.00002 0.19363 D82 -2.94984 -0.00000 -0.00002 -0.00000 -0.00002 -2.94986 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.051445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083846 7.408582 1.301453 3 9 0 3.023835 10.139021 4.855565 4 8 0 2.705927 5.902439 5.080488 5 1 0 1.753006 5.744103 5.047657 6 7 0 4.790330 6.209168 1.518911 7 7 0 4.790071 8.214299 2.570607 8 7 0 4.681794 7.206347 3.464338 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112503 9.178043 15.967688 11 6 0 4.855793 7.563846 1.423997 12 6 0 4.670877 6.022918 2.818363 13 6 0 4.425365 7.483156 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389145 3.191950 17 6 0 0.638647 8.094481 2.203738 18 6 0 0.638876 9.495153 2.177025 19 6 0 1.427176 10.145328 3.095520 20 6 0 2.153022 9.479380 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480947 9.399411 24 6 0 1.646971 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215230 6.443639 12.212622 27 6 0 0.857591 6.921030 13.464288 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622583 9.153160 12.534088 30 6 0 0.980696 8.665582 11.286991 31 6 0 0.188211 8.776321 14.918942 32 1 0 4.962241 8.086607 0.483649 33 1 0 4.574575 5.079716 3.334967 34 1 0 1.295450 6.306353 3.159610 35 1 0 -0.023170 10.010604 1.482528 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460608 5.391815 12.104695 39 1 0 0.812947 6.251907 14.317334 40 1 0 0.390654 10.204680 12.668839 41 1 0 1.034895 9.330067 10.431277 42 1 0 4.729540 8.509734 5.044909 43 1 0 5.000985 6.799681 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024288 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222803 10 N 9.350053 14.772619 11.586172 11.713422 11.598239 11 C 7.237124 4.943597 4.665110 4.555450 5.105845 12 C 5.580279 5.179621 4.879062 2.998793 3.682588 13 C 4.263131 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956005 23 C 1.696514 8.524880 6.629816 4.442438 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846889 25 C 3.993159 9.902538 7.084262 6.353100 6.278002 26 C 4.687197 11.030518 8.429305 7.306326 7.219091 27 C 6.065418 12.208954 9.442361 8.645344 8.545560 28 C 6.766602 12.375465 9.301522 9.129897 9.028255 29 C 6.313871 11.389235 8.105408 8.394263 8.303383 30 C 5.003751 10.120487 6.907146 7.009426 6.932589 31 C 8.190934 13.688708 10.543684 10.554301 10.444386 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038789 5.591035 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609021 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097870 8.805085 7.151995 7.071873 39 H 6.757446 13.097912 10.465312 9.435297 9.331050 40 H 7.149426 11.715835 8.245314 9.025123 8.935053 41 H 4.950278 9.396668 5.974851 6.570534 6.508316 42 H 4.901826 6.196344 2.366402 3.300646 4.063062 43 H 3.913205 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685478 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626497 3.383943 5.632833 12.978982 17 C 4.610842 4.169325 4.327231 6.712183 13.826954 18 C 5.335296 4.362100 4.820892 6.961696 13.814757 19 C 5.412010 3.913242 4.400701 6.210329 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272616 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434710 9.440935 3.712327 4.831187 27 C 12.596238 11.653721 10.710038 4.854143 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139659 10.840681 10.125593 4.214258 3.511493 30 C 10.768596 9.523147 8.776183 2.830228 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024867 3.517126 5.827884 13.201356 35 H 6.133680 5.251468 5.824785 7.895459 14.509342 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218661 8.870245 7.696734 3.344740 7.698457 38 H 11.127171 10.485731 9.398102 4.066491 5.633198 39 H 13.402278 12.556038 11.561421 5.818869 3.484595 40 H 12.634959 11.193337 10.588991 4.856645 3.491355 41 H 10.162360 8.782733 8.145446 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966584 43 H 4.011318 3.242778 2.081802 4.627143 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441284 10.018513 8.097816 7.286561 8.287244 27 C 12.703048 11.343874 9.339623 8.545739 9.479459 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995003 10.981002 8.733573 7.926247 8.588409 30 C 10.654053 9.608266 7.394728 6.553235 7.256776 31 C 14.330734 13.194678 10.999235 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681882 37 H 9.654530 7.955486 6.557270 5.689066 6.847420 38 H 11.415879 9.845815 8.110193 7.328414 8.435420 39 H 13.575858 12.131051 10.206437 9.435260 10.422347 40 H 12.383778 11.525595 9.208665 8.423839 8.950409 41 H 9.942327 9.061681 6.785463 5.939900 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848750 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070624 10.160486 10.505100 9.842204 8.768885 27 C 10.293113 11.323643 11.579129 10.873448 9.851289 28 C 10.502775 11.427553 11.517000 10.733064 9.795337 29 C 9.532317 10.384469 10.362720 9.524617 8.637410 30 C 8.201825 9.107614 9.154042 8.336017 7.386554 31 C 11.862274 12.741437 12.770131 11.966726 11.077666 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368898 8.601694 9.281311 8.861145 7.728432 38 H 9.134982 10.296065 10.773636 10.186375 9.068255 39 H 11.194567 12.254170 12.567261 11.893912 10.855600 40 H 9.929293 10.678614 10.518707 9.629452 8.837174 41 H 7.500188 8.329230 8.265395 7.391337 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012567 35 H 6.067218 7.165127 9.292807 9.036992 10.083742 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841626 2.722699 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188696 5.904566 4.627129 3.408401 41 H 4.473330 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081439 5.890119 7.081463 43 H 2.828948 3.538340 5.256502 5.446301 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422087 13.663956 13.865458 12.852363 11.528231 33 H 9.589486 10.945755 11.504648 10.809024 9.434463 34 H 9.054408 10.332276 10.679864 9.820280 8.468728 35 H 11.375051 12.404990 12.283315 11.103566 9.947076 36 H 6.241208 7.311722 7.303596 6.217302 4.921494 37 H 2.892099 4.220927 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245922 9.402229 9.547362 8.565565 7.282974 43 H 7.731389 8.995357 9.398644 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494642 5.436345 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885844 37 H 6.590165 10.691907 7.331818 7.063745 10.222185 38 H 4.581906 12.432700 9.311408 8.993230 11.677552 39 H 2.669250 14.558627 11.667745 11.168285 13.399968 40 H 2.672855 13.185769 11.440788 10.317027 11.195645 41 H 4.600288 10.766872 8.997357 7.879586 9.036743 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589300 2.240897 0.000000 39 H 8.311508 4.674706 2.460691 0.000000 40 H 6.547354 6.311443 4.962533 4.303520 0.000000 41 H 4.118538 4.774541 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381402 10.315782 8.934377 43 H 3.403369 6.086135 7.641375 9.793966 9.193216 41 42 43 41 H 0.000000 42 H 6.583032 0.000000 43 H 6.829250 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159486289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709823756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2413 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3227 3168. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 0.000000020 -0.000000027 2 9 -0.000000497 -0.000000454 0.000000192 3 9 -0.000000753 0.000000147 -0.000000103 4 8 0.000000149 0.000000105 -0.000000061 5 1 0.000000232 -0.000000066 0.000000032 6 7 -0.000000218 0.000000548 -0.000000242 7 7 -0.000000528 0.000000557 -0.000000236 8 7 -0.000000250 0.000000514 -0.000000235 9 7 0.000000146 -0.000000096 0.000000047 10 7 0.000000511 -0.000000488 0.000000235 11 6 -0.000000507 0.000000569 -0.000000260 12 6 -0.000000060 0.000000528 -0.000000234 13 6 -0.000000151 0.000000480 -0.000000201 14 6 -0.000000129 0.000000125 -0.000000031 15 6 -0.000000335 0.000000051 0.000000027 16 6 -0.000000310 -0.000000188 0.000000074 17 6 -0.000000568 -0.000000370 0.000000127 18 6 -0.000000847 -0.000000295 0.000000112 19 6 -0.000000812 -0.000000069 0.000000164 20 6 -0.000000608 0.000000020 0.000000030 21 6 -0.000000094 0.000000089 0.000000006 22 6 0.000000191 0.000000010 -0.000000055 23 6 0.000000664 -0.000000060 0.000000027 24 6 0.000000418 -0.000000088 0.000000057 25 6 0.000000453 -0.000000170 0.000000059 26 6 0.000000732 -0.000000203 0.000000084 27 6 0.000000742 -0.000000246 0.000000139 28 6 0.000000482 -0.000000337 0.000000148 29 6 0.000000200 -0.000000367 0.000000157 30 6 0.000000176 -0.000000260 0.000000141 31 6 0.000000526 -0.000000460 0.000000115 32 1 -0.000000700 0.000000597 -0.000000263 33 1 0.000000179 0.000000513 -0.000000236 34 1 -0.000000087 -0.000000173 0.000000077 35 1 -0.000001027 -0.000000411 0.000000182 36 1 -0.000000292 0.000000066 -0.000000040 37 1 0.000000897 -0.000000135 0.000000049 38 1 0.000000942 -0.000000167 0.000000057 39 1 0.000000971 -0.000000297 0.000000113 40 1 -0.000000001 -0.000000403 0.000000167 41 1 -0.000000036 -0.000000254 0.000000120 42 1 -0.000000364 0.000000526 -0.000000239 43 1 0.000000019 0.000000592 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001027 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000019 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 108 DE= -1.05D-11 DEPred=-4.05D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00241 0.00539 0.00615 0.00880 Eigenvalues --- 0.01145 0.01395 0.01526 0.01590 0.01795 Eigenvalues --- 0.01829 0.01888 0.01996 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02202 0.02217 Eigenvalues --- 0.02286 0.02325 0.02356 0.02449 0.02483 Eigenvalues --- 0.02499 0.03507 0.04607 0.05310 0.05545 Eigenvalues --- 0.05778 0.06298 0.06420 0.07297 0.07540 Eigenvalues --- 0.08163 0.08295 0.09363 0.12647 0.14040 Eigenvalues --- 0.15111 0.15572 0.15869 0.15912 0.15978 Eigenvalues --- 0.15997 0.16009 0.16028 0.16039 0.16145 Eigenvalues --- 0.16537 0.16660 0.19586 0.21629 0.22042 Eigenvalues --- 0.22971 0.23203 0.23284 0.23634 0.23694 Eigenvalues --- 0.24020 0.24559 0.24881 0.24933 0.24942 Eigenvalues --- 0.25163 0.25327 0.25890 0.26067 0.26207 Eigenvalues --- 0.27881 0.31857 0.33171 0.33910 0.34404 Eigenvalues --- 0.34561 0.34925 0.35081 0.35271 0.35299 Eigenvalues --- 0.35317 0.35415 0.35472 0.35539 0.35854 Eigenvalues --- 0.36048 0.36109 0.36765 0.37420 0.40236 Eigenvalues --- 0.40993 0.41225 0.41846 0.42258 0.42504 Eigenvalues --- 0.43378 0.44002 0.44981 0.45364 0.45673 Eigenvalues --- 0.45816 0.46195 0.46646 0.47125 0.48693 Eigenvalues --- 0.48856 0.51252 0.52041 0.52313 0.53115 Eigenvalues --- 0.53938 0.54110 0.54630 0.56024 0.57418 Eigenvalues --- 0.60405 0.67481 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.25576964D-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: 0.56953 0.43047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 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D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.405924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767731 2 9 0 -0.083846 7.408586 1.301452 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570608 8 7 0 4.681793 7.206345 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178041 15.967689 11 6 0 4.855793 7.563844 1.423998 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191949 17 6 0 0.638648 8.094485 2.203738 18 6 0 0.638879 9.495157 2.177025 19 6 0 1.427180 10.145330 3.095520 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215239 6.443641 12.212624 27 6 0 0.857599 6.921031 13.464289 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622574 9.153158 12.534087 30 6 0 0.980687 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574571 5.079714 3.334967 34 1 0 1.295448 6.306355 3.159610 35 1 0 -0.023166 10.010609 1.482528 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460625 5.391818 12.104697 39 1 0 0.812963 6.251909 14.317337 40 1 0 0.390637 10.204677 12.668837 41 1 0 1.034880 9.330064 10.431274 42 1 0 4.729541 8.509731 5.044909 43 1 0 5.000983 6.799678 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586173 11.713422 11.598238 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846888 25 C 3.993159 9.902539 7.084263 6.353099 6.278002 26 C 4.687197 11.030521 8.429304 7.306326 7.219092 27 C 6.065418 12.208957 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301522 9.129897 9.028254 29 C 6.313870 11.389233 8.105410 8.394263 8.303382 30 C 5.003751 10.120485 6.907148 7.009426 6.932587 31 C 8.190933 13.688709 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051172 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094002 38 H 4.398594 11.097876 8.805082 7.151994 7.071875 39 H 6.757445 13.097917 10.465311 9.435296 9.331051 40 H 7.149426 11.715831 8.245318 9.025123 8.935051 41 H 4.950278 9.396663 5.974855 6.570534 6.508313 42 H 4.901825 6.196344 2.366402 3.300646 4.063062 43 H 3.913204 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632834 12.978982 17 C 4.610842 4.169325 4.327231 6.712184 13.826955 18 C 5.335296 4.362100 4.820891 6.961696 13.814758 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831187 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841303 11.022351 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201356 35 H 6.133680 5.251468 5.824785 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698456 38 H 11.127167 10.485726 9.398097 4.066489 5.633198 39 H 13.402275 12.556035 11.561418 5.818869 3.484595 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162363 8.782738 8.145450 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641426 4.738769 5.883234 24 C 8.974040 7.624607 5.689302 4.788990 5.792465 25 C 10.328737 9.050332 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703046 11.343872 9.339621 8.545739 9.479460 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995005 10.981004 8.733575 7.926247 8.588409 30 C 10.654054 9.608267 7.394730 6.553236 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557269 5.689066 6.847420 38 H 11.415875 9.845811 8.110187 7.328412 8.435421 39 H 13.575856 12.131048 10.206433 9.435259 10.422348 40 H 12.383781 11.525597 9.208670 8.423840 8.950408 41 H 9.942331 9.061683 6.785468 5.939902 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509099 7.736553 8.337996 7.848751 6.698768 24 C 6.612692 7.740262 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218841 8.503291 7.447994 26 C 9.070626 10.160489 10.505102 9.842205 8.768885 27 C 10.293115 11.323646 11.579132 10.873450 9.851290 28 C 10.502776 11.427554 11.517001 10.733065 9.795338 29 C 9.532316 10.384467 10.362719 9.524618 8.637411 30 C 8.201824 9.107612 9.154041 8.336018 7.386554 31 C 11.862274 12.741437 12.770132 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368899 8.601696 9.281313 8.861146 7.728432 38 H 9.134985 10.296070 10.773640 10.186377 9.068256 39 H 11.194570 12.254174 12.567265 11.893914 10.855601 40 H 9.929291 10.678611 10.518705 9.629452 8.837175 41 H 7.500185 8.329226 8.265392 7.391336 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695429 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890118 7.081463 43 H 2.828947 3.538339 5.256500 5.446300 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589484 10.945753 11.504648 10.809025 9.434464 34 H 9.054410 10.332278 10.679864 9.820278 8.468726 35 H 11.375055 12.404993 12.283316 11.103565 9.947074 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402226 9.547362 8.565568 7.282977 43 H 7.731385 8.995353 9.398643 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494643 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331817 7.063746 10.222187 38 H 4.581907 12.432697 9.311404 8.993234 11.677558 39 H 2.669250 14.558625 11.667742 11.168288 13.399973 40 H 2.672855 13.185772 11.440790 10.317025 11.195642 41 H 4.600288 10.766875 8.997359 7.879582 9.036740 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058688 8.381396 10.315778 8.934383 43 H 3.403370 6.086133 7.641367 9.793960 9.193221 41 42 43 41 H 0.000000 42 H 6.583038 0.000000 43 H 6.829256 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159536852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709874275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2301 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1193 670. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 0.000000013 -0.000000029 2 9 -0.000000487 -0.000000443 0.000000206 3 9 -0.000000722 0.000000175 -0.000000081 4 8 0.000000162 0.000000117 -0.000000055 5 1 0.000000218 -0.000000076 0.000000032 6 7 -0.000000218 0.000000548 -0.000000253 7 7 -0.000000533 0.000000542 -0.000000238 8 7 -0.000000243 0.000000526 -0.000000245 9 7 0.000000157 -0.000000057 0.000000003 10 7 0.000000516 -0.000000494 0.000000220 11 6 -0.000000506 0.000000579 -0.000000249 12 6 -0.000000059 0.000000531 -0.000000226 13 6 -0.000000161 0.000000466 -0.000000206 14 6 -0.000000112 0.000000163 -0.000000049 15 6 -0.000000368 0.000000009 -0.000000004 16 6 -0.000000302 -0.000000155 0.000000082 17 6 -0.000000537 -0.000000313 0.000000150 18 6 -0.000000834 -0.000000298 0.000000142 19 6 -0.000000861 -0.000000135 0.000000098 20 6 -0.000000652 -0.000000000 0.000000009 21 6 -0.000000087 0.000000084 -0.000000025 22 6 0.000000175 0.000000014 -0.000000029 23 6 0.000000664 -0.000000104 0.000000029 24 6 0.000000422 -0.000000100 0.000000055 25 6 0.000000447 -0.000000185 0.000000080 26 6 0.000000721 -0.000000218 0.000000126 27 6 0.000000731 -0.000000220 0.000000135 28 6 0.000000479 -0.000000342 0.000000173 29 6 0.000000199 -0.000000373 0.000000200 30 6 0.000000176 -0.000000225 0.000000132 31 6 0.000000530 -0.000000465 0.000000095 32 1 -0.000000700 0.000000593 -0.000000261 33 1 0.000000181 0.000000507 -0.000000235 34 1 -0.000000087 -0.000000163 0.000000075 35 1 -0.000001006 -0.000000426 0.000000206 36 1 -0.000000292 0.000000071 -0.000000036 37 1 0.000000895 -0.000000147 0.000000059 38 1 0.000000934 -0.000000172 0.000000050 39 1 0.000000963 -0.000000299 0.000000102 40 1 0.000000010 -0.000000397 0.000000163 41 1 -0.000000023 -0.000000246 0.000000107 42 1 -0.000000362 0.000000526 -0.000000237 43 1 0.000000024 0.000000590 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000011 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 109 DE= 1.23D-11 DEPred=-1.41D-12 R=-8.73D+00 Trust test=-8.73D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00258 0.00533 0.00618 0.00873 Eigenvalues --- 0.01146 0.01393 0.01521 0.01592 0.01795 Eigenvalues --- 0.01829 0.01888 0.01990 0.02028 0.02062 Eigenvalues --- 0.02063 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02215 Eigenvalues --- 0.02281 0.02320 0.02361 0.02449 0.02482 Eigenvalues --- 0.02498 0.03504 0.04589 0.05314 0.05542 Eigenvalues --- 0.05764 0.06305 0.06436 0.07275 0.07538 Eigenvalues --- 0.08164 0.08305 0.09363 0.12643 0.14053 Eigenvalues --- 0.15087 0.15570 0.15870 0.15904 0.15978 Eigenvalues --- 0.15998 0.16009 0.16027 0.16040 0.16147 Eigenvalues --- 0.16553 0.16670 0.19603 0.21591 0.22036 Eigenvalues --- 0.22965 0.23197 0.23283 0.23629 0.23690 Eigenvalues --- 0.24019 0.24556 0.24884 0.24934 0.24937 Eigenvalues --- 0.25156 0.25321 0.25886 0.26056 0.26187 Eigenvalues --- 0.27863 0.31760 0.33139 0.33951 0.34396 Eigenvalues --- 0.34573 0.34929 0.35081 0.35270 0.35300 Eigenvalues --- 0.35318 0.35412 0.35459 0.35536 0.35854 Eigenvalues --- 0.36048 0.36114 0.36704 0.37393 0.40176 Eigenvalues --- 0.41005 0.41249 0.41818 0.42282 0.42516 Eigenvalues --- 0.43194 0.43997 0.44981 0.45362 0.45663 Eigenvalues --- 0.45821 0.46192 0.46648 0.47124 0.48646 Eigenvalues --- 0.48844 0.51278 0.52024 0.52322 0.53108 Eigenvalues --- 0.53798 0.54169 0.54683 0.56025 0.57294 Eigenvalues --- 0.60359 0.67414 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.18056261D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91767194D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 -0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 -0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96713 -0.00000 0.00000 -0.00002 -0.00002 -2.96714 D80 0.17257 -0.00000 0.00000 -0.00002 -0.00002 0.17256 D81 0.19364 -0.00000 0.00000 -0.00002 -0.00002 0.19362 D82 -2.94985 -0.00000 0.00000 -0.00002 -0.00002 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.336254D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083847 7.408577 1.301455 3 9 0 3.023832 10.139021 4.855565 4 8 0 2.705930 5.902438 5.080489 5 1 0 1.753010 5.744102 5.047657 6 7 0 4.790331 6.209171 1.518910 7 7 0 4.790069 8.214301 2.570606 8 7 0 4.681794 7.206349 3.464338 9 7 0 1.891363 7.702490 8.786325 10 7 0 -0.112504 9.178044 15.967688 11 6 0 4.855792 7.563848 1.423997 12 6 0 4.670879 6.022920 2.818363 13 6 0 4.425366 7.483158 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069766 8.089611 4.135559 16 6 0 1.313788 7.389142 3.191951 17 6 0 0.638645 8.094478 2.203740 18 6 0 0.638872 9.495150 2.177027 19 6 0 1.427173 10.145326 3.095520 20 6 0 2.153020 9.479379 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646971 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215221 6.443638 12.212620 27 6 0 0.857581 6.921029 13.464286 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622592 9.153162 12.534089 30 6 0 0.980705 8.665584 11.286992 31 6 0 0.188211 8.776322 14.918941 32 1 0 4.962239 8.086610 0.483648 33 1 0 4.574579 5.079719 3.334967 34 1 0 1.295451 6.306351 3.159611 35 1 0 -0.023175 10.010600 1.482530 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578061 4.605297 10.009649 38 1 0 1.460591 5.391812 12.104692 39 1 0 0.812930 6.251904 14.317331 40 1 0 0.390670 10.204684 12.668842 41 1 0 1.034911 9.330070 10.431279 42 1 0 4.729539 8.509736 5.044908 43 1 0 5.000987 6.799684 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165623 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024289 5.449542 4.138074 4.679067 7 N 6.491399 5.100490 3.470616 3.998482 4.632644 8 N 5.317811 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746684 4.761307 4.199634 4.222803 10 N 9.350054 14.772617 11.586171 11.713422 11.598240 11 C 7.237124 4.943598 4.665110 4.555450 5.105844 12 C 5.580280 5.179621 4.879061 2.998793 3.682588 13 C 4.263132 5.739334 3.002986 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518475 17 C 6.407882 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524878 6.629816 4.442438 4.359704 24 C 2.562703 8.665300 6.088161 4.896625 4.846889 25 C 3.993160 9.902536 7.084262 6.353100 6.278002 26 C 4.687197 11.030512 8.429306 7.306326 7.219090 27 C 6.065418 12.208949 9.442362 8.645344 8.545560 28 C 6.766602 12.375463 9.301521 9.129897 9.028255 29 C 6.313871 11.389236 8.105406 8.394263 8.303385 30 C 5.003752 10.120488 6.907144 7.009426 6.932591 31 C 8.190934 13.688706 10.543683 10.554301 10.444387 32 H 8.269704 5.156696 5.204178 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148643 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298008 7.699152 5.220276 5.094001 38 H 4.398594 11.097862 8.805087 7.151995 7.071871 39 H 6.757446 13.097905 10.465314 9.435297 9.331049 40 H 7.149427 11.715838 8.245311 9.025123 8.935056 41 H 4.950279 9.396672 5.974848 6.570534 6.508319 42 H 4.901827 6.196344 2.366401 3.300646 4.063061 43 H 3.913207 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685478 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670258 12.080821 16 C 4.034569 3.626498 3.383943 5.632832 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961694 13.814755 19 C 5.412010 3.913242 4.400701 6.210328 12.999959 20 C 4.899346 3.272983 3.448522 5.075148 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838786 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277935 10.434712 9.440938 3.712328 4.831186 27 C 12.596240 11.653723 10.710041 4.854143 3.507450 28 C 12.995054 11.841303 11.022352 5.056574 2.592703 29 C 12.139658 10.840679 10.125591 4.214257 3.511493 30 C 10.768595 9.523145 8.776181 2.830227 4.833904 31 C 14.398979 13.189933 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617846 14.083701 34 H 3.862063 4.024868 3.517126 5.827883 13.201355 35 H 6.133680 5.251469 5.824785 7.895458 14.509339 36 H 6.190329 4.678730 4.164561 2.552755 9.713803 37 H 9.218662 8.870246 7.696735 3.344740 7.698458 38 H 11.127175 10.485736 9.398107 4.066492 5.633198 39 H 13.402280 12.556041 11.561425 5.818870 3.484594 40 H 12.634956 11.193333 10.588987 4.856644 3.491354 41 H 10.162358 8.782729 8.145442 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242778 2.081802 4.627144 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883232 24 C 8.974041 7.624609 5.689303 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441286 10.018515 8.097819 7.286561 8.287242 27 C 12.703049 11.343876 9.339626 8.545740 9.479457 28 C 12.959989 11.785374 9.625551 8.829253 9.615485 29 C 11.995001 10.981001 8.733571 7.926246 8.588408 30 C 10.654051 9.608264 7.394725 6.553234 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557271 5.689066 6.847419 38 H 11.415883 9.845819 8.110199 7.328416 8.435418 39 H 13.575861 12.131054 10.206441 9.435260 10.422345 40 H 12.383774 11.525592 9.208662 8.423838 8.950408 41 H 9.942324 9.061678 6.785458 5.939899 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509096 7.736549 8.337993 7.848749 6.698767 24 C 6.612690 7.740259 8.114279 7.460815 6.338331 25 C 7.918069 8.963325 9.218838 8.503289 7.447992 26 C 9.070621 10.160482 10.505096 9.842201 8.768884 27 C 10.293110 11.323639 11.579125 10.873446 9.851288 28 C 10.502774 11.427551 11.516997 10.733062 9.795336 29 C 9.532317 10.384469 10.362720 9.524616 8.637409 30 C 8.201825 9.107614 9.154043 8.336017 7.386553 31 C 11.862272 12.741435 12.770129 11.966724 11.077665 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368896 8.601692 9.281309 8.861143 7.728431 38 H 9.134978 10.296060 10.773631 10.186372 9.068255 39 H 11.194563 12.254164 12.567256 11.893908 10.855599 40 H 9.929294 10.678615 10.518708 9.629452 8.837173 41 H 7.500190 8.329233 8.265397 7.391338 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742947 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892986 4.636603 6.310900 6.641688 8.012566 35 H 6.067218 7.165126 9.292805 9.036990 10.083739 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199344 4.841627 2.722698 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954307 6.188695 5.904567 4.627129 3.408401 41 H 4.473328 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081440 5.890120 7.081464 43 H 2.828948 3.538340 5.256504 5.446302 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865458 12.852361 11.528229 33 H 9.589489 10.945757 11.504649 10.809024 9.434462 34 H 9.054405 10.332273 10.679863 9.820280 8.468729 35 H 11.375046 12.404985 12.283312 11.103566 9.947076 36 H 6.241209 7.311722 7.303595 6.217300 4.921493 37 H 2.892098 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245926 9.402232 9.547362 8.565562 7.282971 43 H 7.731394 8.995361 9.398645 8.628804 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494639 5.436346 6.991742 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590166 10.691907 7.331819 7.063743 10.222182 38 H 4.581906 12.432704 9.311412 8.993226 11.677546 39 H 2.669250 14.558629 11.667748 11.168281 13.399962 40 H 2.672855 13.185766 11.440786 10.317029 11.195647 41 H 4.600288 10.766869 8.997354 7.879588 9.036746 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589303 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962436 2.487304 42 H 2.700717 7.058691 8.381410 10.315787 8.934372 43 H 3.403369 6.086136 7.641383 9.793972 9.193211 41 42 43 41 H 0.000000 42 H 6.583025 0.000000 43 H 6.829244 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160036458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710373960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000014 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2282 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 0.000000008 -0.000000006 2 9 -0.000000493 -0.000000446 0.000000200 3 9 -0.000000721 0.000000179 -0.000000078 4 8 0.000000193 0.000000121 -0.000000058 5 1 0.000000190 -0.000000078 0.000000036 6 7 -0.000000219 0.000000557 -0.000000242 7 7 -0.000000533 0.000000559 -0.000000243 8 7 -0.000000241 0.000000523 -0.000000230 9 7 0.000000147 -0.000000065 0.000000058 10 7 0.000000516 -0.000000492 0.000000225 11 6 -0.000000506 0.000000562 -0.000000252 12 6 -0.000000064 0.000000524 -0.000000246 13 6 -0.000000168 0.000000475 -0.000000211 14 6 -0.000000112 0.000000147 -0.000000072 15 6 -0.000000354 0.000000009 0.000000007 16 6 -0.000000301 -0.000000174 0.000000088 17 6 -0.000000545 -0.000000285 0.000000142 18 6 -0.000000829 -0.000000289 0.000000152 19 6 -0.000000877 -0.000000142 0.000000078 20 6 -0.000000645 0.000000007 0.000000009 21 6 -0.000000081 0.000000084 -0.000000031 22 6 0.000000175 -0.000000008 -0.000000018 23 6 0.000000660 -0.000000085 0.000000036 24 6 0.000000423 -0.000000117 0.000000042 25 6 0.000000450 -0.000000195 0.000000077 26 6 0.000000737 -0.000000213 0.000000065 27 6 0.000000759 -0.000000319 0.000000110 28 6 0.000000482 -0.000000341 0.000000154 29 6 0.000000202 -0.000000321 0.000000118 30 6 0.000000187 -0.000000271 0.000000102 31 6 0.000000494 -0.000000420 0.000000218 32 1 -0.000000699 0.000000594 -0.000000258 33 1 0.000000180 0.000000503 -0.000000233 34 1 -0.000000087 -0.000000169 0.000000075 35 1 -0.000000999 -0.000000429 0.000000208 36 1 -0.000000293 0.000000090 -0.000000035 37 1 0.000000900 -0.000000119 0.000000038 38 1 0.000000941 -0.000000153 0.000000061 39 1 0.000000968 -0.000000305 0.000000133 40 1 -0.000000007 -0.000000374 0.000000176 41 1 -0.000000034 -0.000000244 0.000000112 42 1 -0.000000362 0.000000535 -0.000000235 43 1 0.000000028 0.000000581 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000999 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 110 Trust test= 0.00D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00248 0.00535 0.00617 0.00877 Eigenvalues --- 0.01145 0.01394 0.01522 0.01591 0.01794 Eigenvalues --- 0.01828 0.01886 0.01992 0.02030 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02216 Eigenvalues --- 0.02273 0.02322 0.02355 0.02449 0.02482 Eigenvalues --- 0.02498 0.03506 0.04596 0.05310 0.05540 Eigenvalues --- 0.05773 0.06284 0.06389 0.07268 0.07537 Eigenvalues --- 0.08163 0.08300 0.09363 0.12648 0.14054 Eigenvalues --- 0.15129 0.15565 0.15867 0.15910 0.15978 Eigenvalues --- 0.15998 0.16008 0.16027 0.16039 0.16146 Eigenvalues --- 0.16552 0.16669 0.19612 0.21584 0.22035 Eigenvalues --- 0.22964 0.23200 0.23287 0.23635 0.23694 Eigenvalues --- 0.24019 0.24553 0.24885 0.24939 0.24941 Eigenvalues --- 0.25165 0.25315 0.25886 0.26079 0.26192 Eigenvalues --- 0.27876 0.31821 0.33147 0.33937 0.34400 Eigenvalues --- 0.34578 0.34928 0.35085 0.35272 0.35300 Eigenvalues --- 0.35317 0.35415 0.35470 0.35538 0.35859 Eigenvalues --- 0.36053 0.36112 0.36725 0.37426 0.40200 Eigenvalues --- 0.40991 0.41230 0.41846 0.42288 0.42511 Eigenvalues --- 0.43279 0.43985 0.44970 0.45363 0.45703 Eigenvalues --- 0.45820 0.46186 0.46650 0.47132 0.48657 Eigenvalues --- 0.48845 0.51286 0.52029 0.52318 0.53111 Eigenvalues --- 0.53882 0.54258 0.54714 0.56024 0.57323 Eigenvalues --- 0.60375 0.67425 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.31534317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.99678835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 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0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00005 0.00005 -2.96709 D80 0.17256 0.00000 0.00000 0.00005 0.00005 0.17261 D81 0.19362 0.00000 0.00000 0.00006 0.00006 0.19368 D82 -2.94987 0.00000 0.00000 0.00006 0.00006 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.704567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083837 7.408608 1.301440 3 9 0 3.023849 10.139020 4.855568 4 8 0 2.705907 5.902440 5.080486 5 1 0 1.752985 5.744113 5.047656 6 7 0 4.790321 6.209154 1.518915 7 7 0 4.790077 8.214284 2.570612 8 7 0 4.681790 7.206333 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112506 9.178034 15.967692 11 6 0 4.855796 7.563831 1.424002 12 6 0 4.670864 6.022904 2.818366 13 6 0 4.425359 7.483143 4.851303 14 6 0 2.925396 7.294826 5.180925 15 6 0 2.069768 8.089619 4.135555 16 6 0 1.313789 7.389158 3.191943 17 6 0 0.638657 8.094501 2.203728 18 6 0 0.638898 9.495173 2.177016 19 6 0 1.427200 10.145341 3.095514 20 6 0 2.153035 9.479387 4.039606 21 6 0 2.572270 7.821419 6.510674 22 6 0 2.210262 7.097098 7.635760 23 6 0 1.754867 5.480949 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215287 6.443649 12.212633 27 6 0 0.857647 6.921037 13.464300 28 6 0 0.557678 8.280370 13.629495 29 6 0 0.622530 9.153148 12.534081 30 6 0 0.980644 8.665573 11.286983 31 6 0 0.188210 8.776315 14.918945 32 1 0 4.962250 8.086592 0.483654 33 1 0 4.574552 5.079703 3.334969 34 1 0 1.295441 6.306367 3.159603 35 1 0 -0.023139 10.010630 1.482515 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578052 4.605301 10.009651 38 1 0 1.460712 5.391835 12.104712 39 1 0 0.813046 6.251921 14.317354 40 1 0 0.390557 10.204660 12.668826 41 1 0 1.034802 9.330051 10.431262 42 1 0 4.729541 8.509718 5.044913 43 1 0 5.000971 6.799663 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165638 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492059 4.578995 0.966543 0.000000 6 N 6.825975 5.024281 5.449543 4.138073 4.679069 7 N 6.491393 5.100485 3.470619 3.998482 4.632647 8 N 5.317804 5.237391 3.644850 2.866386 3.636326 9 N 2.607649 7.746695 4.761307 4.199633 4.222801 10 N 9.350051 14.772632 11.586178 11.713420 11.598235 11 C 7.237119 4.943591 4.665112 4.555450 5.105847 12 C 5.580272 5.179616 4.879063 2.998792 3.682590 13 C 4.263123 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407895 1.344088 4.111137 4.165860 3.854086 18 C 7.147753 2.375444 3.643785 5.060671 4.853063 19 C 6.759383 3.604392 2.376366 4.855658 4.825743 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397035 2.669616 22 C 1.781323 6.744149 4.200557 2.863966 2.956004 23 C 1.696514 8.524897 6.629815 4.442438 4.359707 24 C 2.562702 8.665316 6.088161 4.896624 4.846889 25 C 3.993159 9.902552 7.084263 6.353098 6.278001 26 C 4.687196 11.030549 8.429298 7.306324 7.219098 27 C 6.065417 12.208984 9.442357 8.645342 8.545565 28 C 6.766600 12.375478 9.301525 9.129896 9.028252 29 C 6.313869 11.389232 8.105420 8.394262 8.303374 30 C 5.003750 10.120482 6.907158 7.009425 6.932579 31 C 8.190932 13.688722 10.543689 10.554299 10.444383 32 H 8.269699 5.156688 5.204180 5.567088 6.051174 33 H 5.038781 5.591031 5.505778 2.686180 3.366894 34 H 4.796673 2.563223 4.533533 2.417098 2.022429 35 H 8.148658 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298029 7.699152 5.220277 5.094005 38 H 4.398593 11.097914 8.805069 7.151991 7.071885 39 H 6.757445 13.097953 10.465304 9.435295 9.331059 40 H 7.149424 11.715820 8.245334 9.025122 8.935039 41 H 4.950276 9.396646 5.974872 6.570533 6.508299 42 H 4.901818 6.196342 2.366403 3.300646 4.063062 43 H 3.913192 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298457 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363523 15 C 4.217151 3.140807 2.837847 4.670263 12.080829 16 C 4.034564 3.626495 3.383941 5.632840 12.978990 17 C 4.610836 4.169321 4.327229 6.712192 13.826966 18 C 5.335291 4.362096 4.820889 6.961705 13.814773 19 C 5.412007 3.913240 4.400699 6.210337 12.999975 20 C 4.899345 3.272983 3.448522 5.075153 12.145071 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476232 7.957143 6.838778 2.308627 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858038 25 C 10.272612 9.277845 8.369641 2.435455 5.388488 26 C 11.277920 10.434694 9.440917 3.712324 4.831186 27 C 12.596227 11.653708 10.710024 4.854140 3.507450 28 C 12.995052 11.841303 11.022349 5.056574 2.592704 29 C 12.139665 10.840693 10.125603 4.214262 3.511493 30 C 10.768602 9.523159 8.776193 2.830233 4.833904 31 C 14.398978 13.189935 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862058 4.024865 3.517124 5.827890 13.201362 35 H 6.133673 5.251463 5.824781 7.895471 14.509362 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218656 8.870240 7.696728 3.344740 7.698450 38 H 11.127147 10.485702 9.398070 4.066483 5.633199 39 H 13.402261 12.556018 11.561399 5.818866 3.484594 40 H 12.634971 11.193359 10.589011 4.856651 3.491354 41 H 10.162374 8.782758 8.145469 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966585 43 H 4.011319 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962567 3.643647 3.527631 2.561685 1.397339 17 C 4.321324 4.574711 4.660743 3.838275 2.404175 18 C 4.698865 5.359545 5.053451 4.369562 2.803364 19 C 4.605802 5.252871 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218512 5.641419 4.738768 5.883240 24 C 8.974037 7.624602 5.689296 4.788989 5.792470 25 C 10.328735 9.050328 7.007730 6.153478 7.062423 26 C 11.441271 10.018497 8.097795 7.286556 8.287252 27 C 12.703037 11.343860 9.339606 8.545736 9.479467 28 C 12.959989 11.785370 9.625548 8.829254 9.615493 29 C 11.995012 10.981008 8.733585 7.926251 8.588412 30 C 10.654062 9.608272 7.394740 6.553240 7.256778 31 C 14.330735 13.194676 10.999234 10.223308 10.967831 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302390 6.125852 5.454145 3.887052 36 H 5.843323 5.217542 2.930566 2.194422 2.681882 37 H 9.654526 7.955479 6.557262 5.689066 6.847427 38 H 11.415854 9.845788 8.110156 7.328403 8.435428 39 H 13.575841 12.131032 10.206411 9.435254 10.422356 40 H 12.383795 11.525609 9.208688 8.423847 8.950411 41 H 9.942346 9.061696 6.785491 5.939909 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542739 5.742101 6.165861 5.524382 4.314035 23 C 6.509108 7.736566 8.338009 7.848761 6.698774 24 C 6.612700 7.740273 8.114294 7.460826 6.338337 25 C 7.918079 8.963340 9.218854 8.503301 7.447999 26 C 9.070642 10.160511 10.505124 9.842219 8.768891 27 C 10.293130 11.323667 11.579154 10.873465 9.851296 28 C 10.502784 11.427566 11.517015 10.733077 9.795345 29 C 9.532316 10.384468 10.362724 9.524625 8.637418 30 C 8.201823 9.107612 9.154044 8.336023 7.386560 31 C 11.862282 12.741449 12.770147 11.966739 11.077675 32 H 4.597011 4.653190 4.852107 4.853539 4.740924 33 H 3.998327 5.085271 6.027155 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368910 8.601709 9.281327 8.861155 7.728438 38 H 9.135006 10.296099 10.773667 10.186392 9.068259 39 H 11.194590 12.254201 12.567292 11.893931 10.855608 40 H 9.929286 10.678604 10.518703 9.629457 8.837182 41 H 7.500176 8.329215 8.265384 7.391337 6.490455 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104802 4.159748 3.782086 2.477235 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726911 9.826873 9.942855 11.273784 33 H 4.648789 5.306275 6.699932 7.282972 8.733569 34 H 3.892987 4.636609 6.310912 6.641697 8.012574 35 H 6.067221 7.165137 9.292824 9.037008 10.083759 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931938 38 H 6.199331 4.841619 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904561 4.627130 3.408401 41 H 4.473342 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880045 6.081430 5.890112 7.081457 43 H 2.828946 3.538333 5.256488 5.446290 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422075 13.663947 13.865459 12.852373 11.528240 33 H 9.589469 10.945740 11.504643 10.809028 9.434467 34 H 9.054426 10.332292 10.679871 9.820276 8.468723 35 H 11.375082 12.405021 12.283334 11.103571 9.947078 36 H 6.241202 7.311717 7.303598 6.217311 4.921504 37 H 2.892102 4.220926 5.258381 5.288543 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245898 9.402209 9.547360 8.565581 7.282991 43 H 7.731359 8.995331 9.398638 8.628819 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066845 4.876002 3.505428 0.000000 35 H 13.494661 5.436336 6.991738 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885846 37 H 6.590159 10.691903 7.331810 7.063756 10.222203 38 H 4.581907 12.432677 9.311381 8.993256 11.677592 39 H 2.669250 14.558612 11.667725 11.168308 13.400008 40 H 2.672855 13.185787 11.440798 10.317016 11.195640 41 H 4.600288 10.766891 8.997369 7.879570 9.036730 42 H 10.871581 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589287 2.240912 0.000000 39 H 8.311500 4.674709 2.460692 0.000000 40 H 6.547369 6.311432 4.962533 4.303520 0.000000 41 H 4.118557 4.774531 4.300161 4.962437 2.487305 42 H 2.700720 7.058681 8.381360 10.315752 8.934408 43 H 3.403371 6.086121 7.641324 9.793929 9.193242 41 42 43 41 H 0.000000 42 H 6.583068 0.000000 43 H 6.829283 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410386 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159182174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709519286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000050 0.000030 -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2480 2403. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000000094 -0.000000108 2 9 -0.000000394 -0.000000359 0.000000319 3 9 -0.000000566 0.000000280 0.000000046 4 8 0.000000167 0.000000103 -0.000000067 5 1 0.000000199 -0.000000110 0.000000042 6 7 -0.000000205 0.000000554 -0.000000338 7 7 -0.000000546 0.000000439 -0.000000255 8 7 -0.000000286 0.000000566 -0.000000293 9 7 0.000000208 0.000000055 -0.000000197 10 7 0.000000534 -0.000000524 0.000000135 11 6 -0.000000494 0.000000667 -0.000000245 12 6 -0.000000036 0.000000572 -0.000000132 13 6 -0.000000207 0.000000389 -0.000000230 14 6 0.000000050 0.000000404 -0.000000183 15 6 -0.000000430 -0.000000284 0.000000016 16 6 -0.000000363 -0.000000040 -0.000000029 17 6 -0.000000462 -0.000000198 0.000000196 18 6 -0.000000743 -0.000000177 0.000000292 19 6 -0.000001051 -0.000000572 -0.000000155 20 6 -0.000000854 0.000000134 -0.000000133 21 6 -0.000000091 0.000000050 -0.000000190 22 6 0.000000076 0.000000098 0.000000256 23 6 0.000000665 -0.000000224 0.000000058 24 6 0.000000440 -0.000000072 0.000000015 25 6 0.000000427 -0.000000226 0.000000136 26 6 0.000000705 -0.000000274 0.000000196 27 6 0.000000697 -0.000000225 0.000000159 28 6 0.000000493 -0.000000422 0.000000139 29 6 0.000000201 -0.000000304 0.000000257 30 6 0.000000196 -0.000000154 0.000000056 31 6 0.000000487 -0.000000383 0.000000297 32 1 -0.000000702 0.000000578 -0.000000257 33 1 0.000000169 0.000000485 -0.000000209 34 1 -0.000000084 -0.000000129 0.000000100 35 1 -0.000000938 -0.000000510 0.000000316 36 1 -0.000000297 0.000000135 -0.000000028 37 1 0.000000878 -0.000000232 0.000000111 38 1 0.000000919 -0.000000209 0.000000031 39 1 0.000000943 -0.000000302 0.000000102 40 1 0.000000022 -0.000000361 0.000000168 41 1 0.000000003 -0.000000223 0.000000070 42 1 -0.000000352 0.000000518 -0.000000234 43 1 0.000000045 0.000000581 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001051 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000068 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 111 DE= -2.73D-12 DEPred=-4.70D-12 R= 5.80D-01 Trust test= 5.80D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00272 0.00534 0.00613 0.00847 Eigenvalues --- 0.01144 0.01393 0.01520 0.01592 0.01795 Eigenvalues --- 0.01831 0.01898 0.01976 0.02026 0.02061 Eigenvalues --- 0.02063 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02214 Eigenvalues --- 0.02291 0.02321 0.02370 0.02448 0.02484 Eigenvalues --- 0.02499 0.03502 0.04607 0.05314 0.05539 Eigenvalues --- 0.05740 0.06283 0.06345 0.07229 0.07541 Eigenvalues --- 0.08162 0.08296 0.09359 0.12638 0.14058 Eigenvalues --- 0.14999 0.15557 0.15862 0.15905 0.15978 Eigenvalues --- 0.15998 0.16009 0.16026 0.16039 0.16143 Eigenvalues --- 0.16557 0.16631 0.19558 0.21525 0.22031 Eigenvalues --- 0.22942 0.23165 0.23280 0.23641 0.23692 Eigenvalues --- 0.24020 0.24552 0.24881 0.24929 0.24940 Eigenvalues --- 0.25170 0.25311 0.25884 0.26057 0.26177 Eigenvalues --- 0.27850 0.31798 0.33148 0.33927 0.34398 Eigenvalues --- 0.34564 0.34941 0.35048 0.35266 0.35297 Eigenvalues --- 0.35317 0.35411 0.35468 0.35537 0.35863 Eigenvalues --- 0.36050 0.36124 0.36711 0.37405 0.39987 Eigenvalues --- 0.40979 0.41246 0.41821 0.42277 0.42503 Eigenvalues --- 0.43205 0.44009 0.44981 0.45353 0.45664 Eigenvalues --- 0.45814 0.46176 0.46637 0.47123 0.48774 Eigenvalues --- 0.48849 0.51310 0.52110 0.52325 0.53117 Eigenvalues --- 0.53715 0.54221 0.54768 0.56024 0.57290 Eigenvalues --- 0.60368 0.67350 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.44755406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21415 0.78585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 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-3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 -0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00001 -0.00000 -0.00001 -1.92979 D48 1.21987 -0.00000 -0.00001 -0.00000 -0.00001 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26744 D50 -0.86609 -0.00000 -0.00001 -0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 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-0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.456695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320774 7.767732 2 9 0 -0.083847 7.408584 1.301455 3 9 0 3.023837 10.139020 4.855565 4 8 0 2.705926 5.902438 5.080488 5 1 0 1.753006 5.744104 5.047657 6 7 0 4.790329 6.209168 1.518910 7 7 0 4.790071 8.214298 2.570607 8 7 0 4.681794 7.206346 3.464338 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112506 9.178043 15.967688 11 6 0 4.855792 7.563845 1.423997 12 6 0 4.670876 6.022917 2.818362 13 6 0 4.425366 7.483155 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389145 3.191951 17 6 0 0.638647 8.094483 2.203740 18 6 0 0.638876 9.495155 2.177027 19 6 0 1.427178 10.145329 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572278 7.821418 6.510675 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754870 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215234 6.443640 12.212623 27 6 0 0.857594 6.921031 13.464288 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622579 9.153159 12.534087 30 6 0 0.980692 8.665582 11.286990 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962240 8.086607 0.483648 33 1 0 4.574574 5.079715 3.334966 34 1 0 1.295448 6.306354 3.159611 35 1 0 -0.023170 10.010607 1.482530 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460615 5.391817 12.104696 39 1 0 0.812952 6.251908 14.317335 40 1 0 0.390646 10.204679 12.668838 41 1 0 1.034889 9.330066 10.431275 42 1 0 4.729541 8.509732 5.044908 43 1 0 5.000985 6.799679 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825982 5.024289 5.449541 4.138074 4.679067 7 N 6.491398 5.100490 3.470615 3.998482 4.632645 8 N 5.317811 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586172 11.713422 11.598239 11 C 7.237124 4.943598 4.665109 4.555450 5.105845 12 C 5.580280 5.179621 4.879061 2.998793 3.682589 13 C 4.263131 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407883 1.344088 4.111137 4.165860 3.854082 18 C 7.147742 2.375444 3.643785 5.060671 4.853060 19 C 6.759375 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524879 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846888 25 C 3.993160 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030517 8.429305 7.306326 7.219091 27 C 6.065418 12.208953 9.442361 8.645344 8.545560 28 C 6.766602 12.375462 9.301522 9.129897 9.028254 29 C 6.313871 11.389232 8.105409 8.394263 8.303382 30 C 5.003751 10.120484 6.907147 7.009426 6.932588 31 C 8.190934 13.688706 10.543684 10.554301 10.444385 32 H 8.269704 5.156697 5.204177 5.567089 6.051172 33 H 5.038790 5.591036 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609021 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217522 3.379474 3.629880 37 H 2.431806 9.298010 7.699152 5.220276 5.094001 38 H 4.398594 11.097870 8.805084 7.151995 7.071873 39 H 6.757446 13.097912 10.465312 9.435297 9.331050 40 H 7.149426 11.715830 8.245316 9.025123 8.935052 41 H 4.950278 9.396663 5.974853 6.570534 6.508315 42 H 4.901826 6.196344 2.366401 3.300646 4.063062 43 H 3.913206 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670258 12.080822 16 C 4.034569 3.626498 3.383943 5.632833 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826952 18 C 5.335297 4.362100 4.820892 6.961695 13.814755 19 C 5.412010 3.913242 4.400701 6.210329 12.999959 20 C 4.899346 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277933 10.434709 9.440935 3.712327 4.831186 27 C 12.596238 11.653721 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139660 10.840682 10.125594 4.214258 3.511493 30 C 10.768597 9.523148 8.776184 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201354 35 H 6.133680 5.251468 5.824785 7.895458 14.509339 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870245 7.696735 3.344740 7.698456 38 H 11.127170 10.485730 9.398101 4.066490 5.633198 39 H 13.402278 12.556038 11.561421 5.818869 3.484594 40 H 12.634960 11.193338 10.588993 4.856645 3.491354 41 H 10.162361 8.782735 8.145448 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242778 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624608 5.689303 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062416 26 C 11.441284 10.018513 8.097816 7.286560 8.287243 27 C 12.703048 11.343874 9.339623 8.545739 9.479458 28 C 12.959989 11.785375 9.625552 8.829253 9.615486 29 C 11.995004 10.981003 8.733575 7.926247 8.588408 30 C 10.654053 9.608267 7.394729 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557270 5.689066 6.847420 38 H 11.415878 9.845814 8.110191 7.328413 8.435420 39 H 13.575858 12.131051 10.206436 9.435259 10.422347 40 H 12.383779 11.525596 9.208668 8.423839 8.950407 41 H 9.942329 9.061682 6.785466 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165853 5.524376 4.314032 23 C 6.509097 7.736551 8.337994 7.848750 6.698767 24 C 6.612690 7.740260 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218838 8.503290 7.447992 26 C 9.070624 10.160486 10.505099 9.842203 8.768884 27 C 10.293112 11.323643 11.579128 10.873447 9.851288 28 C 10.502774 11.427551 11.516998 10.733063 9.795337 29 C 9.532315 10.384466 10.362717 9.524616 8.637410 30 C 8.201823 9.107611 9.154040 8.336016 7.386553 31 C 11.862272 12.741435 12.770129 11.966725 11.077666 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368898 8.601693 9.281311 8.861144 7.728432 38 H 9.134982 10.296066 10.773637 10.186375 9.068255 39 H 11.194567 12.254170 12.567261 11.893911 10.855600 40 H 9.929290 10.678610 10.518704 9.629450 8.837173 41 H 7.500185 8.329226 8.265391 7.391335 6.490449 42 H 4.044321 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699942 7.282980 8.733576 34 H 3.892986 4.636604 6.310901 6.641689 8.012566 35 H 6.067218 7.165127 9.292806 9.036991 10.083740 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722700 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081439 5.890119 7.081464 43 H 2.828948 3.538340 5.256503 5.446302 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865458 12.852364 11.528231 33 H 9.589486 10.945755 11.504649 10.809026 9.434464 34 H 9.054408 10.332275 10.679863 9.820278 8.468726 35 H 11.375050 12.404989 12.283312 11.103563 9.947072 36 H 6.241208 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220927 5.258387 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245921 9.402229 9.547363 8.565567 7.282976 43 H 7.731389 8.995357 9.398645 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494639 5.436346 6.991742 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527122 5.885844 37 H 6.590165 10.691907 7.331819 7.063744 10.222184 38 H 4.581906 12.432699 9.311407 8.993231 11.677553 39 H 2.669250 14.558626 11.667745 11.168285 13.399968 40 H 2.672855 13.185770 11.440790 10.317025 11.195641 41 H 4.600288 10.766873 8.997358 7.879583 9.036739 42 H 10.871582 4.586750 3.835744 4.494687 6.126290 43 H 10.777106 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303520 0.000000 41 H 4.118539 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381400 10.315781 8.934380 43 H 3.403369 6.086135 7.641373 9.793965 9.193219 41 42 43 41 H 0.000000 42 H 6.583035 0.000000 43 H 6.829254 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159748692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710086143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000040 -0.000024 0.000014 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2559 1275. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 0.000000003 -0.000000097 2 9 -0.000000507 -0.000000465 0.000000178 3 9 -0.000000783 0.000000122 -0.000000127 4 8 0.000000136 0.000000096 -0.000000062 5 1 0.000000246 -0.000000063 0.000000033 6 7 -0.000000219 0.000000536 -0.000000245 7 7 -0.000000527 0.000000560 -0.000000239 8 7 -0.000000242 0.000000517 -0.000000250 9 7 0.000000162 -0.000000167 0.000000001 10 7 0.000000513 -0.000000488 0.000000233 11 6 -0.000000507 0.000000583 -0.000000249 12 6 -0.000000065 0.000000518 -0.000000228 13 6 -0.000000141 0.000000488 -0.000000191 14 6 -0.000000152 0.000000125 0.000000016 15 6 -0.000000341 0.000000104 0.000000005 16 6 -0.000000295 -0.000000191 0.000000094 17 6 -0.000000569 -0.000000340 0.000000129 18 6 -0.000000840 -0.000000283 0.000000122 19 6 -0.000000798 -0.000000117 0.000000181 20 6 -0.000000600 0.000000031 0.000000032 21 6 -0.000000104 0.000000075 0.000000036 22 6 0.000000189 0.000000105 -0.000000048 23 6 0.000000656 -0.000000075 0.000000068 24 6 0.000000416 0.000000022 0.000000050 25 6 0.000000448 -0.000000159 0.000000059 26 6 0.000000740 -0.000000198 0.000000049 27 6 0.000000759 -0.000000322 0.000000137 28 6 0.000000492 -0.000000331 0.000000098 29 6 0.000000207 -0.000000329 0.000000078 30 6 0.000000182 -0.000000286 0.000000125 31 6 0.000000488 -0.000000416 0.000000240 32 1 -0.000000699 0.000000595 -0.000000264 33 1 0.000000179 0.000000516 -0.000000239 34 1 -0.000000088 -0.000000180 0.000000074 35 1 -0.000001023 -0.000000414 0.000000180 36 1 -0.000000290 0.000000033 -0.000000046 37 1 0.000000891 -0.000000176 0.000000073 38 1 0.000000948 -0.000000179 0.000000063 39 1 0.000000972 -0.000000307 0.000000142 40 1 -0.000000010 -0.000000393 0.000000181 41 1 -0.000000041 -0.000000262 0.000000134 42 1 -0.000000366 0.000000517 -0.000000244 43 1 0.000000019 0.000000595 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001023 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000027 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 112 DE= -3.05D-11 DEPred=-2.46D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00243 0.00537 0.00614 0.00882 Eigenvalues --- 0.01144 0.01395 0.01518 0.01591 0.01795 Eigenvalues --- 0.01826 0.01884 0.02000 0.02034 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02219 Eigenvalues --- 0.02286 0.02320 0.02361 0.02449 0.02482 Eigenvalues --- 0.02498 0.03508 0.04621 0.05308 0.05542 Eigenvalues --- 0.05782 0.06275 0.06348 0.07264 0.07537 Eigenvalues --- 0.08162 0.08293 0.09364 0.12655 0.14046 Eigenvalues --- 0.15109 0.15547 0.15849 0.15915 0.15979 Eigenvalues --- 0.15998 0.16008 0.16025 0.16039 0.16143 Eigenvalues --- 0.16569 0.16649 0.19613 0.21527 0.22025 Eigenvalues --- 0.22961 0.23168 0.23287 0.23641 0.23694 Eigenvalues --- 0.24019 0.24560 0.24877 0.24931 0.24946 Eigenvalues --- 0.25159 0.25331 0.25882 0.26069 0.26160 Eigenvalues --- 0.27880 0.31795 0.33170 0.33915 0.34395 Eigenvalues --- 0.34567 0.34926 0.35132 0.35273 0.35303 Eigenvalues --- 0.35317 0.35422 0.35459 0.35536 0.35860 Eigenvalues --- 0.36048 0.36119 0.36702 0.37441 0.40058 Eigenvalues --- 0.40997 0.41218 0.41891 0.42285 0.42523 Eigenvalues --- 0.43256 0.44030 0.45002 0.45360 0.45595 Eigenvalues --- 0.45829 0.46183 0.46635 0.47124 0.48713 Eigenvalues --- 0.48829 0.51278 0.52033 0.52317 0.53132 Eigenvalues --- 0.53977 0.54258 0.54662 0.56025 0.57344 Eigenvalues --- 0.60373 0.67427 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.33341235D-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: 0.70713 0.29287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 -0.00000 0.00000 -0.00000 0.10057 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 -0.00000 3.13335 D77 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-0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.413787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083846 7.408591 1.301452 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705921 5.902439 5.080488 5 1 0 1.753000 5.744106 5.047657 6 7 0 4.790326 6.209164 1.518910 7 7 0 4.790073 8.214294 2.570608 8 7 0 4.681793 7.206342 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178040 15.967688 11 6 0 4.855793 7.563842 1.423998 12 6 0 4.670872 6.022913 2.818363 13 6 0 4.425364 7.483151 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313788 7.389149 3.191949 17 6 0 0.638649 8.094488 2.203737 18 6 0 0.638882 9.495160 2.177025 19 6 0 1.427185 10.145332 3.095520 20 6 0 2.153028 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215249 6.443643 12.212626 27 6 0 0.857609 6.921033 13.464291 28 6 0 0.557676 8.280373 13.629493 29 6 0 0.622564 9.153156 12.534085 30 6 0 0.980678 8.665580 11.286987 31 6 0 0.188209 8.776320 14.918942 32 1 0 4.962243 8.086603 0.483650 33 1 0 4.574567 5.079712 3.334966 34 1 0 1.295446 6.306358 3.159609 35 1 0 -0.023162 10.010614 1.482528 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578056 4.605298 10.009650 38 1 0 1.460644 5.391822 12.104701 39 1 0 0.812979 6.251912 14.317341 40 1 0 0.390619 10.204674 12.668834 41 1 0 1.034863 9.330062 10.431271 42 1 0 4.729542 8.509727 5.044910 43 1 0 5.000982 6.799673 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024287 5.449541 4.138074 4.679068 7 N 6.491397 5.100489 3.470615 3.998482 4.632646 8 N 5.317809 5.237393 3.644847 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586174 11.713422 11.598237 11 C 7.237123 4.943597 4.665109 4.555450 5.105846 12 C 5.580278 5.179620 4.879061 2.998793 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853061 19 C 6.759377 3.604392 2.376366 4.855657 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524884 6.629816 4.442439 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846888 25 C 3.993159 9.902539 7.084263 6.353099 6.278001 26 C 4.687197 11.030525 8.429303 7.306326 7.219093 27 C 6.065418 12.208960 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105413 8.394263 8.303379 30 C 5.003751 10.120482 6.907151 7.009426 6.932585 31 C 8.190933 13.688708 10.543686 10.554300 10.444384 32 H 8.269703 5.156695 5.204177 5.567089 6.051173 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417098 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220277 5.094002 38 H 4.398594 11.097882 8.805080 7.151994 7.071877 39 H 6.757446 13.097922 10.465310 9.435296 9.331053 40 H 7.149426 11.715825 8.245321 9.025123 8.935047 41 H 4.950278 9.396656 5.974859 6.570534 6.508309 42 H 4.901823 6.196344 2.366402 3.300646 4.063062 43 H 3.913202 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544105 14.298457 13.535386 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140807 2.837847 4.670259 12.080823 16 C 4.034568 3.626497 3.383943 5.632834 12.978982 17 C 4.610841 4.169324 4.327231 6.712184 13.826954 18 C 5.335295 4.362099 4.820891 6.961697 13.814758 19 C 5.412009 3.913241 4.400700 6.210330 12.999963 20 C 4.899346 3.272983 3.448521 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838783 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277930 10.434705 9.440930 3.712326 4.831187 27 C 12.596236 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840685 10.125597 4.214260 3.511493 30 C 10.768599 9.523152 8.776187 2.830230 4.833904 31 C 14.398980 13.189935 12.404236 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201355 35 H 6.133678 5.251467 5.824784 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713806 37 H 9.218661 8.870244 7.696733 3.344740 7.698454 38 H 11.127164 10.485722 9.398092 4.066488 5.633199 39 H 13.402274 12.556032 11.561415 5.818868 3.484595 40 H 12.634964 11.193344 10.588999 4.856647 3.491354 41 H 10.162365 8.782742 8.145454 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738769 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328737 9.050332 7.007735 6.153478 7.062418 26 C 11.441280 10.018509 8.097810 7.286559 8.287245 27 C 12.703045 11.343871 9.339619 8.545738 9.479460 28 C 12.959990 11.785374 9.625552 8.829254 9.615487 29 C 11.995006 10.981006 8.733578 7.926248 8.588409 30 C 10.654056 9.608269 7.394733 6.553237 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557268 5.689066 6.847421 38 H 11.415871 9.845807 8.110181 7.328411 8.435422 39 H 13.575853 12.131046 10.206430 9.435258 10.422349 40 H 12.383784 11.525601 9.208675 8.423842 8.950408 41 H 9.942334 9.061687 6.785474 5.939903 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509100 7.736554 8.337998 7.848752 6.698769 24 C 6.612692 7.740262 8.114283 7.460818 6.338333 25 C 7.918071 8.963329 9.218842 8.503292 7.447994 26 C 9.070628 10.160492 10.505105 9.842207 8.768886 27 C 10.293117 11.323649 11.579135 10.873452 9.851290 28 C 10.502776 11.427554 11.517001 10.733066 9.795339 29 C 9.532314 10.384465 10.362718 9.524617 8.637412 30 C 8.201822 9.107610 9.154040 8.336017 7.386555 31 C 11.862274 12.741437 12.770133 11.966728 11.077668 32 H 4.597015 4.653195 4.852113 4.853542 4.740924 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368901 8.601697 9.281315 8.861147 7.728433 38 H 9.134989 10.296075 10.773645 10.186379 9.068256 39 H 11.194573 12.254178 12.567269 11.893916 10.855602 40 H 9.929288 10.678607 10.518702 9.629451 8.837175 41 H 7.500181 8.329222 8.265387 7.391334 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469651 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695429 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636605 6.310904 6.641690 8.012567 35 H 6.067218 7.165129 9.292810 9.036994 10.083744 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722701 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081437 5.890117 7.081462 43 H 2.828948 3.538338 5.256499 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663954 13.865459 12.852367 11.528234 33 H 9.589482 10.945752 11.504648 10.809027 9.434465 34 H 9.054412 10.332279 10.679864 9.820276 8.468724 35 H 11.375058 12.404996 12.283316 11.103563 9.947072 36 H 6.241206 7.311720 7.303597 6.217305 4.921498 37 H 2.892100 4.220927 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245915 9.402224 9.547363 8.565572 7.282981 43 H 7.731381 8.995350 9.398644 8.628813 7.304434 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505431 0.000000 35 H 13.494643 5.436344 6.991741 4.274675 0.000000 36 H 8.619623 6.649200 5.427860 4.527121 5.885844 37 H 6.590163 10.691907 7.331817 7.063747 10.222189 38 H 4.581907 12.432693 9.311401 8.993238 11.677563 39 H 2.669250 14.558623 11.667740 11.168290 13.399978 40 H 2.672855 13.185775 11.440793 10.317021 11.195638 41 H 4.600288 10.766878 8.997362 7.879578 9.036734 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589296 2.240903 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547359 6.311439 4.962533 4.303520 0.000000 41 H 4.118545 4.774538 4.300161 4.962437 2.487305 42 H 2.700719 7.058688 8.381389 10.315773 8.934389 43 H 3.403370 6.086132 7.641360 9.793956 9.193227 41 42 43 41 H 0.000000 42 H 6.583045 0.000000 43 H 6.829263 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159650050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709987409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000011 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2282 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1760 1273. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 0.000000015 0.000000074 2 9 -0.000000497 -0.000000453 0.000000193 3 9 -0.000000692 0.000000204 -0.000000053 4 8 0.000000184 0.000000130 -0.000000053 5 1 0.000000199 -0.000000083 0.000000033 6 7 -0.000000215 0.000000566 -0.000000246 7 7 -0.000000531 0.000000553 -0.000000238 8 7 -0.000000245 0.000000528 -0.000000226 9 7 0.000000129 -0.000000003 0.000000108 10 7 0.000000515 -0.000000490 0.000000231 11 6 -0.000000509 0.000000546 -0.000000260 12 6 -0.000000059 0.000000530 -0.000000254 13 6 -0.000000183 0.000000462 -0.000000209 14 6 -0.000000092 0.000000169 -0.000000121 15 6 -0.000000363 -0.000000027 0.000000013 16 6 -0.000000286 -0.000000167 0.000000105 17 6 -0.000000539 -0.000000305 0.000000147 18 6 -0.000000839 -0.000000281 0.000000138 19 6 -0.000000873 -0.000000114 0.000000078 20 6 -0.000000672 -0.000000024 -0.000000004 21 6 -0.000000065 0.000000096 -0.000000089 22 6 0.000000170 -0.000000080 -0.000000043 23 6 0.000000662 -0.000000077 0.000000016 24 6 0.000000418 -0.000000231 0.000000078 25 6 0.000000452 -0.000000220 0.000000094 26 6 0.000000730 -0.000000205 0.000000067 27 6 0.000000747 -0.000000282 0.000000100 28 6 0.000000480 -0.000000354 0.000000175 29 6 0.000000200 -0.000000332 0.000000178 30 6 0.000000195 -0.000000278 0.000000114 31 6 0.000000517 -0.000000448 0.000000132 32 1 -0.000000700 0.000000594 -0.000000256 33 1 0.000000181 0.000000506 -0.000000230 34 1 -0.000000090 -0.000000161 0.000000074 35 1 -0.000001006 -0.000000430 0.000000208 36 1 -0.000000293 0.000000118 -0.000000026 37 1 0.000000914 -0.000000065 0.000000000 38 1 0.000000923 -0.000000129 0.000000062 39 1 0.000000961 -0.000000293 0.000000113 40 1 0.000000002 -0.000000375 0.000000173 41 1 -0.000000026 -0.000000227 0.000000099 42 1 -0.000000360 0.000000537 -0.000000234 43 1 0.000000034 0.000000581 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000016 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 113 DE= -1.82D-12 DEPred=-3.41D-12 R= 5.33D-01 Trust test= 5.33D-01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00232 0.00537 0.00623 0.00867 Eigenvalues --- 0.01146 0.01394 0.01525 0.01592 0.01795 Eigenvalues --- 0.01830 0.01889 0.01992 0.02030 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02185 0.02196 0.02202 0.02216 Eigenvalues --- 0.02286 0.02321 0.02362 0.02448 0.02482 Eigenvalues --- 0.02499 0.03507 0.04627 0.05310 0.05538 Eigenvalues --- 0.05767 0.06253 0.06381 0.07270 0.07543 Eigenvalues --- 0.08161 0.08306 0.09365 0.12650 0.14083 Eigenvalues --- 0.15117 0.15571 0.15876 0.15908 0.15978 Eigenvalues --- 0.15997 0.16008 0.16029 0.16039 0.16143 Eigenvalues --- 0.16550 0.16675 0.19620 0.21526 0.22035 Eigenvalues --- 0.22966 0.23217 0.23287 0.23637 0.23694 Eigenvalues --- 0.24019 0.24540 0.24882 0.24939 0.24940 Eigenvalues --- 0.25171 0.25307 0.25884 0.26076 0.26201 Eigenvalues --- 0.27870 0.31799 0.33167 0.33936 0.34400 Eigenvalues --- 0.34576 0.34929 0.35098 0.35273 0.35300 Eigenvalues --- 0.35317 0.35415 0.35478 0.35537 0.35870 Eigenvalues --- 0.36054 0.36117 0.36734 0.37428 0.40183 Eigenvalues --- 0.41010 0.41235 0.41866 0.42284 0.42549 Eigenvalues --- 0.43299 0.44032 0.44999 0.45371 0.45675 Eigenvalues --- 0.45825 0.46182 0.46655 0.47139 0.48734 Eigenvalues --- 0.48831 0.51285 0.52058 0.52321 0.53131 Eigenvalues --- 0.53987 0.54248 0.54679 0.56022 0.57471 Eigenvalues --- 0.60399 0.67483 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.63068795D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16574478D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 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-0.00002 -0.00002 0.19362 D82 -2.94984 -0.00000 0.00000 -0.00002 -0.00002 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 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 0.000015 0.000004 NO Predicted change in Energy=-8.485802D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083849 7.408579 1.301458 3 9 0 3.023835 10.139020 4.855565 4 8 0 2.705931 5.902438 5.080489 5 1 0 1.753011 5.744102 5.047657 6 7 0 4.790330 6.209170 1.518909 7 7 0 4.790069 8.214301 2.570606 8 7 0 4.681795 7.206349 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112506 9.178045 15.967687 11 6 0 4.855791 7.563848 1.423996 12 6 0 4.670879 6.022920 2.818361 13 6 0 4.425367 7.483157 4.851299 14 6 0 2.925408 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313788 7.389143 3.191952 17 6 0 0.638644 8.094479 2.203742 18 6 0 0.638872 9.495151 2.177029 19 6 0 1.427174 10.145326 3.095522 20 6 0 2.153021 9.479379 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210271 7.097096 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215223 6.443638 12.212620 27 6 0 0.857583 6.921029 13.464286 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622589 9.153162 12.534088 30 6 0 0.980702 8.665584 11.286991 31 6 0 0.188209 8.776323 14.918940 32 1 0 4.962237 8.086610 0.483647 33 1 0 4.574578 5.079718 3.334965 34 1 0 1.295450 6.306351 3.159613 35 1 0 -0.023176 10.010602 1.482534 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578059 4.605297 10.009648 38 1 0 1.460595 5.391813 12.104692 39 1 0 0.812933 6.251905 14.317332 40 1 0 0.390664 10.204683 12.668840 41 1 0 1.034907 9.330069 10.431278 42 1 0 4.729541 8.509735 5.044907 43 1 0 5.000988 6.799682 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165622 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825983 5.024290 5.449541 4.138074 4.679066 7 N 6.491399 5.100491 3.470615 3.998482 4.632644 8 N 5.317812 5.237395 3.644847 2.866386 3.636323 9 N 2.607648 7.746682 4.761307 4.199634 4.222803 10 N 9.350054 14.772613 11.586171 11.713422 11.598240 11 C 7.237125 4.943599 4.665108 4.555450 5.105844 12 C 5.580281 5.179622 4.879061 2.998793 3.682588 13 C 4.263133 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097572 2.351114 3.640562 2.777575 2.518475 17 C 6.407881 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375444 3.643785 5.060672 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883501 2.397035 2.669618 22 C 1.781323 6.744139 4.200557 2.863966 2.956005 23 C 1.696514 8.524876 6.629816 4.442439 4.359704 24 C 2.562703 8.665298 6.088162 4.896626 4.846889 25 C 3.993160 9.902533 7.084262 6.353100 6.278002 26 C 4.687197 11.030510 8.429306 7.306327 7.219091 27 C 6.065418 12.208947 9.442362 8.645344 8.545560 28 C 6.766602 12.375459 9.301521 9.129897 9.028255 29 C 6.313871 11.389232 8.105407 8.394263 8.303384 30 C 5.003752 10.120484 6.907145 7.009426 6.932590 31 C 8.190934 13.688702 10.543683 10.554301 10.444386 32 H 8.269704 5.156698 5.204176 5.567089 6.051170 33 H 5.038792 5.591037 5.505776 2.686181 3.366892 34 H 4.796662 2.563223 4.533533 2.417099 2.022424 35 H 8.148642 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217522 3.379474 3.629881 37 H 2.431806 9.298006 7.699152 5.220276 5.094001 38 H 4.398594 11.097861 8.805087 7.151995 7.071871 39 H 6.757446 13.097904 10.465313 9.435297 9.331049 40 H 7.149427 11.715833 8.245312 9.025123 8.935055 41 H 4.950278 9.396667 5.974849 6.570534 6.508318 42 H 4.901827 6.196345 2.366401 3.300646 4.063061 43 H 3.913209 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685479 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670257 12.080820 16 C 4.034570 3.626498 3.383944 5.632831 12.978978 17 C 4.610844 4.169325 4.327232 6.712180 13.826949 18 C 5.335297 4.362100 4.820892 6.961692 13.814751 19 C 5.412010 3.913242 4.400701 6.210327 12.999956 20 C 4.899346 3.272983 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476240 7.957150 6.838787 2.308627 7.765170 24 C 8.852590 7.979646 7.010183 1.343711 6.858038 25 C 10.272618 9.277848 8.369647 2.435455 5.388488 26 C 11.277936 10.434712 9.440938 3.712327 4.831186 27 C 12.596241 11.653723 10.710041 4.854143 3.507450 28 C 12.995055 11.841304 11.022353 5.056574 2.592704 29 C 12.139659 10.840679 10.125592 4.214258 3.511493 30 C 10.768596 9.523146 8.776182 2.830227 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862064 4.024868 3.517127 5.827882 13.201353 35 H 6.133681 5.251469 5.824786 7.895455 14.509335 36 H 6.190329 4.678730 4.164560 2.552755 9.713804 37 H 9.218663 8.870247 7.696736 3.344740 7.698458 38 H 11.127175 10.485735 9.398107 4.066492 5.633198 39 H 13.402281 12.556041 11.561425 5.818870 3.484595 40 H 12.634957 11.193334 10.588989 4.856644 3.491354 41 H 10.162358 8.782730 8.145443 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627145 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660745 3.838275 2.404175 18 C 4.698872 5.359550 5.053453 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391771 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218522 5.641429 4.738769 5.883232 24 C 8.974042 7.624610 5.689304 4.788991 5.792463 25 C 10.328738 9.050335 7.007737 6.153478 7.062415 26 C 11.441286 10.018516 8.097820 7.286561 8.287242 27 C 12.703050 11.343877 9.339627 8.545740 9.479456 28 C 12.959989 11.785375 9.625553 8.829253 9.615484 29 C 11.995002 10.981002 8.733573 7.926246 8.588407 30 C 10.654051 9.608266 7.394727 6.553235 7.256774 31 C 14.330734 13.194680 10.999236 10.223307 10.967822 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155682 3.404454 3.747407 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681882 37 H 9.654532 7.955489 6.557272 5.689066 6.847418 38 H 11.415883 9.845820 8.110199 7.328416 8.435418 39 H 13.575861 12.131055 10.206441 9.435260 10.422344 40 H 12.383775 11.525594 9.208664 8.423838 8.950407 41 H 9.942325 9.061679 6.785461 5.939899 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542732 5.742092 6.165851 5.524375 4.314031 23 C 6.509095 7.736548 8.337991 7.848748 6.698766 24 C 6.612688 7.740257 8.114277 7.460814 6.338330 25 C 7.918067 8.963323 9.218835 8.503287 7.447991 26 C 9.070620 10.160481 10.505094 9.842200 8.768883 27 C 10.293109 11.323638 11.579123 10.873444 9.851287 28 C 10.502772 11.427548 11.516994 10.733060 9.795335 29 C 9.532314 10.384465 10.362716 9.524614 8.637408 30 C 8.201823 9.107611 9.154039 8.336014 7.386552 31 C 11.862270 12.741432 12.770126 11.966722 11.077664 32 H 4.597016 4.653197 4.852115 4.853543 4.740924 33 H 3.998331 5.085276 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368895 8.601690 9.281308 8.861142 7.728430 38 H 9.134978 10.296059 10.773630 10.186371 9.068254 39 H 11.194562 12.254163 12.567254 11.893907 10.855598 40 H 9.929291 10.678611 10.518704 9.629449 8.837171 41 H 7.500187 8.329229 8.265392 7.391335 6.490447 42 H 4.044322 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826878 9.942859 11.273786 33 H 4.648790 5.306280 6.699943 7.282981 8.733578 34 H 3.892986 4.636602 6.310899 6.641687 8.012564 35 H 6.067217 7.165125 9.292803 9.036987 10.083736 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880051 6.081441 5.890121 7.081465 43 H 2.828948 3.538342 5.256506 5.446304 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865458 12.852362 11.528229 33 H 9.589490 10.945758 11.504650 10.809025 9.434463 34 H 9.054404 10.332272 10.679861 9.820278 8.468726 35 H 11.375044 12.404982 12.283308 11.103561 9.947071 36 H 6.241209 7.311722 7.303595 6.217301 4.921493 37 H 2.892099 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245926 9.402233 9.547363 8.565564 7.282973 43 H 7.731395 8.995362 9.398647 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066836 4.876007 3.505433 0.000000 35 H 13.494634 5.436347 6.991743 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590166 10.691908 7.331821 7.063741 10.222180 38 H 4.581906 12.432704 9.311413 8.993226 11.677545 39 H 2.669250 14.558629 11.667749 11.168280 13.399960 40 H 2.672855 13.185766 11.440788 10.317026 11.195641 41 H 4.600288 10.766869 8.997356 7.879585 9.036741 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589302 2.240896 0.000000 39 H 8.311509 4.674706 2.460690 0.000000 40 H 6.547352 6.311444 4.962533 4.303520 0.000000 41 H 4.118536 4.774542 4.300161 4.962437 2.487304 42 H 2.700717 7.058692 8.381409 10.315787 8.934375 43 H 3.403369 6.086138 7.641383 9.793973 9.193215 41 42 43 41 H 0.000000 42 H 6.583028 0.000000 43 H 6.829248 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160030548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710368051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000019 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2466 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3362 2664. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 0.000000012 -0.000000012 2 9 -0.000000493 -0.000000454 0.000000200 3 9 -0.000000746 0.000000156 -0.000000094 4 8 0.000000182 0.000000092 -0.000000071 5 1 0.000000206 -0.000000055 0.000000039 6 7 -0.000000219 0.000000570 -0.000000212 7 7 -0.000000524 0.000000617 -0.000000258 8 7 -0.000000246 0.000000502 -0.000000205 9 7 0.000000150 -0.000000162 0.000000072 10 7 0.000000504 -0.000000481 0.000000255 11 6 -0.000000509 0.000000526 -0.000000263 12 6 -0.000000065 0.000000491 -0.000000289 13 6 -0.000000151 0.000000489 -0.000000198 14 6 -0.000000148 0.000000070 -0.000000031 15 6 -0.000000279 0.000000020 0.000000086 16 6 -0.000000337 -0.000000228 0.000000036 17 6 -0.000000590 -0.000000315 0.000000094 18 6 -0.000000860 -0.000000346 0.000000109 19 6 -0.000000847 0.000000006 0.000000120 20 6 -0.000000583 0.000000042 0.000000046 21 6 -0.000000104 0.000000089 0.000000058 22 6 0.000000191 0.000000029 -0.000000020 23 6 0.000000664 -0.000000030 0.000000020 24 6 0.000000428 -0.000000057 0.000000003 25 6 0.000000451 -0.000000165 0.000000051 26 6 0.000000742 -0.000000194 0.000000047 27 6 0.000000745 -0.000000259 0.000000143 28 6 0.000000468 -0.000000310 0.000000178 29 6 0.000000203 -0.000000370 0.000000135 30 6 0.000000176 -0.000000286 0.000000141 31 6 0.000000542 -0.000000478 0.000000072 32 1 -0.000000700 0.000000600 -0.000000256 33 1 0.000000178 0.000000510 -0.000000233 34 1 -0.000000083 -0.000000190 0.000000080 35 1 -0.000001012 -0.000000412 0.000000186 36 1 -0.000000299 0.000000079 -0.000000048 37 1 0.000000900 -0.000000117 0.000000037 38 1 0.000000947 -0.000000155 0.000000066 39 1 0.000000976 -0.000000299 0.000000120 40 1 -0.000000006 -0.000000409 0.000000167 41 1 -0.000000043 -0.000000264 0.000000137 42 1 -0.000000364 0.000000549 -0.000000238 43 1 0.000000020 0.000000585 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001012 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000030 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 114 Trust test= 0.00D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00061 0.00244 0.00538 0.00620 0.00884 Eigenvalues --- 0.01145 0.01394 0.01525 0.01592 0.01795 Eigenvalues --- 0.01827 0.01883 0.02000 0.02034 0.02062 Eigenvalues --- 0.02066 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02185 0.02196 0.02202 0.02220 Eigenvalues --- 0.02282 0.02321 0.02359 0.02450 0.02483 Eigenvalues --- 0.02498 0.03511 0.04622 0.05308 0.05540 Eigenvalues --- 0.05791 0.06286 0.06345 0.07304 0.07527 Eigenvalues --- 0.08161 0.08310 0.09364 0.12655 0.14070 Eigenvalues --- 0.15143 0.15569 0.15879 0.15912 0.15979 Eigenvalues --- 0.15998 0.16009 0.16029 0.16040 0.16145 Eigenvalues --- 0.16563 0.16697 0.19609 0.21585 0.22042 Eigenvalues --- 0.22974 0.23243 0.23294 0.23639 0.23695 Eigenvalues --- 0.24020 0.24558 0.24886 0.24937 0.24944 Eigenvalues --- 0.25165 0.25335 0.25884 0.26088 0.26212 Eigenvalues --- 0.27886 0.31828 0.33152 0.33948 0.34401 Eigenvalues --- 0.34581 0.34926 0.35110 0.35274 0.35306 Eigenvalues --- 0.35318 0.35421 0.35481 0.35540 0.35862 Eigenvalues --- 0.36055 0.36114 0.36753 0.37465 0.40219 Eigenvalues --- 0.40980 0.41251 0.41859 0.42291 0.42546 Eigenvalues --- 0.43313 0.44029 0.45011 0.45376 0.45704 Eigenvalues --- 0.45830 0.46195 0.46658 0.47150 0.48661 Eigenvalues --- 0.48833 0.51320 0.52022 0.52323 0.53146 Eigenvalues --- 0.54062 0.54283 0.54652 0.56026 0.57391 Eigenvalues --- 0.60409 0.67477 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.20381645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17353 0.82647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 -0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 -0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 -0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 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1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 -0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.696853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083846 7.408589 1.301452 3 9 0 3.023840 10.139020 4.855566 4 8 0 2.705922 5.902439 5.080488 5 1 0 1.753002 5.744105 5.047657 6 7 0 4.790328 6.209165 1.518911 7 7 0 4.790072 8.214295 2.570608 8 7 0 4.681793 7.206343 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178041 15.967688 11 6 0 4.855793 7.563842 1.423998 12 6 0 4.670874 6.022914 2.818363 13 6 0 4.425364 7.483152 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313788 7.389148 3.191949 17 6 0 0.638649 8.094487 2.203737 18 6 0 0.638881 9.495159 2.177025 19 6 0 1.427183 10.145331 3.095519 20 6 0 2.153026 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215245 6.443642 12.212625 27 6 0 0.857605 6.921032 13.464291 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622569 9.153157 12.534086 30 6 0 0.980682 8.665580 11.286988 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962243 8.086603 0.483650 33 1 0 4.574569 5.079713 3.334967 34 1 0 1.295447 6.306357 3.159609 35 1 0 -0.023164 10.010612 1.482527 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460635 5.391821 12.104699 39 1 0 0.812972 6.251911 14.317339 40 1 0 0.390628 10.204675 12.668835 41 1 0 1.034871 9.330063 10.431272 42 1 0 4.729541 8.509729 5.044909 43 1 0 5.000982 6.799675 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772619 11.586174 11.713422 11.598238 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879062 2.998793 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524883 6.629816 4.442439 4.359705 24 C 2.562703 8.665304 6.088162 4.896625 4.846888 25 C 3.993159 9.902539 7.084263 6.353099 6.278001 26 C 4.687197 11.030524 8.429303 7.306326 7.219092 27 C 6.065418 12.208959 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301523 9.129897 9.028253 29 C 6.313870 11.389232 8.105412 8.394263 8.303380 30 C 5.003751 10.120483 6.907150 7.009426 6.932586 31 C 8.190933 13.688709 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204178 5.567089 6.051173 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217522 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398594 11.097879 8.805081 7.151994 7.071876 39 H 6.757446 13.097920 10.465310 9.435296 9.331052 40 H 7.149426 11.715828 8.245320 9.025123 8.935049 41 H 4.950278 9.396659 5.974857 6.570534 6.508311 42 H 4.901824 6.196344 2.366402 3.300646 4.063062 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626497 3.383943 5.632834 12.978982 17 C 4.610842 4.169324 4.327231 6.712184 13.826955 18 C 5.335296 4.362099 4.820891 6.961697 13.814758 19 C 5.412009 3.913242 4.400701 6.210330 12.999963 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277930 10.434706 9.440931 3.712326 4.831186 27 C 12.596236 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139661 10.840684 10.125596 4.214259 3.511493 30 C 10.768598 9.523151 8.776186 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201356 35 H 6.133679 5.251468 5.824785 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698455 38 H 11.127166 10.485724 9.398094 4.066489 5.633198 39 H 13.402274 12.556034 11.561416 5.818868 3.484594 40 H 12.634962 11.193343 10.588997 4.856647 3.491354 41 H 10.162364 8.782740 8.145452 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242778 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641426 4.738769 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328737 9.050332 7.007735 6.153478 7.062418 26 C 11.441281 10.018510 8.097811 7.286559 8.287245 27 C 12.703045 11.343871 9.339620 8.545739 9.479460 28 C 12.959989 11.785374 9.625551 8.829253 9.615487 29 C 11.995006 10.981005 8.733577 7.926248 8.588409 30 C 10.654055 9.608268 7.394732 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847421 38 H 11.415873 9.845809 8.110184 7.328411 8.435421 39 H 13.575854 12.131047 10.206431 9.435258 10.422349 40 H 12.383782 11.525599 9.208672 8.423841 8.950408 41 H 9.942332 9.061685 6.785471 5.939903 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509099 7.736554 8.337997 7.848752 6.698769 24 C 6.612692 7.740262 8.114283 7.460818 6.338333 25 C 7.918071 8.963329 9.218842 8.503292 7.447994 26 C 9.070627 10.160491 10.505104 9.842206 8.768886 27 C 10.293116 11.323648 11.579134 10.873451 9.851290 28 C 10.502776 11.427554 11.517001 10.733066 9.795338 29 C 9.532315 10.384466 10.362719 9.524618 8.637412 30 C 8.201823 9.107611 9.154041 8.336017 7.386555 31 C 11.862274 12.741437 12.770133 11.966728 11.077668 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368900 8.601697 9.281314 8.861146 7.728433 38 H 9.134987 10.296073 10.773643 10.186378 9.068256 39 H 11.194572 12.254176 12.567267 11.893915 10.855602 40 H 9.929289 10.678609 10.518704 9.629452 8.837175 41 H 7.500183 8.329224 8.265390 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699939 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165129 9.292810 9.036994 10.083744 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199339 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081463 43 H 2.828947 3.538339 5.256499 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663954 13.865458 12.852366 11.528233 33 H 9.589483 10.945752 11.504648 10.809026 9.434464 34 H 9.054411 10.332279 10.679864 9.820277 8.468725 35 H 11.375057 12.404995 12.283317 11.103564 9.947073 36 H 6.241206 7.311721 7.303596 6.217304 4.921497 37 H 2.892100 4.220927 5.258385 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245917 9.402225 9.547363 8.565570 7.282979 43 H 7.731383 8.995351 9.398644 8.628811 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066839 4.876006 3.505432 0.000000 35 H 13.494643 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691907 7.331817 7.063746 10.222188 38 H 4.581907 12.432695 9.311402 8.993236 11.677561 39 H 2.669250 14.558624 11.667741 11.168289 13.399976 40 H 2.672855 13.185774 11.440791 10.317023 11.195640 41 H 4.600288 10.766877 8.997360 7.879580 9.036737 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240901 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381392 10.315775 8.934386 43 H 3.403370 6.086132 7.641363 9.793958 9.193224 41 42 43 41 H 0.000000 42 H 6.583042 0.000000 43 H 6.829260 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159438049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709775449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000016 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2682 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2471 2410. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 0.000000007 0.000000017 2 9 -0.000000479 -0.000000437 0.000000216 3 9 -0.000000690 0.000000201 -0.000000052 4 8 0.000000179 0.000000120 -0.000000056 5 1 0.000000195 -0.000000082 0.000000031 6 7 -0.000000222 0.000000564 -0.000000245 7 7 -0.000000533 0.000000552 -0.000000242 8 7 -0.000000246 0.000000528 -0.000000233 9 7 0.000000153 -0.000000036 0.000000021 10 7 0.000000520 -0.000000498 0.000000210 11 6 -0.000000503 0.000000561 -0.000000254 12 6 -0.000000056 0.000000524 -0.000000241 13 6 -0.000000175 0.000000467 -0.000000212 14 6 -0.000000091 0.000000172 -0.000000089 15 6 -0.000000368 -0.000000052 0.000000010 16 6 -0.000000307 -0.000000143 0.000000072 17 6 -0.000000528 -0.000000296 0.000000158 18 6 -0.000000839 -0.000000326 0.000000141 19 6 -0.000000895 -0.000000096 0.000000052 20 6 -0.000000665 -0.000000025 0.000000010 21 6 -0.000000083 0.000000088 -0.000000044 22 6 0.000000167 -0.000000014 0.000000002 23 6 0.000000668 -0.000000086 0.000000011 24 6 0.000000427 -0.000000154 0.000000030 25 6 0.000000451 -0.000000204 0.000000087 26 6 0.000000722 -0.000000214 0.000000108 27 6 0.000000741 -0.000000264 0.000000117 28 6 0.000000481 -0.000000360 0.000000176 29 6 0.000000202 -0.000000342 0.000000178 30 6 0.000000185 -0.000000235 0.000000113 31 6 0.000000512 -0.000000439 0.000000156 32 1 -0.000000700 0.000000595 -0.000000259 33 1 0.000000181 0.000000502 -0.000000231 34 1 -0.000000086 -0.000000160 0.000000078 35 1 -0.000000998 -0.000000429 0.000000217 36 1 -0.000000295 0.000000094 -0.000000033 37 1 0.000000899 -0.000000123 0.000000042 38 1 0.000000930 -0.000000157 0.000000055 39 1 0.000000961 -0.000000296 0.000000110 40 1 0.000000005 -0.000000383 0.000000168 41 1 -0.000000025 -0.000000240 0.000000107 42 1 -0.000000360 0.000000533 -0.000000235 43 1 0.000000030 0.000000584 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000998 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 115 DE= -1.14D-11 DEPred=-5.70D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00228 0.00529 0.00605 0.00866 Eigenvalues --- 0.01148 0.01394 0.01516 0.01591 0.01795 Eigenvalues --- 0.01827 0.01887 0.01991 0.02028 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02148 0.02168 Eigenvalues --- 0.02169 0.02179 0.02196 0.02202 0.02216 Eigenvalues --- 0.02265 0.02320 0.02362 0.02449 0.02483 Eigenvalues --- 0.02498 0.03500 0.04623 0.05311 0.05532 Eigenvalues --- 0.05750 0.06272 0.06297 0.07287 0.07537 Eigenvalues --- 0.08161 0.08311 0.09363 0.12645 0.14039 Eigenvalues --- 0.15080 0.15561 0.15856 0.15904 0.15979 Eigenvalues --- 0.15997 0.16009 0.16028 0.16038 0.16139 Eigenvalues --- 0.16551 0.16637 0.19573 0.21573 0.22042 Eigenvalues --- 0.22965 0.23219 0.23290 0.23623 0.23693 Eigenvalues --- 0.24020 0.24551 0.24883 0.24933 0.24945 Eigenvalues --- 0.25169 0.25325 0.25882 0.26073 0.26211 Eigenvalues --- 0.27874 0.31842 0.33164 0.33930 0.34400 Eigenvalues --- 0.34582 0.34929 0.35096 0.35273 0.35302 Eigenvalues --- 0.35317 0.35414 0.35483 0.35537 0.35852 Eigenvalues --- 0.36053 0.36119 0.36754 0.37394 0.40150 Eigenvalues --- 0.40947 0.41241 0.41842 0.42280 0.42551 Eigenvalues --- 0.43328 0.44012 0.45010 0.45370 0.45735 Eigenvalues --- 0.45825 0.46183 0.46651 0.47131 0.48644 Eigenvalues --- 0.48838 0.51323 0.52052 0.52327 0.53148 Eigenvalues --- 0.53986 0.54307 0.54682 0.56025 0.57422 Eigenvalues --- 0.60403 0.67386 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.74457858D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.12796758D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 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-0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10057 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 0.00000 -0.00002 -0.00002 -2.96714 D80 0.17258 -0.00000 0.00000 -0.00002 -0.00002 0.17256 D81 0.19364 -0.00000 0.00000 -0.00002 -0.00002 0.19362 D82 -2.94985 -0.00000 0.00000 -0.00002 -0.00002 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 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 0.000014 0.000004 NO Predicted change in Energy=-7.797889D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083850 7.408577 1.301459 3 9 0 3.023835 10.139020 4.855564 4 8 0 2.705932 5.902438 5.080489 5 1 0 1.753012 5.744101 5.047657 6 7 0 4.790331 6.209171 1.518909 7 7 0 4.790069 8.214301 2.570605 8 7 0 4.681795 7.206349 3.464336 9 7 0 1.891365 7.702490 8.786325 10 7 0 -0.112506 9.178045 15.967686 11 6 0 4.855790 7.563849 1.423995 12 6 0 4.670880 6.022920 2.818361 13 6 0 4.425368 7.483158 4.851298 14 6 0 2.925408 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135561 16 6 0 1.313788 7.389142 3.191953 17 6 0 0.638644 8.094478 2.203743 18 6 0 0.638871 9.495150 2.177030 19 6 0 1.427173 10.145326 3.095523 20 6 0 2.153021 9.479379 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210272 7.097096 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771881 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215220 6.443638 12.212620 27 6 0 0.857580 6.921029 13.464285 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622591 9.153162 12.534088 30 6 0 0.980704 8.665584 11.286991 31 6 0 0.188209 8.776323 14.918940 32 1 0 4.962236 8.086610 0.483647 33 1 0 4.574580 5.079718 3.334965 34 1 0 1.295450 6.306351 3.159613 35 1 0 -0.023178 10.010601 1.482535 36 1 0 2.585220 8.898027 6.640208 37 1 0 1.578059 4.605297 10.009648 38 1 0 1.460590 5.391812 12.104691 39 1 0 0.812928 6.251905 14.317330 40 1 0 0.390669 10.204684 12.668841 41 1 0 1.034911 9.330070 10.431278 42 1 0 4.729541 8.509736 5.044907 43 1 0 5.000989 6.799683 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165621 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825983 5.024291 5.449541 4.138074 4.679066 7 N 6.491399 5.100491 3.470615 3.998481 4.632644 8 N 5.317812 5.237395 3.644847 2.866386 3.636323 9 N 2.607648 7.746681 4.761307 4.199634 4.222803 10 N 9.350054 14.772611 11.586171 11.713422 11.598239 11 C 7.237125 4.943599 4.665109 4.555450 5.105844 12 C 5.580282 5.179623 4.879061 2.998793 3.682588 13 C 4.263133 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407880 1.344088 4.111137 4.165860 3.854081 18 C 7.147739 2.375444 3.643785 5.060671 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861859 2.883501 2.397035 2.669618 22 C 1.781323 6.744138 4.200557 2.863966 2.956005 23 C 1.696514 8.524874 6.629816 4.442439 4.359704 24 C 2.562703 8.665297 6.088162 4.896626 4.846888 25 C 3.993160 9.902531 7.084262 6.353100 6.278002 26 C 4.687197 11.030508 8.429306 7.306327 7.219090 27 C 6.065418 12.208944 9.442362 8.645344 8.545559 28 C 6.766602 12.375458 9.301521 9.129897 9.028255 29 C 6.313871 11.389231 8.105406 8.394263 8.303384 30 C 5.003752 10.120484 6.907145 7.009426 6.932590 31 C 8.190934 13.688701 10.543683 10.554301 10.444386 32 H 8.269704 5.156698 5.204177 5.567089 6.051170 33 H 5.038792 5.591038 5.505776 2.686181 3.366893 34 H 4.796661 2.563223 4.533533 2.417099 2.022423 35 H 8.148641 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151799 2.217522 3.379474 3.629881 37 H 2.431806 9.298004 7.699152 5.220276 5.094000 38 H 4.398594 11.097859 8.805087 7.151995 7.071870 39 H 6.757446 13.097901 10.465314 9.435297 9.331048 40 H 7.149427 11.715833 8.245311 9.025123 8.935055 41 H 4.950279 9.396667 5.974848 6.570534 6.508319 42 H 4.901828 6.196345 2.366401 3.300646 4.063061 43 H 3.913209 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343652 13 C 3.586232 2.422630 1.437373 4.685479 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670257 12.080820 16 C 4.034570 3.626498 3.383944 5.632830 12.978977 17 C 4.610844 4.169325 4.327233 6.712179 13.826948 18 C 5.335298 4.362100 4.820892 6.961692 13.814750 19 C 5.412011 3.913242 4.400701 6.210326 12.999955 20 C 4.899346 3.272983 3.448522 5.075146 12.145058 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849861 1.338656 8.896439 23 C 8.476240 7.957150 6.838787 2.308627 7.765170 24 C 8.852590 7.979646 7.010184 1.343711 6.858038 25 C 10.272618 9.277849 8.369647 2.435455 5.388488 26 C 11.277936 10.434713 9.440939 3.712328 4.831186 27 C 12.596241 11.653724 10.710042 4.854143 3.507450 28 C 12.995055 11.841304 11.022353 5.056574 2.592703 29 C 12.139659 10.840679 10.125592 4.214257 3.511493 30 C 10.768596 9.523146 8.776182 2.830227 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862065 4.024868 3.517127 5.827881 13.201352 35 H 6.133682 5.251469 5.824786 7.895454 14.509333 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218663 8.870247 7.696737 3.344740 7.698458 38 H 11.127176 10.485737 9.398108 4.066492 5.633198 39 H 13.402282 12.556042 11.561426 5.818870 3.484594 40 H 12.634957 11.193333 10.588988 4.856644 3.491354 41 H 10.162358 8.782729 8.145442 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966586 43 H 4.011318 3.242778 2.081802 4.627146 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643652 3.527633 2.561685 1.397339 17 C 4.321331 4.574717 4.660745 3.838275 2.404175 18 C 4.698872 5.359551 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218522 5.641430 4.738769 5.883231 24 C 8.974042 7.624610 5.689305 4.788991 5.792463 25 C 10.328739 9.050335 7.007738 6.153478 7.062415 26 C 11.441287 10.018517 8.097821 7.286562 8.287241 27 C 12.703050 11.343877 9.339628 8.545740 9.479456 28 C 12.959990 11.785376 9.625553 8.829253 9.615484 29 C 11.995001 10.981002 8.733572 7.926246 8.588407 30 C 10.654051 9.608265 7.394727 6.553234 7.256774 31 C 14.330734 13.194680 10.999237 10.223307 10.967822 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155682 3.404454 3.747407 2.778408 2.175329 35 H 5.458420 6.302397 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681881 37 H 9.654532 7.955489 6.557273 5.689066 6.847417 38 H 11.415884 9.845821 8.110200 7.328416 8.435417 39 H 13.575862 12.131056 10.206443 9.435260 10.422344 40 H 12.383774 11.525593 9.208663 8.423838 8.950406 41 H 9.942324 9.061678 6.785460 5.939899 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165850 5.524375 4.314031 23 C 6.509094 7.736547 8.337990 7.848747 6.698766 24 C 6.612687 7.740256 8.114276 7.460813 6.338330 25 C 7.918066 8.963322 9.218834 8.503286 7.447991 26 C 9.070618 10.160479 10.505092 9.842199 8.768882 27 C 10.293107 11.323636 11.579121 10.873443 9.851286 28 C 10.502771 11.427547 11.516993 10.733059 9.795334 29 C 9.532314 10.384465 10.362715 9.524613 8.637408 30 C 8.201822 9.107610 9.154038 8.336014 7.386551 31 C 11.862269 12.741430 12.770124 11.966721 11.077663 32 H 4.597016 4.653197 4.852115 4.853543 4.740924 33 H 3.998332 5.085276 6.027160 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368894 8.601689 9.281306 8.861141 7.728430 38 H 9.134976 10.296057 10.773628 10.186370 9.068253 39 H 11.194561 12.254161 12.567252 11.893906 10.855598 40 H 9.929291 10.678611 10.518704 9.629449 8.837171 41 H 7.500187 8.329229 8.265393 7.391334 6.490447 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742947 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826878 9.942859 11.273787 33 H 4.648790 5.306280 6.699944 7.282981 8.733578 34 H 3.892985 4.636602 6.310898 6.641686 8.012563 35 H 6.067217 7.165124 9.292801 9.036986 10.083735 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880051 6.081442 5.890122 7.081466 43 H 2.828948 3.538342 5.256507 5.446305 6.767975 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865458 12.852361 11.528229 33 H 9.589490 10.945759 11.504651 10.809025 9.434463 34 H 9.054403 10.332271 10.679860 9.820278 8.468726 35 H 11.375042 12.404980 12.283307 11.103560 9.947071 36 H 6.241209 7.311722 7.303595 6.217300 4.921493 37 H 2.892098 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245928 9.402234 9.547364 8.565563 7.282972 43 H 7.731397 8.995364 9.398647 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066835 4.876007 3.505434 0.000000 35 H 13.494633 5.436347 6.991743 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590166 10.691908 7.331821 7.063740 10.222178 38 H 4.581906 12.432705 9.311414 8.993224 11.677542 39 H 2.669250 14.558630 11.667750 11.168278 13.399957 40 H 2.672855 13.185766 11.440787 10.317026 11.195641 41 H 4.600288 10.766868 8.997355 7.879586 9.036741 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589303 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962436 2.487304 42 H 2.700717 7.058692 8.381411 10.315789 8.934374 43 H 3.403369 6.086139 7.641386 9.793975 9.193214 41 42 43 41 H 0.000000 42 H 6.583027 0.000000 43 H 6.829247 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160215246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710552768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000018 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3175 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 0.000000022 -0.000000008 2 9 -0.000000498 -0.000000455 0.000000192 3 9 -0.000000755 0.000000151 -0.000000104 4 8 0.000000164 0.000000093 -0.000000056 5 1 0.000000219 -0.000000064 0.000000033 6 7 -0.000000213 0.000000543 -0.000000243 7 7 -0.000000530 0.000000569 -0.000000241 8 7 -0.000000238 0.000000513 -0.000000229 9 7 0.000000151 -0.000000100 0.000000054 10 7 0.000000515 -0.000000489 0.000000234 11 6 -0.000000509 0.000000568 -0.000000252 12 6 -0.000000072 0.000000521 -0.000000244 13 6 -0.000000148 0.000000477 -0.000000201 14 6 -0.000000146 0.000000131 -0.000000036 15 6 -0.000000324 0.000000037 0.000000029 16 6 -0.000000308 -0.000000188 0.000000076 17 6 -0.000000573 -0.000000321 0.000000121 18 6 -0.000000849 -0.000000321 0.000000119 19 6 -0.000000837 -0.000000059 0.000000134 20 6 -0.000000601 0.000000013 0.000000037 21 6 -0.000000093 0.000000079 0.000000015 22 6 0.000000193 0.000000014 -0.000000062 23 6 0.000000663 -0.000000065 0.000000019 24 6 0.000000418 -0.000000095 0.000000060 25 6 0.000000452 -0.000000177 0.000000062 26 6 0.000000737 -0.000000204 0.000000061 27 6 0.000000755 -0.000000292 0.000000125 28 6 0.000000484 -0.000000331 0.000000145 29 6 0.000000203 -0.000000343 0.000000122 30 6 0.000000180 -0.000000276 0.000000128 31 6 0.000000504 -0.000000439 0.000000171 32 1 -0.000000699 0.000000596 -0.000000263 33 1 0.000000180 0.000000512 -0.000000237 34 1 -0.000000085 -0.000000178 0.000000076 35 1 -0.000001013 -0.000000414 0.000000189 36 1 -0.000000295 0.000000072 -0.000000042 37 1 0.000000898 -0.000000125 0.000000045 38 1 0.000000942 -0.000000159 0.000000062 39 1 0.000000969 -0.000000303 0.000000127 40 1 -0.000000003 -0.000000391 0.000000173 41 1 -0.000000036 -0.000000251 0.000000122 42 1 -0.000000365 0.000000535 -0.000000238 43 1 0.000000022 0.000000592 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000017 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 116 Trust test= 0.00D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00250 0.00536 0.00618 0.00880 Eigenvalues --- 0.01145 0.01395 0.01523 0.01592 0.01795 Eigenvalues --- 0.01827 0.01885 0.01997 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02218 Eigenvalues --- 0.02284 0.02321 0.02360 0.02449 0.02483 Eigenvalues --- 0.02499 0.03512 0.04609 0.05313 0.05532 Eigenvalues --- 0.05733 0.06287 0.06330 0.07299 0.07521 Eigenvalues --- 0.08161 0.08309 0.09360 0.12649 0.14055 Eigenvalues --- 0.15108 0.15560 0.15867 0.15912 0.15979 Eigenvalues --- 0.15998 0.16009 0.16027 0.16040 0.16144 Eigenvalues --- 0.16561 0.16670 0.19588 0.21587 0.22039 Eigenvalues --- 0.22968 0.23223 0.23284 0.23638 0.23695 Eigenvalues --- 0.24022 0.24556 0.24885 0.24937 0.24946 Eigenvalues --- 0.25168 0.25329 0.25885 0.26076 0.26203 Eigenvalues --- 0.27887 0.31847 0.33162 0.33939 0.34404 Eigenvalues --- 0.34584 0.34925 0.35108 0.35274 0.35304 Eigenvalues --- 0.35317 0.35420 0.35482 0.35535 0.35853 Eigenvalues --- 0.36056 0.36116 0.36759 0.37402 0.40172 Eigenvalues --- 0.40985 0.41241 0.41856 0.42283 0.42548 Eigenvalues --- 0.43349 0.44041 0.45014 0.45362 0.45721 Eigenvalues --- 0.45823 0.46181 0.46646 0.47142 0.48638 Eigenvalues --- 0.48817 0.51317 0.52029 0.52321 0.53149 Eigenvalues --- 0.54049 0.54336 0.54660 0.56025 0.57377 Eigenvalues --- 0.60397 0.67432 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.29290958D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.76115244D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00006 0.00006 -2.96708 D80 0.17256 0.00000 0.00000 0.00006 0.00006 0.17262 D81 0.19362 0.00000 0.00000 0.00007 0.00007 0.19369 D82 -2.94987 0.00000 0.00000 0.00007 0.00007 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.151447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320777 7.767731 2 9 0 -0.083833 7.408615 1.301434 3 9 0 3.023851 10.139020 4.855569 4 8 0 2.705900 5.902441 5.080486 5 1 0 1.752978 5.744116 5.047655 6 7 0 4.790318 6.209150 1.518917 7 7 0 4.790079 8.214280 2.570614 8 7 0 4.681788 7.206329 3.464344 9 7 0 1.891358 7.702494 8.786326 10 7 0 -0.112505 9.178030 15.967694 11 6 0 4.855797 7.563827 1.424004 12 6 0 4.670859 6.022900 2.818368 13 6 0 4.425357 7.483140 4.851305 14 6 0 2.925393 7.294826 5.180925 15 6 0 2.069768 8.089621 4.135554 16 6 0 1.313789 7.389162 3.191940 17 6 0 0.638661 8.094506 2.203724 18 6 0 0.638906 9.495178 2.177011 19 6 0 1.427206 10.145344 3.095512 20 6 0 2.153038 9.479389 4.039605 21 6 0 2.572267 7.821420 6.510673 22 6 0 2.210259 7.097099 7.635760 23 6 0 1.754865 5.480950 9.399413 24 6 0 1.646970 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215303 6.443652 12.212636 27 6 0 0.857664 6.921039 13.464304 28 6 0 0.557679 8.280368 13.629497 29 6 0 0.622515 9.153145 12.534080 30 6 0 0.980629 8.665571 11.286981 31 6 0 0.188212 8.776312 14.918947 32 1 0 4.962254 8.086587 0.483656 33 1 0 4.574545 5.079699 3.334971 34 1 0 1.295440 6.306371 3.159600 35 1 0 -0.023128 10.010637 1.482508 36 1 0 2.585211 8.898029 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460742 5.391841 12.104717 39 1 0 0.813076 6.251925 14.317360 40 1 0 0.390531 10.204654 12.668823 41 1 0 1.034775 9.330047 10.431258 42 1 0 4.729541 8.509714 5.044915 43 1 0 5.000966 6.799658 5.480937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165642 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787435 4.492060 4.578995 0.966543 0.000000 6 N 6.825973 5.024277 5.449545 4.138073 4.679069 7 N 6.491391 5.100484 3.470621 3.998482 4.632648 8 N 5.317801 5.237389 3.644851 2.866387 3.636326 9 N 2.607649 7.746699 4.761307 4.199633 4.222801 10 N 9.350050 14.772639 11.586179 11.713420 11.598235 11 C 7.237117 4.943587 4.665114 4.555450 5.105848 12 C 5.580270 5.179613 4.879064 2.998792 3.682591 13 C 4.263120 5.739332 3.002988 2.346842 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536470 16 C 5.097586 2.351114 3.640562 2.777574 2.518481 17 C 6.407898 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604393 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861864 2.883499 2.397034 2.669615 22 C 1.781323 6.744152 4.200556 2.863965 2.956004 23 C 1.696514 8.524903 6.629815 4.442437 4.359708 24 C 2.562702 8.665322 6.088160 4.896624 4.846889 25 C 3.993159 9.902558 7.084263 6.353098 6.278001 26 C 4.687196 11.030560 8.429296 7.306323 7.219100 27 C 6.065416 12.208995 9.442355 8.645341 8.545566 28 C 6.766599 12.375485 9.301526 9.129895 9.028251 29 C 6.313868 11.389234 8.105423 8.394262 8.303371 30 C 5.003749 10.120483 6.907161 7.009425 6.932576 31 C 8.190931 13.688728 10.543690 10.554298 10.444382 32 H 8.269698 5.156685 5.204182 5.567088 6.051174 33 H 5.038778 5.591029 5.505779 2.686180 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148662 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151801 2.217521 3.379474 3.629876 37 H 2.431807 9.298035 7.699151 5.220276 5.094006 38 H 4.398593 11.097928 8.805064 7.151989 7.071889 39 H 6.757445 13.097966 10.465301 9.435294 9.331062 40 H 7.149423 11.715818 8.245339 9.025122 8.935035 41 H 4.950276 9.396642 5.974878 6.570533 6.508294 42 H 4.901815 6.196341 2.366403 3.300646 4.063062 43 H 3.913188 6.610163 3.930827 2.496536 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029607 0.000000 10 N 15.544102 14.298458 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125962 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217150 3.140807 2.837847 4.670265 12.080832 16 C 4.034562 3.626494 3.383940 5.632843 12.978994 17 C 4.610834 4.169319 4.327227 6.712196 13.826972 18 C 5.335288 4.362094 4.820888 6.961709 13.814780 19 C 5.412005 3.913239 4.400699 6.210340 12.999980 20 C 4.899345 3.272983 3.448522 5.075154 12.145074 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849855 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308628 7.765165 24 C 8.852582 7.979640 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388487 26 C 11.277915 10.434689 9.440911 3.712323 4.831186 27 C 12.596223 11.653705 10.710019 4.854140 3.507450 28 C 12.995050 11.841303 11.022348 5.056574 2.592704 29 C 12.139667 10.840697 10.125606 4.214263 3.511493 30 C 10.768604 9.523163 8.776196 2.830234 4.833904 31 C 14.398977 13.189935 12.404233 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617840 14.083694 34 H 3.862055 4.024864 3.517123 5.827892 13.201365 35 H 6.133669 5.251461 5.824780 7.895476 14.509371 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218653 8.870238 7.696725 3.344740 7.698448 38 H 11.127140 10.485693 9.398060 4.066481 5.633199 39 H 13.402255 12.556012 11.561392 5.818865 3.484594 40 H 12.634975 11.193366 10.589016 4.856652 3.491354 41 H 10.162378 8.782765 8.145475 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764980 11.966585 43 H 4.011319 3.242777 2.081802 4.627134 11.906986 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573792 2.535530 1.567352 0.000000 16 C 3.962565 3.643645 3.527630 2.561685 1.397339 17 C 4.321321 4.574709 4.660742 3.838275 2.404175 18 C 4.698863 5.359544 5.053450 4.369562 2.803364 19 C 4.605801 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510354 1.473170 2.442464 22 C 6.767763 5.515045 3.578949 2.564513 3.640918 23 C 8.806889 7.218509 5.641416 4.738768 5.883242 24 C 8.974036 7.624600 5.689293 4.788989 5.792472 25 C 10.328734 9.050326 7.007728 6.153477 7.062425 26 C 11.441266 10.018492 8.097789 7.286554 8.287255 27 C 12.703033 11.343855 9.339600 8.545735 9.479470 28 C 12.959988 11.785369 9.625547 8.829254 9.615495 29 C 11.995015 10.981010 8.733588 7.926253 8.588414 30 C 10.654064 9.608273 7.394743 6.553241 7.256780 31 C 14.330735 13.194674 10.999233 10.223309 10.967833 32 H 1.081141 3.129632 4.441707 5.180736 4.658630 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155675 3.404446 3.747404 2.778407 2.175329 35 H 5.458408 6.302388 6.125851 5.454145 3.887052 36 H 5.843324 5.217542 2.930566 2.194422 2.681882 37 H 9.654524 7.955476 6.557259 5.689066 6.847429 38 H 11.415846 9.845779 8.110145 7.328400 8.435431 39 H 13.575836 12.131025 10.206403 9.435252 10.422360 40 H 12.383801 11.525612 9.208694 8.423849 8.950412 41 H 9.942352 9.061701 6.785498 5.939912 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575557 4.728977 5.031896 4.286621 3.005128 22 C 4.542742 5.742104 6.165864 5.524385 4.314037 23 C 6.509112 7.736571 8.338014 7.848764 6.698776 24 C 6.612704 7.740277 8.114299 7.460830 6.338339 25 C 7.918083 8.963345 9.218860 8.503306 7.448002 26 C 9.070648 10.160520 10.505133 9.842225 8.768894 27 C 10.293136 11.323676 11.579163 10.873471 9.851299 28 C 10.502788 11.427571 11.517021 10.733082 9.795348 29 C 9.532318 10.384471 10.362728 9.524629 8.637421 30 C 8.201824 9.107614 9.154047 8.336026 7.386563 31 C 11.862286 12.741455 12.770154 11.966745 11.077678 32 H 4.597009 4.653187 4.852105 4.853538 4.740924 33 H 3.998325 5.085269 6.027154 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905590 3.932129 2.699609 37 H 7.368914 8.601715 9.281332 8.861159 7.728440 38 H 9.135014 10.296110 10.773678 10.186398 9.068261 39 H 11.194597 12.254212 12.567303 11.893938 10.855611 40 H 9.929286 10.678604 10.518705 9.629460 8.837186 41 H 7.500174 8.329213 8.265384 7.391338 6.490458 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607714 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021944 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726911 9.826871 9.942854 11.273783 33 H 4.648788 5.306273 6.699929 7.282970 8.733567 34 H 3.892988 4.636611 6.310916 6.641700 8.012578 35 H 6.067223 7.165140 9.292831 9.037014 10.083767 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188701 5.904560 4.627129 3.408401 41 H 4.473345 3.765983 4.049541 2.664150 2.147983 42 H 2.697411 3.880044 6.081427 5.890109 7.081455 43 H 2.828946 3.538330 5.256483 5.446285 6.767958 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422071 13.663944 13.865459 12.852376 11.528243 33 H 9.589464 10.945735 11.504640 10.809029 9.434467 34 H 9.054432 10.332298 10.679874 9.820276 8.468723 35 H 11.375093 12.405033 12.283342 11.103575 9.947081 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245890 9.402203 9.547359 8.565585 7.282995 43 H 7.731349 8.995323 9.398634 8.628821 7.304443 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926460 4.161934 0.000000 34 H 12.066848 4.876000 3.505426 0.000000 35 H 13.494670 5.436332 6.991736 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527122 5.885847 37 H 6.590157 10.691902 7.331807 7.063760 10.222210 38 H 4.581907 12.432670 9.311372 8.993265 11.677605 39 H 2.669250 14.558607 11.667718 11.168315 13.400022 40 H 2.672855 13.185793 11.440801 10.317015 11.195642 41 H 4.600288 10.766896 8.997373 7.879567 9.036730 42 H 10.871580 4.586750 3.835745 4.494685 6.126286 43 H 10.777096 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547373 6.311429 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700721 7.058678 8.381347 10.315743 8.934416 43 H 3.403372 6.086116 7.641309 9.793917 9.193248 41 42 43 41 H 0.000000 42 H 6.583079 0.000000 43 H 6.829291 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410389 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159086852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709423853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000062 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2420 2178. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2682 2460. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000000035 0.000000047 2 9 -0.000000458 -0.000000426 0.000000229 3 9 -0.000000694 0.000000169 -0.000000070 4 8 0.000000135 0.000000061 -0.000000079 5 1 0.000000237 -0.000000090 0.000000038 6 7 -0.000000194 0.000000576 -0.000000301 7 7 -0.000000574 0.000000500 -0.000000276 8 7 -0.000000278 0.000000495 -0.000000238 9 7 0.000000186 0.000000012 -0.000000075 10 7 0.000000515 -0.000000486 0.000000228 11 6 -0.000000475 0.000000615 -0.000000286 12 6 -0.000000058 0.000000564 -0.000000187 13 6 -0.000000199 0.000000406 -0.000000176 14 6 0.000000027 0.000000389 -0.000000145 15 6 -0.000000372 -0.000000187 0.000000089 16 6 -0.000000309 -0.000000083 0.000000050 17 6 -0.000000528 -0.000000344 0.000000141 18 6 -0.000000792 -0.000000198 0.000000204 19 6 -0.000000913 -0.000000243 0.000000003 20 6 -0.000000696 0.000000086 0.000000006 21 6 -0.000000125 0.000000073 -0.000000162 22 6 0.000000117 0.000000031 0.000000089 23 6 0.000000667 -0.000000089 -0.000000016 24 6 0.000000409 -0.000000213 0.000000161 25 6 0.000000440 -0.000000195 0.000000084 26 6 0.000000733 -0.000000235 0.000000058 27 6 0.000000705 -0.000000238 0.000000160 28 6 0.000000478 -0.000000363 0.000000184 29 6 0.000000207 -0.000000314 0.000000217 30 6 0.000000207 -0.000000272 0.000000095 31 6 0.000000522 -0.000000460 0.000000122 32 1 -0.000000699 0.000000588 -0.000000262 33 1 0.000000162 0.000000511 -0.000000203 34 1 -0.000000091 -0.000000155 0.000000085 35 1 -0.000001004 -0.000000462 0.000000246 36 1 -0.000000292 0.000000111 -0.000000041 37 1 0.000000900 -0.000000139 0.000000044 38 1 0.000000914 -0.000000161 0.000000058 39 1 0.000000956 -0.000000298 0.000000104 40 1 0.000000013 -0.000000381 0.000000168 41 1 -0.000000015 -0.000000226 0.000000096 42 1 -0.000000349 0.000000518 -0.000000246 43 1 0.000000039 0.000000590 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001004 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 117 DE= -7.73D-12 DEPred=-7.15D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00093 0.00252 0.00527 0.00606 0.00867 Eigenvalues --- 0.01145 0.01394 0.01513 0.01592 0.01795 Eigenvalues --- 0.01826 0.01888 0.01990 0.02028 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02147 0.02168 Eigenvalues --- 0.02169 0.02179 0.02196 0.02202 0.02217 Eigenvalues --- 0.02272 0.02319 0.02365 0.02448 0.02483 Eigenvalues --- 0.02498 0.03505 0.04601 0.05315 0.05524 Eigenvalues --- 0.05699 0.06278 0.06290 0.07271 0.07530 Eigenvalues --- 0.08161 0.08300 0.09359 0.12640 0.14034 Eigenvalues --- 0.15023 0.15536 0.15843 0.15908 0.15979 Eigenvalues --- 0.15997 0.16009 0.16026 0.16039 0.16137 Eigenvalues --- 0.16558 0.16622 0.19554 0.21554 0.22033 Eigenvalues --- 0.22955 0.23176 0.23277 0.23626 0.23694 Eigenvalues --- 0.24022 0.24554 0.24880 0.24927 0.24942 Eigenvalues --- 0.25169 0.25327 0.25878 0.26062 0.26146 Eigenvalues --- 0.27884 0.31803 0.33163 0.33901 0.34398 Eigenvalues --- 0.34584 0.34927 0.35098 0.35272 0.35303 Eigenvalues --- 0.35317 0.35414 0.35481 0.35534 0.35848 Eigenvalues --- 0.36048 0.36117 0.36740 0.37397 0.40041 Eigenvalues --- 0.40941 0.41245 0.41843 0.42277 0.42553 Eigenvalues --- 0.43196 0.44029 0.45013 0.45351 0.45648 Eigenvalues --- 0.45823 0.46179 0.46628 0.47108 0.48620 Eigenvalues --- 0.48793 0.51321 0.52041 0.52322 0.53150 Eigenvalues --- 0.53913 0.54300 0.54668 0.56025 0.57375 Eigenvalues --- 0.60366 0.67380 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.79142251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.27231000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53924 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26135 D8 0.00435 -0.00000 0.00000 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-0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92977 -0.00000 0.00000 -0.00002 -0.00002 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00002 -0.00002 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00009 -0.00009 -2.96716 D80 0.17262 -0.00000 0.00000 -0.00009 -0.00009 0.17254 D81 0.19369 -0.00000 0.00000 -0.00009 -0.00009 0.19360 D82 -2.94980 -0.00000 0.00000 -0.00009 -0.00009 -2.94989 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.820301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190911 5.320774 7.767732 2 9 0 -0.083851 7.408565 1.301461 3 9 0 3.023826 10.139021 4.855563 4 8 0 2.705939 5.902438 5.080490 5 1 0 1.753020 5.744098 5.047657 6 7 0 4.790335 6.209177 1.518909 7 7 0 4.790065 8.214308 2.570604 8 7 0 4.681796 7.206356 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112503 9.178048 15.967685 11 6 0 4.855789 7.563855 1.423994 12 6 0 4.670885 6.022926 2.818361 13 6 0 4.425369 7.483164 4.851298 14 6 0 2.925410 7.294827 5.180927 15 6 0 2.069766 8.089608 4.135561 16 6 0 1.313788 7.389136 3.191954 17 6 0 0.638641 8.094469 2.203744 18 6 0 0.638862 9.495141 2.177031 19 6 0 1.427163 10.145320 3.095523 20 6 0 2.153014 9.479376 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210274 7.097096 7.635762 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277029 7.306403 11.109501 26 6 0 1.215195 6.443633 12.212615 27 6 0 0.857555 6.921025 13.464280 28 6 0 0.557677 8.280376 13.629491 29 6 0 0.622616 9.153167 12.534092 30 6 0 0.980728 8.665588 11.286995 31 6 0 0.188211 8.776325 14.918940 32 1 0 4.962232 8.086616 0.483645 33 1 0 4.574590 5.079725 3.334966 34 1 0 1.295455 6.306344 3.159615 35 1 0 -0.023189 10.010589 1.482536 36 1 0 2.585218 8.898027 6.640209 37 1 0 1.578063 4.605295 10.009648 38 1 0 1.460544 5.391803 12.104684 39 1 0 0.812884 6.251898 14.317322 40 1 0 0.390713 10.204693 12.668848 41 1 0 1.034953 9.330077 10.431286 42 1 0 4.729539 8.509743 5.044906 43 1 0 5.000993 6.799692 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165617 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492052 4.578996 0.966543 0.000000 6 N 6.825984 5.024291 5.449541 4.138074 4.679065 7 N 6.491401 5.100490 3.470614 3.998481 4.632643 8 N 5.317815 5.237395 3.644846 2.866386 3.636322 9 N 2.607648 7.746680 4.761307 4.199634 4.222804 10 N 9.350054 14.772611 11.586168 11.713422 11.598241 11 C 7.237126 4.943599 4.665108 4.555450 5.105843 12 C 5.580284 5.179623 4.879061 2.998793 3.682587 13 C 4.263136 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097569 2.351114 3.640562 2.777575 2.518474 17 C 6.407877 1.344088 4.111137 4.165860 3.854079 18 C 7.147736 2.375444 3.643785 5.060671 4.853058 19 C 6.759371 3.604393 2.376366 4.855658 4.825740 20 C 5.585187 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863966 2.956005 23 C 1.696514 8.524870 6.629816 4.442439 4.359703 24 C 2.562703 8.665294 6.088161 4.896626 4.846889 25 C 3.993160 9.902529 7.084262 6.353100 6.278003 26 C 4.687197 11.030498 8.429309 7.306327 7.219087 27 C 6.065418 12.208935 9.442364 8.645344 8.545557 28 C 6.766603 12.375456 9.301519 9.129898 9.028256 29 C 6.313872 11.389238 8.105401 8.394264 8.303389 30 C 5.003753 10.120490 6.907139 7.009427 6.932595 31 C 8.190935 13.688700 10.543680 10.554301 10.444388 32 H 8.269705 5.156697 5.204176 5.567088 6.051169 33 H 5.038795 5.591038 5.505776 2.686181 3.366892 34 H 4.796659 2.563223 4.533533 2.417099 2.022422 35 H 8.148637 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151800 2.217522 3.379474 3.629882 37 H 2.431805 9.297999 7.699152 5.220276 5.093999 38 H 4.398594 11.097842 8.805094 7.151997 7.071865 39 H 6.757446 13.097887 10.465317 9.435298 9.331045 40 H 7.149428 11.715845 8.245302 9.025123 8.935062 41 H 4.950279 9.396682 5.974838 6.570534 6.508327 42 H 4.901831 6.196345 2.366400 3.300646 4.063061 43 H 3.913214 6.610166 3.930825 2.496535 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544104 14.298453 13.535384 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453430 12 C 1.318156 2.208561 1.348298 6.794355 14.343651 13 C 3.586232 2.422630 1.437373 4.685480 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363521 15 C 4.217154 3.140807 2.837848 4.670256 12.080818 16 C 4.034570 3.626497 3.383944 5.632830 12.978976 17 C 4.610844 4.169325 4.327233 6.712178 13.826946 18 C 5.335298 4.362100 4.820893 6.961690 13.814747 19 C 5.412011 3.913242 4.400702 6.210325 12.999952 20 C 4.899346 3.272982 3.448522 5.075146 12.145056 21 C 5.695333 4.538402 3.756134 2.378313 9.923888 22 C 6.697836 5.793040 4.849861 1.338656 8.896438 23 C 8.476241 7.957152 6.838789 2.308627 7.765172 24 C 8.852591 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388488 26 C 11.277941 10.434719 9.440946 3.712329 4.831186 27 C 12.596245 11.653729 10.710048 4.854144 3.507450 28 C 12.995055 11.841303 11.022353 5.056573 2.592703 29 C 12.139655 10.840673 10.125586 4.214256 3.511493 30 C 10.768592 9.523139 8.776176 2.830225 4.833904 31 C 14.398980 13.189932 12.404236 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330942 33 H 2.149482 3.233619 2.133258 6.617848 14.083704 34 H 3.862064 4.024867 3.517127 5.827881 13.201352 35 H 6.133682 5.251469 5.824786 7.895453 14.509330 36 H 6.190328 4.678729 4.164560 2.552755 9.713802 37 H 9.218665 8.870248 7.696739 3.344740 7.698461 38 H 11.127185 10.485749 9.398121 4.066495 5.633198 39 H 13.402288 12.556050 11.561435 5.818871 3.484595 40 H 12.634950 11.193322 10.588978 4.856641 3.491354 41 H 10.162351 8.782718 8.145431 2.467464 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966583 43 H 4.011318 3.242778 2.081802 4.627147 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573795 2.535531 1.567353 0.000000 16 C 3.962572 3.643652 3.527633 2.561685 1.397339 17 C 4.321330 4.574717 4.660745 3.838275 2.404175 18 C 4.698872 5.359551 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806898 7.218524 5.641433 4.738769 5.883230 24 C 8.974043 7.624611 5.689307 4.788991 5.792461 25 C 10.328739 9.050336 7.007739 6.153478 7.062413 26 C 11.441292 10.018523 8.097829 7.286564 8.287239 27 C 12.703054 11.343882 9.339634 8.545741 9.479453 28 C 12.959989 11.785376 9.625553 8.829253 9.615483 29 C 11.994996 10.980998 8.733566 7.926243 8.588406 30 C 10.654046 9.608261 7.394720 6.553232 7.256774 31 C 14.330733 13.194680 10.999236 10.223306 10.967820 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321753 3.996811 34 H 4.155682 3.404454 3.747407 2.778408 2.175329 35 H 5.458420 6.302397 6.125855 5.454145 3.887051 36 H 5.843321 5.217540 2.930562 2.194421 2.681882 37 H 9.654533 7.955491 6.557275 5.689066 6.847416 38 H 11.415894 9.845832 8.110215 7.328421 8.435415 39 H 13.575869 12.131063 10.206453 9.435263 10.422341 40 H 12.383766 11.525586 9.208651 8.423834 8.950407 41 H 9.942315 9.061670 6.785446 5.939894 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542730 5.742090 6.165849 5.524373 4.314030 23 C 6.509091 7.736543 8.337986 7.848744 6.698764 24 C 6.612686 7.740253 8.114274 7.460811 6.338328 25 C 7.918065 8.963320 9.218832 8.503284 7.447989 26 C 9.070613 10.160471 10.505085 9.842194 8.768881 27 C 10.293102 11.323628 11.579114 10.873438 9.851284 28 C 10.502770 11.427546 11.516991 10.733056 9.795332 29 C 9.532317 10.384469 10.362718 9.524613 8.637406 30 C 8.201826 9.107615 9.154042 8.336014 7.386550 31 C 11.862268 12.741429 12.770122 11.966718 11.077661 32 H 4.597016 4.653197 4.852115 4.853543 4.740924 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932128 2.699609 37 H 7.368891 8.601685 9.281302 8.861138 7.728428 38 H 9.134967 10.296045 10.773617 10.186365 9.068253 39 H 11.194553 12.254150 12.567242 11.893900 10.855595 40 H 9.929297 10.678619 10.518710 9.629450 8.837169 41 H 7.500195 8.329240 8.265401 7.391338 6.490446 42 H 4.044322 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020971 4.729142 3.021942 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412611 6.328982 5.211877 4.265364 2.795789 29 C 6.469645 5.544523 4.959178 3.756523 2.422448 30 C 5.104792 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616582 5.695429 4.225874 32 H 6.489012 7.726913 9.826879 9.942859 11.273787 33 H 4.648790 5.306281 6.699946 7.282983 8.733579 34 H 3.892986 4.636601 6.310896 6.641685 8.012562 35 H 6.067217 7.165122 9.292797 9.036983 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931942 38 H 6.199348 4.841631 2.722697 2.742883 2.165586 39 H 8.154913 6.878249 5.066316 4.656419 3.408449 40 H 6.954303 6.188693 5.904569 4.627129 3.408401 41 H 4.473323 3.765971 4.049550 2.664149 2.147983 42 H 2.697412 3.880052 6.081444 5.890124 7.081467 43 H 2.828948 3.538344 5.256511 5.446308 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422094 13.663962 13.865457 12.852356 11.528224 33 H 9.589496 10.945764 11.504652 10.809022 9.434460 34 H 9.054397 10.332266 10.679860 9.820282 8.468731 35 H 11.375032 12.404971 12.283304 11.103564 9.947075 36 H 6.241212 7.311724 7.303594 6.217296 4.921488 37 H 2.892097 4.220927 5.258390 5.288557 4.298186 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245937 9.402242 9.547363 8.565554 7.282963 43 H 7.731408 8.995373 9.398648 8.628799 7.304419 31 32 33 34 35 31 C 0.000000 32 H 15.219878 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066835 4.876006 3.505435 0.000000 35 H 13.494630 5.436347 6.991744 4.274674 0.000000 36 H 8.619620 6.649199 5.427860 4.527123 5.885845 37 H 6.590169 10.691909 7.331824 7.063738 10.222174 38 H 4.581906 12.432714 9.311425 8.993214 11.677528 39 H 2.669250 14.558636 11.667758 11.168271 13.399944 40 H 2.672855 13.185757 11.440782 10.317034 11.195649 41 H 4.600288 10.766860 8.997349 7.879595 9.036752 42 H 10.871581 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160475 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589309 2.240888 0.000000 39 H 8.311512 4.674704 2.460690 0.000000 40 H 6.547345 6.311450 4.962533 4.303520 0.000000 41 H 4.118526 4.774548 4.300161 4.962436 2.487304 42 H 2.700716 7.058695 8.381429 10.315801 8.934358 43 H 3.403368 6.086143 7.641407 9.793989 9.193200 41 42 43 41 H 0.000000 42 H 6.583009 0.000000 43 H 6.829230 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160795422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6711133029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000081 -0.000048 0.000028 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2884 1767. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2334 1817. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000000020 -0.000000026 2 9 -0.000000466 -0.000000423 0.000000229 3 9 -0.000000684 0.000000229 -0.000000022 4 8 0.000000179 0.000000093 -0.000000071 5 1 0.000000211 -0.000000074 0.000000032 6 7 -0.000000216 0.000000537 -0.000000245 7 7 -0.000000489 0.000000545 -0.000000244 8 7 -0.000000287 0.000000531 -0.000000236 9 7 0.000000155 -0.000000059 0.000000035 10 7 0.000000526 -0.000000504 0.000000201 11 6 -0.000000537 0.000000593 -0.000000243 12 6 -0.000000036 0.000000527 -0.000000240 13 6 -0.000000166 0.000000438 -0.000000211 14 6 -0.000000117 0.000000226 -0.000000079 15 6 -0.000000357 -0.000000053 0.000000002 16 6 -0.000000321 -0.000000138 0.000000063 17 6 -0.000000541 -0.000000299 0.000000149 18 6 -0.000000826 -0.000000275 0.000000159 19 6 -0.000000893 -0.000000193 0.000000066 20 6 -0.000000695 -0.000000005 -0.000000066 21 6 -0.000000072 0.000000056 -0.000000039 22 6 0.000000178 0.000000038 -0.000000009 23 6 0.000000662 -0.000000104 0.000000037 24 6 0.000000415 -0.000000091 0.000000010 25 6 0.000000454 -0.000000210 0.000000103 26 6 0.000000731 -0.000000216 0.000000087 27 6 0.000000777 -0.000000335 0.000000111 28 6 0.000000498 -0.000000373 0.000000132 29 6 0.000000186 -0.000000300 0.000000104 30 6 0.000000186 -0.000000256 0.000000083 31 6 0.000000463 -0.000000385 0.000000294 32 1 -0.000000698 0.000000594 -0.000000258 33 1 0.000000174 0.000000499 -0.000000228 34 1 -0.000000085 -0.000000161 0.000000091 35 1 -0.000000988 -0.000000437 0.000000220 36 1 -0.000000296 0.000000094 -0.000000027 37 1 0.000000896 -0.000000133 0.000000050 38 1 0.000000948 -0.000000154 0.000000061 39 1 0.000000967 -0.000000299 0.000000136 40 1 -0.000000009 -0.000000369 0.000000181 41 1 -0.000000037 -0.000000246 0.000000109 42 1 -0.000000361 0.000000529 -0.000000232 43 1 0.000000028 0.000000587 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000988 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000018 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 118 DE= -3.55D-11 DEPred=-1.82D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00250 0.00536 0.00618 0.00875 Eigenvalues --- 0.01143 0.01395 0.01527 0.01592 0.01795 Eigenvalues --- 0.01830 0.01888 0.01997 0.02032 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02187 0.02196 0.02202 0.02219 Eigenvalues --- 0.02298 0.02324 0.02363 0.02449 0.02483 Eigenvalues --- 0.02499 0.03508 0.04585 0.05313 0.05522 Eigenvalues --- 0.05708 0.06284 0.06333 0.07254 0.07525 Eigenvalues --- 0.08161 0.08306 0.09361 0.12646 0.14056 Eigenvalues --- 0.15120 0.15564 0.15878 0.15914 0.15979 Eigenvalues --- 0.15998 0.16009 0.16028 0.16040 0.16145 Eigenvalues --- 0.16559 0.16675 0.19618 0.21571 0.22042 Eigenvalues --- 0.22965 0.23224 0.23279 0.23641 0.23697 Eigenvalues --- 0.24021 0.24555 0.24889 0.24939 0.24952 Eigenvalues --- 0.25173 0.25324 0.25887 0.26074 0.26206 Eigenvalues --- 0.27880 0.31822 0.33156 0.33949 0.34410 Eigenvalues --- 0.34581 0.34931 0.35097 0.35273 0.35301 Eigenvalues --- 0.35316 0.35419 0.35487 0.35534 0.35854 Eigenvalues --- 0.36056 0.36121 0.36777 0.37384 0.40136 Eigenvalues --- 0.40991 0.41219 0.41862 0.42273 0.42542 Eigenvalues --- 0.43363 0.44048 0.45013 0.45355 0.45779 Eigenvalues --- 0.45822 0.46173 0.46649 0.47135 0.48674 Eigenvalues --- 0.48822 0.51285 0.52032 0.52312 0.53151 Eigenvalues --- 0.54016 0.54358 0.54674 0.56024 0.57365 Eigenvalues --- 0.60396 0.67431 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.95475062D-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: 0.59230 0.40770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 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1.78332 -0.00000 -0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 -0.00000 0.00000 -0.00000 0.10057 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 0.00000 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D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.787043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767732 2 9 0 -0.083847 7.408586 1.301454 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705925 5.902439 5.080488 5 1 0 1.753004 5.744104 5.047657 6 7 0 4.790329 6.209166 1.518910 7 7 0 4.790071 8.214296 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178042 15.967688 11 6 0 4.855793 7.563844 1.423997 12 6 0 4.670875 6.022916 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191950 17 6 0 0.638647 8.094485 2.203739 18 6 0 0.638878 9.495157 2.177026 19 6 0 1.427180 10.145330 3.095520 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215238 6.443641 12.212623 27 6 0 0.857598 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622574 9.153158 12.534086 30 6 0 0.980688 8.665581 11.286989 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962241 8.086605 0.483649 33 1 0 4.574572 5.079714 3.334966 34 1 0 1.295448 6.306355 3.159610 35 1 0 -0.023167 10.010609 1.482529 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460624 5.391818 12.104697 39 1 0 0.812961 6.251909 14.317337 40 1 0 0.390638 10.204677 12.668836 41 1 0 1.034881 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044909 43 1 0 5.000984 6.799677 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772617 11.586173 11.713422 11.598238 11 C 7.237124 4.943598 4.665110 4.555450 5.105845 12 C 5.580279 5.179621 4.879062 2.998793 3.682589 13 C 4.263130 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442438 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353099 6.278002 26 C 4.687197 11.030520 8.429304 7.306326 7.219092 27 C 6.065418 12.208956 9.442361 8.645343 8.545561 28 C 6.766601 12.375464 9.301522 9.129897 9.028254 29 C 6.313870 11.389232 8.105410 8.394263 8.303382 30 C 5.003751 10.120483 6.907148 7.009426 6.932587 31 C 8.190933 13.688707 10.543684 10.554300 10.444385 32 H 8.269703 5.156697 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097874 8.805082 7.151994 7.071875 39 H 6.757446 13.097915 10.465311 9.435297 9.331051 40 H 7.149426 11.715829 8.245317 9.025123 8.935051 41 H 4.950278 9.396661 5.974854 6.570534 6.508313 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913205 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080822 16 C 4.034569 3.626498 3.383943 5.632833 12.978981 17 C 4.610843 4.169325 4.327232 6.712183 13.826953 18 C 5.335297 4.362100 4.820892 6.961695 13.814756 19 C 5.412010 3.913242 4.400701 6.210329 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957149 6.838784 2.308627 7.765169 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712326 4.831186 27 C 12.596237 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862064 4.024868 3.517126 5.827884 13.201355 35 H 6.133680 5.251468 5.824785 7.895459 14.509341 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127168 10.485727 9.398098 4.066489 5.633198 39 H 13.402276 12.556036 11.561419 5.818869 3.484594 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162363 8.782737 8.145450 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242778 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698871 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641427 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959989 11.785374 9.625552 8.829253 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557270 5.689066 6.847420 38 H 11.415876 9.845812 8.110188 7.328413 8.435420 39 H 13.575856 12.131049 10.206434 9.435259 10.422347 40 H 12.383780 11.525598 9.208670 8.423840 8.950408 41 H 9.942330 9.061683 6.785468 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070625 10.160488 10.505101 9.842204 8.768885 27 C 10.293114 11.323645 11.579131 10.873449 9.851289 28 C 10.502775 11.427553 11.516999 10.733064 9.795337 29 C 9.532315 10.384466 10.362718 9.524617 8.637410 30 C 8.201823 9.107611 9.154040 8.336016 7.386554 31 C 11.862273 12.741436 12.770131 11.966726 11.077666 32 H 4.597016 4.653196 4.852115 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368899 8.601694 9.281312 8.861145 7.728432 38 H 9.134985 10.296069 10.773639 10.186376 9.068255 39 H 11.194569 12.254172 12.567263 11.893913 10.855600 40 H 9.929290 10.678609 10.518704 9.629451 8.837174 41 H 7.500184 8.329225 8.265390 7.391335 6.490449 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012567 35 H 6.067218 7.165127 9.292808 9.036992 10.083742 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589485 10.945754 11.504648 10.809026 9.434464 34 H 9.054409 10.332277 10.679863 9.820277 8.468725 35 H 11.375053 12.404991 12.283314 11.103563 9.947073 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220927 5.258386 5.288550 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402227 9.547363 8.565568 7.282977 43 H 7.731386 8.995354 9.398644 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494641 5.436346 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527122 5.885844 37 H 6.590164 10.691907 7.331818 7.063745 10.222185 38 H 4.581906 12.432697 9.311405 8.993233 11.677556 39 H 2.669250 14.558625 11.667743 11.168287 13.399971 40 H 2.672855 13.185772 11.440790 10.317024 11.195640 41 H 4.600288 10.766875 8.997359 7.879581 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381397 10.315779 8.934383 43 H 3.403370 6.086134 7.641369 9.793962 9.193221 41 42 43 41 H 0.000000 42 H 6.583038 0.000000 43 H 6.829256 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159599396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709936834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3299 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 0.000000006 -0.000000020 2 9 -0.000000491 -0.000000450 0.000000199 3 9 -0.000000727 0.000000170 -0.000000083 4 8 0.000000161 0.000000105 -0.000000059 5 1 0.000000218 -0.000000069 0.000000033 6 7 -0.000000219 0.000000548 -0.000000241 7 7 -0.000000535 0.000000559 -0.000000241 8 7 -0.000000241 0.000000525 -0.000000243 9 7 0.000000150 -0.000000087 0.000000041 10 7 0.000000519 -0.000000492 0.000000220 11 6 -0.000000505 0.000000571 -0.000000248 12 6 -0.000000061 0.000000518 -0.000000239 13 6 -0.000000162 0.000000480 -0.000000208 14 6 -0.000000113 0.000000139 -0.000000065 15 6 -0.000000346 0.000000012 0.000000024 16 6 -0.000000308 -0.000000178 0.000000074 17 6 -0.000000553 -0.000000315 0.000000136 18 6 -0.000000839 -0.000000300 0.000000132 19 6 -0.000000853 -0.000000108 0.000000111 20 6 -0.000000637 0.000000015 0.000000018 21 6 -0.000000089 0.000000089 -0.000000019 22 6 0.000000172 0.000000015 -0.000000016 23 6 0.000000661 -0.000000071 0.000000041 24 6 0.000000420 -0.000000101 0.000000048 25 6 0.000000450 -0.000000193 0.000000071 26 6 0.000000730 -0.000000204 0.000000055 27 6 0.000000751 -0.000000327 0.000000113 28 6 0.000000491 -0.000000351 0.000000121 29 6 0.000000214 -0.000000316 0.000000111 30 6 0.000000195 -0.000000277 0.000000113 31 6 0.000000485 -0.000000411 0.000000243 32 1 -0.000000700 0.000000595 -0.000000261 33 1 0.000000182 0.000000509 -0.000000235 34 1 -0.000000086 -0.000000171 0.000000077 35 1 -0.000001010 -0.000000423 0.000000202 36 1 -0.000000293 0.000000082 -0.000000036 37 1 0.000000900 -0.000000127 0.000000043 38 1 0.000000929 -0.000000159 0.000000061 39 1 0.000000958 -0.000000303 0.000000133 40 1 0.000000002 -0.000000378 0.000000181 41 1 -0.000000027 -0.000000244 0.000000120 42 1 -0.000000363 0.000000529 -0.000000238 43 1 0.000000026 0.000000586 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001010 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000010 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 119 DE= 3.05D-11 DEPred=-7.79D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00260 0.00533 0.00615 0.00872 Eigenvalues --- 0.01146 0.01395 0.01519 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01992 0.02029 0.02062 Eigenvalues --- 0.02064 0.02124 0.02131 0.02150 0.02168 Eigenvalues --- 0.02170 0.02182 0.02196 0.02202 0.02217 Eigenvalues --- 0.02283 0.02320 0.02365 0.02449 0.02483 Eigenvalues --- 0.02498 0.03506 0.04581 0.05315 0.05518 Eigenvalues --- 0.05699 0.06286 0.06312 0.07232 0.07523 Eigenvalues --- 0.08161 0.08301 0.09359 0.12645 0.14043 Eigenvalues --- 0.15062 0.15544 0.15858 0.15911 0.15979 Eigenvalues --- 0.15997 0.16008 0.16026 0.16040 0.16140 Eigenvalues --- 0.16555 0.16656 0.19594 0.21536 0.22032 Eigenvalues --- 0.22962 0.23196 0.23278 0.23636 0.23695 Eigenvalues --- 0.24022 0.24554 0.24883 0.24932 0.24944 Eigenvalues --- 0.25167 0.25327 0.25882 0.26074 0.26161 Eigenvalues --- 0.27886 0.31794 0.33158 0.33921 0.34403 Eigenvalues --- 0.34579 0.34925 0.35098 0.35273 0.35300 Eigenvalues --- 0.35316 0.35419 0.35472 0.35535 0.35849 Eigenvalues --- 0.36050 0.36117 0.36746 0.37329 0.40051 Eigenvalues --- 0.40997 0.41217 0.41873 0.42274 0.42541 Eigenvalues --- 0.43269 0.44045 0.45011 0.45339 0.45660 Eigenvalues --- 0.45823 0.46179 0.46630 0.47118 0.48643 Eigenvalues --- 0.48811 0.51257 0.52004 0.52312 0.53145 Eigenvalues --- 0.53981 0.54311 0.54665 0.56022 0.57348 Eigenvalues --- 0.60376 0.67385 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.53882800D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.17596034D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 -0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 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0.00000 0.00000 0.00000 -3.10712 D64 0.10057 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 -0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96713 -0.00000 0.00000 -0.00002 -0.00002 -2.96714 D80 0.17257 -0.00000 0.00000 -0.00002 -0.00002 0.17255 D81 0.19364 -0.00000 0.00000 -0.00002 -0.00002 0.19362 D82 -2.94985 -0.00000 0.00000 -0.00002 -0.00002 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 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 0.000013 0.000004 NO Predicted change in Energy=-8.138988D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083848 7.408575 1.301457 3 9 0 3.023831 10.139021 4.855564 4 8 0 2.705932 5.902438 5.080489 5 1 0 1.753012 5.744101 5.047657 6 7 0 4.790332 6.209172 1.518910 7 7 0 4.790068 8.214302 2.570606 8 7 0 4.681795 7.206351 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112503 9.178045 15.967687 11 6 0 4.855791 7.563850 1.423996 12 6 0 4.670881 6.022921 2.818362 13 6 0 4.425367 7.483159 4.851299 14 6 0 2.925407 7.294826 5.180926 15 6 0 2.069766 8.089610 4.135560 16 6 0 1.313788 7.389141 3.191952 17 6 0 0.638644 8.094476 2.203741 18 6 0 0.638870 9.495148 2.177028 19 6 0 1.427171 10.145325 3.095521 20 6 0 2.153019 9.479379 4.039608 21 6 0 2.572279 7.821418 6.510675 22 6 0 2.210271 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646971 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215215 6.443637 12.212619 27 6 0 0.857576 6.921028 13.464284 28 6 0 0.557677 8.280375 13.629492 29 6 0 0.622597 9.153163 12.534090 30 6 0 0.980709 8.665585 11.286993 31 6 0 0.188211 8.776323 14.918941 32 1 0 4.962237 8.086611 0.483647 33 1 0 4.574581 5.079720 3.334967 34 1 0 1.295452 6.306349 3.159612 35 1 0 -0.023178 10.010598 1.482532 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578060 4.605297 10.009648 38 1 0 1.460582 5.391810 12.104690 39 1 0 0.812921 6.251903 14.317329 40 1 0 0.390678 10.204686 12.668843 41 1 0 1.034919 9.330071 10.431281 42 1 0 4.729539 8.509738 5.044907 43 1 0 5.000988 6.799685 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165621 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492053 4.578996 0.966543 0.000000 6 N 6.825982 5.024290 5.449542 4.138074 4.679066 7 N 6.491399 5.100490 3.470615 3.998481 4.632644 8 N 5.317812 5.237395 3.644847 2.866386 3.636323 9 N 2.607648 7.746683 4.761307 4.199634 4.222803 10 N 9.350054 14.772615 11.586170 11.713422 11.598240 11 C 7.237125 4.943599 4.665109 4.555450 5.105844 12 C 5.580281 5.179622 4.879061 2.998793 3.682588 13 C 4.263133 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097572 2.351114 3.640562 2.777575 2.518475 17 C 6.407881 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375444 3.643785 5.060671 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669619 22 C 1.781323 6.744139 4.200557 2.863966 2.956005 23 C 1.696514 8.524875 6.629816 4.442438 4.359704 24 C 2.562703 8.665299 6.088161 4.896626 4.846889 25 C 3.993160 9.902534 7.084262 6.353100 6.278002 26 C 4.687197 11.030509 8.429306 7.306327 7.219090 27 C 6.065418 12.208946 9.442362 8.645344 8.545559 28 C 6.766602 12.375461 9.301520 9.129897 9.028255 29 C 6.313871 11.389236 8.105405 8.394263 8.303386 30 C 5.003752 10.120488 6.907143 7.009426 6.932592 31 C 8.190934 13.688704 10.543682 10.554301 10.444387 32 H 8.269704 5.156697 5.204177 5.567089 6.051170 33 H 5.038791 5.591037 5.505776 2.686181 3.366892 34 H 4.796661 2.563223 4.533533 2.417099 2.022424 35 H 8.148641 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151800 2.217521 3.379474 3.629881 37 H 2.431806 9.298005 7.699152 5.220276 5.094000 38 H 4.398594 11.097858 8.805088 7.151995 7.071869 39 H 6.757446 13.097901 10.465314 9.435297 9.331048 40 H 7.149427 11.715839 8.245309 9.025123 8.935057 41 H 4.950279 9.396673 5.974846 6.570534 6.508321 42 H 4.901828 6.196344 2.366401 3.300646 4.063061 43 H 3.913209 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298454 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140807 2.837848 4.670258 12.080821 16 C 4.034570 3.626498 3.383944 5.632832 12.978979 17 C 4.610844 4.169325 4.327232 6.712181 13.826950 18 C 5.335298 4.362100 4.820892 6.961693 13.814753 19 C 5.412011 3.913242 4.400701 6.210327 12.999957 20 C 4.899347 3.272983 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957150 6.838787 2.308627 7.765171 24 C 8.852590 7.979646 7.010183 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277936 10.434714 9.440939 3.712328 4.831187 27 C 12.596241 11.653724 10.710042 4.854143 3.507450 28 C 12.995055 11.841303 11.022352 5.056573 2.592704 29 C 12.139658 10.840678 10.125590 4.214257 3.511493 30 C 10.768595 9.523144 8.776180 2.830227 4.833904 31 C 14.398980 13.189933 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827883 13.201354 35 H 6.133682 5.251469 5.824786 7.895456 14.509337 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218663 8.870246 7.696736 3.344740 7.698458 38 H 11.127177 10.485738 9.398110 4.066492 5.633198 39 H 13.402282 12.556043 11.561427 5.818870 3.484595 40 H 12.634955 11.193331 10.588986 4.856644 3.491355 41 H 10.162356 8.782727 8.145440 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242778 2.081802 4.627144 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574717 4.660745 3.838275 2.404175 18 C 4.698872 5.359550 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218521 5.641429 4.738769 5.883232 24 C 8.974042 7.624609 5.689304 4.788990 5.792463 25 C 10.328738 9.050334 7.007737 6.153478 7.062415 26 C 11.441287 10.018517 8.097821 7.286562 8.287241 27 C 12.703050 11.343877 9.339628 8.545740 9.479456 28 C 12.959989 11.785375 9.625552 8.829253 9.615485 29 C 11.995000 10.981001 8.733570 7.926245 8.588408 30 C 10.654050 9.608264 7.394725 6.553234 7.256775 31 C 14.330734 13.194679 10.999235 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155682 3.404454 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955488 6.557272 5.689066 6.847418 38 H 11.415885 9.845822 8.110202 7.328417 8.435417 39 H 13.575863 12.131056 10.206443 9.435261 10.422344 40 H 12.383773 11.525591 9.208660 8.423837 8.950408 41 H 9.942322 9.061676 6.785456 5.939898 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542732 5.742092 6.165851 5.524375 4.314031 23 C 6.509094 7.736548 8.337991 7.848747 6.698766 24 C 6.612689 7.740257 8.114278 7.460814 6.338330 25 C 7.918068 8.963324 9.218836 8.503288 7.447991 26 C 9.070619 10.160479 10.505093 9.842199 8.768883 27 C 10.293108 11.323637 11.579123 10.873444 9.851287 28 C 10.502773 11.427550 11.516996 10.733061 9.795335 29 C 9.532317 10.384468 10.362719 9.524615 8.637408 30 C 8.201825 9.107614 9.154042 8.336016 7.386552 31 C 11.862271 12.741433 12.770127 11.966722 11.077664 32 H 4.597016 4.653197 4.852115 4.853544 4.740925 33 H 3.998331 5.085276 6.027160 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905588 3.932128 2.699608 37 H 7.368895 8.601690 9.281307 8.861141 7.728430 38 H 9.134976 10.296056 10.773628 10.186370 9.068254 39 H 11.194561 12.254161 12.567253 11.893906 10.855598 40 H 9.929294 10.678616 10.518708 9.629451 8.837172 41 H 7.500190 8.329234 8.265397 7.391337 6.490448 42 H 4.044321 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544524 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225874 32 H 6.489013 7.726913 9.826878 9.942859 11.273786 33 H 4.648790 5.306280 6.699943 7.282981 8.733577 34 H 3.892986 4.636603 6.310899 6.641687 8.012565 35 H 6.067217 7.165125 9.292802 9.036988 10.083737 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499157 1.081857 2.230908 2.931941 38 H 6.199344 4.841628 2.722698 2.742882 2.165585 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954307 6.188695 5.904567 4.627129 3.408401 41 H 4.473327 3.765973 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081441 5.890121 7.081465 43 H 2.828948 3.538341 5.256506 5.446304 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663959 13.865458 12.852361 11.528228 33 H 9.589490 10.945758 11.504649 10.809023 9.434461 34 H 9.054403 10.332271 10.679862 9.820280 8.468729 35 H 11.375043 12.404981 12.283310 11.103565 9.947075 36 H 6.241210 7.311723 7.303595 6.217299 4.921492 37 H 2.892098 4.220926 5.258388 5.288554 4.298183 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245928 9.402234 9.547363 8.565560 7.282970 43 H 7.731397 8.995363 9.398646 8.628804 7.304424 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876006 3.505433 0.000000 35 H 13.494636 5.436347 6.991743 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590167 10.691908 7.331820 7.063741 10.222180 38 H 4.581906 12.432706 9.311415 8.993223 11.677542 39 H 2.669250 14.558631 11.667750 11.168278 13.399958 40 H 2.672855 13.185764 11.440785 10.317030 11.195647 41 H 4.600288 10.766867 8.997353 7.879589 9.036747 42 H 10.871581 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783030 4.400328 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589304 2.240894 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547350 6.311446 4.962533 4.303520 0.000000 41 H 4.118533 4.774544 4.300161 4.962436 2.487304 42 H 2.700717 7.058692 8.381413 10.315790 8.934370 43 H 3.403368 6.086138 7.641388 9.793975 9.193209 41 42 43 41 H 0.000000 42 H 6.583022 0.000000 43 H 6.829242 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160065775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710403308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000017 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2515 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2002 734. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000000001 -0.000000018 2 9 -0.000000483 -0.000000436 0.000000214 3 9 -0.000000722 0.000000178 -0.000000080 4 8 0.000000181 0.000000113 -0.000000053 5 1 0.000000204 -0.000000076 0.000000032 6 7 -0.000000211 0.000000550 -0.000000245 7 7 -0.000000508 0.000000552 -0.000000242 8 7 -0.000000252 0.000000521 -0.000000221 9 7 0.000000142 -0.000000079 0.000000044 10 7 0.000000517 -0.000000497 0.000000216 11 6 -0.000000527 0.000000570 -0.000000258 12 6 -0.000000059 0.000000530 -0.000000246 13 6 -0.000000161 0.000000467 -0.000000213 14 6 -0.000000120 0.000000146 -0.000000054 15 6 -0.000000362 0.000000025 0.000000001 16 6 -0.000000309 -0.000000159 0.000000076 17 6 -0.000000546 -0.000000313 0.000000138 18 6 -0.000000832 -0.000000305 0.000000145 19 6 -0.000000863 -0.000000128 0.000000095 20 6 -0.000000653 -0.000000002 0.000000005 21 6 -0.000000079 0.000000083 -0.000000022 22 6 0.000000182 0.000000018 -0.000000032 23 6 0.000000664 -0.000000090 0.000000038 24 6 0.000000426 -0.000000096 0.000000030 25 6 0.000000451 -0.000000193 0.000000080 26 6 0.000000727 -0.000000203 0.000000105 27 6 0.000000755 -0.000000273 0.000000123 28 6 0.000000487 -0.000000353 0.000000145 29 6 0.000000194 -0.000000348 0.000000150 30 6 0.000000176 -0.000000250 0.000000128 31 6 0.000000510 -0.000000436 0.000000167 32 1 -0.000000699 0.000000593 -0.000000258 33 1 0.000000179 0.000000504 -0.000000234 34 1 -0.000000086 -0.000000167 0.000000075 35 1 -0.000001003 -0.000000423 0.000000203 36 1 -0.000000292 0.000000081 -0.000000036 37 1 0.000000898 -0.000000133 0.000000046 38 1 0.000000942 -0.000000161 0.000000060 39 1 0.000000969 -0.000000295 0.000000117 40 1 -0.000000003 -0.000000389 0.000000173 41 1 -0.000000035 -0.000000246 0.000000112 42 1 -0.000000362 0.000000534 -0.000000233 43 1 0.000000024 0.000000587 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001003 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 120 Trust test= 0.00D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00086 0.00254 0.00535 0.00616 0.00879 Eigenvalues --- 0.01145 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01827 0.01885 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02148 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02282 0.02321 0.02360 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04580 0.05312 0.05520 Eigenvalues --- 0.05719 0.06285 0.06315 0.07235 0.07520 Eigenvalues --- 0.08161 0.08303 0.09360 0.12648 0.14044 Eigenvalues --- 0.15100 0.15546 0.15859 0.15910 0.15979 Eigenvalues --- 0.15997 0.16008 0.16027 0.16040 0.16141 Eigenvalues --- 0.16559 0.16664 0.19599 0.21543 0.22032 Eigenvalues --- 0.22967 0.23202 0.23282 0.23636 0.23695 Eigenvalues --- 0.24022 0.24553 0.24883 0.24938 0.24945 Eigenvalues --- 0.25168 0.25322 0.25883 0.26080 0.26170 Eigenvalues --- 0.27883 0.31819 0.33155 0.33924 0.34403 Eigenvalues --- 0.34583 0.34925 0.35105 0.35273 0.35302 Eigenvalues --- 0.35317 0.35420 0.35473 0.35535 0.35850 Eigenvalues --- 0.36052 0.36117 0.36747 0.37366 0.40090 Eigenvalues --- 0.40994 0.41227 0.41857 0.42274 0.42545 Eigenvalues --- 0.43308 0.44045 0.45011 0.45345 0.45676 Eigenvalues --- 0.45823 0.46180 0.46634 0.47125 0.48643 Eigenvalues --- 0.48810 0.51258 0.52002 0.52313 0.53146 Eigenvalues --- 0.54015 0.54313 0.54658 0.56022 0.57365 Eigenvalues --- 0.60381 0.67409 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.60581949D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.63481749D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 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0.00005 0.19367 D82 -2.94987 0.00000 0.00000 0.00005 0.00005 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.398757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083838 7.408604 1.301442 3 9 0 3.023847 10.139020 4.855568 4 8 0 2.705910 5.902440 5.080487 5 1 0 1.752988 5.744111 5.047656 6 7 0 4.790322 6.209156 1.518914 7 7 0 4.790076 8.214286 2.570611 8 7 0 4.681790 7.206335 3.464342 9 7 0 1.891361 7.702493 8.786326 10 7 0 -0.112506 9.178035 15.967692 11 6 0 4.855794 7.563833 1.424001 12 6 0 4.670865 6.022906 2.818366 13 6 0 4.425360 7.483145 4.851303 14 6 0 2.925398 7.294826 5.180925 15 6 0 2.069768 8.089618 4.135556 16 6 0 1.313789 7.389156 3.191944 17 6 0 0.638656 8.094498 2.203730 18 6 0 0.638895 9.495170 2.177017 19 6 0 1.427197 10.145339 3.095515 20 6 0 2.153033 9.479386 4.039606 21 6 0 2.572271 7.821419 6.510674 22 6 0 2.210263 7.097098 7.635761 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215279 6.443648 12.212631 27 6 0 0.857639 6.921036 13.464298 28 6 0 0.557678 8.280370 13.629495 29 6 0 0.622538 9.153150 12.534082 30 6 0 0.980651 8.665575 11.286984 31 6 0 0.188210 8.776316 14.918945 32 1 0 4.962247 8.086594 0.483653 33 1 0 4.574556 5.079705 3.334969 34 1 0 1.295443 6.306365 3.159604 35 1 0 -0.023143 10.010626 1.482516 36 1 0 2.585214 8.898028 6.640208 37 1 0 1.578052 4.605300 10.009650 38 1 0 1.460697 5.391832 12.104709 39 1 0 0.813032 6.251919 14.317351 40 1 0 0.390571 10.204663 12.668828 41 1 0 1.034815 9.330054 10.431264 42 1 0 4.729541 8.509721 5.044913 43 1 0 5.000973 6.799666 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165636 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492058 4.578995 0.966543 0.000000 6 N 6.825976 5.024281 5.449543 4.138073 4.679068 7 N 6.491394 5.100485 3.470618 3.998482 4.632646 8 N 5.317805 5.237391 3.644850 2.866386 3.636325 9 N 2.607648 7.746694 4.761307 4.199633 4.222801 10 N 9.350051 14.772630 11.586177 11.713420 11.598236 11 C 7.237119 4.943590 4.665112 4.555449 5.105846 12 C 5.580273 5.179616 4.879063 2.998792 3.682590 13 C 4.263124 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097582 2.351114 3.640562 2.777575 2.518479 17 C 6.407893 1.344088 4.111137 4.165860 3.854085 18 C 7.147752 2.375444 3.643785 5.060671 4.853062 19 C 6.759382 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863965 2.956004 23 C 1.696514 8.524894 6.629816 4.442438 4.359706 24 C 2.562703 8.665314 6.088161 4.896624 4.846888 25 C 3.993159 9.902550 7.084263 6.353098 6.278001 26 C 4.687196 11.030544 8.429299 7.306324 7.219097 27 C 6.065417 12.208979 9.442357 8.645342 8.545564 28 C 6.766600 12.375477 9.301525 9.129895 9.028252 29 C 6.313869 11.389233 8.105418 8.394262 8.303375 30 C 5.003750 10.120483 6.907156 7.009425 6.932580 31 C 8.190932 13.688720 10.543688 10.554299 10.444383 32 H 8.269699 5.156687 5.204180 5.567088 6.051173 33 H 5.038782 5.591032 5.505778 2.686180 3.366894 34 H 4.796671 2.563223 4.533533 2.417098 2.022429 35 H 8.148655 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298026 7.699152 5.220276 5.094004 38 H 4.398593 11.097907 8.805071 7.151991 7.071883 39 H 6.757445 13.097947 10.465305 9.435295 9.331058 40 H 7.149424 11.715822 8.245331 9.025122 8.935041 41 H 4.950277 9.396649 5.974869 6.570533 6.508301 42 H 4.901819 6.196342 2.366403 3.300646 4.063062 43 H 3.913195 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029609 0.000000 10 N 15.544103 14.298457 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343648 13 C 3.586232 2.422630 1.437373 4.685475 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363523 15 C 4.217151 3.140807 2.837847 4.670263 12.080828 16 C 4.034564 3.626494 3.383941 5.632839 12.978988 17 C 4.610836 4.169320 4.327229 6.712191 13.826965 18 C 5.335291 4.362095 4.820889 6.961704 13.814771 19 C 5.412007 3.913240 4.400700 6.210336 12.999973 20 C 4.899345 3.272983 3.448522 5.075152 12.145069 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838779 2.308627 7.765167 24 C 8.852584 7.979641 7.010177 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277921 10.434696 9.440920 3.712324 4.831186 27 C 12.596228 11.653710 10.710026 4.854141 3.507450 28 C 12.995052 11.841303 11.022350 5.056574 2.592704 29 C 12.139664 10.840691 10.125602 4.214261 3.511493 30 C 10.768601 9.523158 8.776192 2.830232 4.833904 31 C 14.398978 13.189935 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862058 4.024864 3.517124 5.827889 13.201361 35 H 6.133673 5.251463 5.824781 7.895469 14.509359 36 H 6.190330 4.678732 4.164563 2.552755 9.713807 37 H 9.218657 8.870241 7.696729 3.344740 7.698451 38 H 11.127151 10.485706 9.398075 4.066484 5.633199 39 H 13.402263 12.556021 11.561402 5.818866 3.484594 40 H 12.634970 11.193356 10.589008 4.856650 3.491354 41 H 10.162372 8.782754 8.145466 2.467478 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966585 43 H 4.011318 3.242777 2.081802 4.627138 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573793 2.535531 1.567352 0.000000 16 C 3.962567 3.643647 3.527631 2.561685 1.397339 17 C 4.321323 4.574711 4.660743 3.838275 2.404175 18 C 4.698865 5.359546 5.053451 4.369562 2.803364 19 C 4.605802 5.252871 4.377105 3.836531 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581672 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218513 5.641420 4.738768 5.883239 24 C 8.974037 7.624603 5.689297 4.788989 5.792469 25 C 10.328735 9.050328 7.007731 6.153478 7.062422 26 C 11.441272 10.018499 8.097798 7.286556 8.287250 27 C 12.703038 11.343862 9.339609 8.545736 9.479466 28 C 12.959989 11.785371 9.625549 8.829254 9.615492 29 C 11.995011 10.981008 8.733583 7.926250 8.588412 30 C 10.654060 9.608271 7.394738 6.553239 7.256778 31 C 14.330735 13.194676 10.999234 10.223308 10.967830 32 H 1.081141 3.129632 4.441707 5.180735 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996809 34 H 4.155676 3.404449 3.747404 2.778408 2.175329 35 H 5.458411 6.302390 6.125852 5.454145 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654526 7.955480 6.557263 5.689066 6.847426 38 H 11.415857 9.845791 8.110162 7.328405 8.435427 39 H 13.575843 12.131034 10.206415 9.435254 10.422355 40 H 12.383793 11.525607 9.208685 8.423846 8.950410 41 H 9.942343 9.061694 6.785487 5.939908 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005128 22 C 4.542738 5.742100 6.165860 5.524382 4.314035 23 C 6.509107 7.736563 8.338007 7.848759 6.698773 24 C 6.612699 7.740271 8.114292 7.460825 6.338336 25 C 7.918078 8.963338 9.218852 8.503300 7.447998 26 C 9.070639 10.160508 10.505121 9.842217 8.768890 27 C 10.293127 11.323664 11.579151 10.873462 9.851295 28 C 10.502783 11.427564 11.517013 10.733075 9.795344 29 C 9.532316 10.384469 10.362724 9.524624 8.637417 30 C 8.201823 9.107612 9.154044 8.336023 7.386559 31 C 11.862280 12.741447 12.770145 11.966737 11.077674 32 H 4.597011 4.653189 4.852107 4.853538 4.740923 33 H 3.998327 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932129 2.699609 37 H 7.368908 8.601707 9.281324 8.861154 7.728437 38 H 9.135003 10.296094 10.773663 10.186389 9.068259 39 H 11.194586 12.254197 12.567288 11.893928 10.855607 40 H 9.929287 10.678606 10.518704 9.629456 8.837181 41 H 7.500178 8.329217 8.265386 7.391337 6.490455 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544527 4.959172 3.756523 2.422447 30 C 5.104801 4.159747 3.782086 2.477236 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489012 7.726911 9.826873 9.942855 11.273784 33 H 4.648789 5.306276 6.699934 7.282973 8.733570 34 H 3.892987 4.636608 6.310910 6.641696 8.012573 35 H 6.067221 7.165135 9.292822 9.037005 10.083757 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199332 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066317 4.656418 3.408449 40 H 6.954317 6.188700 5.904562 4.627130 3.408401 41 H 4.473340 3.765980 4.049543 2.664150 2.147983 42 H 2.697412 3.880046 6.081432 5.890113 7.081458 43 H 2.828946 3.538334 5.256491 5.446292 6.767963 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865458 12.852372 11.528239 33 H 9.589472 10.945742 11.504644 10.809028 9.434466 34 H 9.054423 10.332290 10.679870 9.820277 8.468724 35 H 11.375078 12.405017 12.283331 11.103571 9.947078 36 H 6.241203 7.311718 7.303598 6.217310 4.921503 37 H 2.892102 4.220926 5.258382 5.288544 4.298174 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245901 9.402212 9.547361 8.565579 7.282989 43 H 7.731364 8.995335 9.398639 8.628817 7.304439 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066844 4.876001 3.505429 0.000000 35 H 13.494659 5.436335 6.991738 4.274675 0.000000 36 H 8.619625 6.649201 5.427861 4.527122 5.885846 37 H 6.590159 10.691904 7.331812 7.063754 10.222201 38 H 4.581907 12.432680 9.311385 8.993253 11.677587 39 H 2.669250 14.558614 11.667728 11.168304 13.400003 40 H 2.672855 13.185785 11.440797 10.317018 11.195641 41 H 4.600288 10.766888 8.997368 7.879573 9.036733 42 H 10.871581 4.586750 3.835745 4.494686 6.126287 43 H 10.777100 5.160475 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589289 2.240910 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547367 6.311434 4.962533 4.303520 0.000000 41 H 4.118554 4.774532 4.300161 4.962437 2.487305 42 H 2.700720 7.058683 8.381366 10.315757 8.934404 43 H 3.403371 6.086124 7.641332 9.793935 9.193238 41 42 43 41 H 0.000000 42 H 6.583063 0.000000 43 H 6.829278 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410386 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159585645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709922778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000047 0.000028 -0.000016 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000000030 0.000000004 2 9 -0.000000467 -0.000000436 0.000000214 3 9 -0.000000731 0.000000152 -0.000000085 4 8 0.000000112 0.000000055 -0.000000084 5 1 0.000000262 -0.000000074 0.000000035 6 7 -0.000000248 0.000000549 -0.000000301 7 7 -0.000000555 0.000000518 -0.000000262 8 7 -0.000000302 0.000000495 -0.000000270 9 7 0.000000187 -0.000000057 -0.000000056 10 7 0.000000515 -0.000000485 0.000000233 11 6 -0.000000452 0.000000632 -0.000000267 12 6 -0.000000012 0.000000545 -0.000000164 13 6 -0.000000174 0.000000416 -0.000000173 14 6 -0.000000035 0.000000331 -0.000000083 15 6 -0.000000350 -0.000000121 0.000000076 16 6 -0.000000313 -0.000000107 0.000000048 17 6 -0.000000551 -0.000000363 0.000000136 18 6 -0.000000815 -0.000000225 0.000000169 19 6 -0.000000865 -0.000000192 0.000000072 20 6 -0.000000650 0.000000086 0.000000017 21 6 -0.000000131 0.000000059 -0.000000096 22 6 0.000000134 0.000000079 0.000000045 23 6 0.000000658 -0.000000072 0.000000003 24 6 0.000000410 -0.000000129 0.000000133 25 6 0.000000444 -0.000000182 0.000000067 26 6 0.000000741 -0.000000228 0.000000055 27 6 0.000000718 -0.000000244 0.000000167 28 6 0.000000486 -0.000000354 0.000000149 29 6 0.000000200 -0.000000322 0.000000188 30 6 0.000000194 -0.000000275 0.000000105 31 6 0.000000513 -0.000000453 0.000000144 32 1 -0.000000701 0.000000591 -0.000000269 33 1 0.000000164 0.000000517 -0.000000212 34 1 -0.000000091 -0.000000168 0.000000089 35 1 -0.000001013 -0.000000446 0.000000223 36 1 -0.000000292 0.000000087 -0.000000044 37 1 0.000000897 -0.000000159 0.000000057 38 1 0.000000928 -0.000000169 0.000000056 39 1 0.000000964 -0.000000300 0.000000111 40 1 0.000000007 -0.000000394 0.000000168 41 1 -0.000000024 -0.000000241 0.000000107 42 1 -0.000000353 0.000000516 -0.000000250 43 1 0.000000030 0.000000599 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 121 DE= 2.32D-11 DEPred=-5.40D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.79118138D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 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-3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00003 -0.00003 -2.96712 D80 0.17260 -0.00000 0.00000 -0.00003 -0.00003 0.17257 D81 0.19367 -0.00000 0.00000 -0.00003 -0.00003 0.19364 D82 -2.94982 -0.00000 0.00000 -0.00003 -0.00003 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.926456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767732 2 9 0 -0.083847 7.408589 1.301453 3 9 0 3.023841 10.139020 4.855565 4 8 0 2.705923 5.902439 5.080488 5 1 0 1.753002 5.744105 5.047657 6 7 0 4.790328 6.209165 1.518911 7 7 0 4.790073 8.214295 2.570608 8 7 0 4.681793 7.206343 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178041 15.967688 11 6 0 4.855794 7.563842 1.423998 12 6 0 4.670874 6.022914 2.818363 13 6 0 4.425365 7.483152 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313788 7.389148 3.191950 17 6 0 0.638648 8.094487 2.203738 18 6 0 0.638880 9.495159 2.177026 19 6 0 1.427183 10.145331 3.095520 20 6 0 2.153026 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215245 6.443642 12.212624 27 6 0 0.857604 6.921032 13.464290 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622569 9.153157 12.534085 30 6 0 0.980682 8.665580 11.286988 31 6 0 0.188209 8.776320 14.918942 32 1 0 4.962244 8.086604 0.483649 33 1 0 4.574569 5.079713 3.334966 34 1 0 1.295446 6.306357 3.159610 35 1 0 -0.023165 10.010612 1.482529 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460635 5.391821 12.104699 39 1 0 0.812971 6.251911 14.317339 40 1 0 0.390628 10.204675 12.668835 41 1 0 1.034871 9.330063 10.431272 42 1 0 4.729542 8.509729 5.044909 43 1 0 5.000982 6.799675 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825981 5.024290 5.449542 4.138074 4.679068 7 N 6.491397 5.100491 3.470616 3.998482 4.632646 8 N 5.317809 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586174 11.713422 11.598237 11 C 7.237123 4.943599 4.665110 4.555451 5.105846 12 C 5.580278 5.179621 4.879061 2.998793 3.682589 13 C 4.263129 5.739334 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278001 26 C 4.687197 11.030522 8.429303 7.306326 7.219092 27 C 6.065418 12.208958 9.442360 8.645343 8.545561 28 C 6.766601 12.375464 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105412 8.394263 8.303380 30 C 5.003751 10.120482 6.907150 7.009426 6.932586 31 C 8.190933 13.688707 10.543685 10.554300 10.444384 32 H 8.269703 5.156698 5.204178 5.567089 6.051173 33 H 5.038788 5.591036 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298013 7.699152 5.220276 5.094002 38 H 4.398593 11.097878 8.805081 7.151994 7.071875 39 H 6.757445 13.097919 10.465310 9.435296 9.331052 40 H 7.149426 11.715827 8.245320 9.025123 8.935049 41 H 4.950278 9.396658 5.974857 6.570534 6.508311 42 H 4.901824 6.196344 2.366401 3.300646 4.063062 43 H 3.913203 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670259 12.080823 16 C 4.034570 3.626498 3.383943 5.632833 12.978981 17 C 4.610843 4.169325 4.327232 6.712183 13.826953 18 C 5.335297 4.362100 4.820892 6.961696 13.814757 19 C 5.412010 3.913242 4.400701 6.210329 12.999962 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434706 9.440931 3.712326 4.831186 27 C 12.596236 11.653719 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840684 10.125596 4.214259 3.511493 30 C 10.768599 9.523151 8.776186 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862064 4.024868 3.517127 5.827884 13.201355 35 H 6.133681 5.251469 5.824785 7.895459 14.509341 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698455 38 H 11.127166 10.485724 9.398094 4.066489 5.633198 39 H 13.402275 12.556034 11.561416 5.818868 3.484594 40 H 12.634963 11.193343 10.588997 4.856647 3.491354 41 H 10.162364 8.782740 8.145452 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962573 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806895 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624607 5.689301 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441281 10.018510 8.097812 7.286559 8.287245 27 C 12.703046 11.343871 9.339620 8.545738 9.479460 28 C 12.959990 11.785374 9.625551 8.829253 9.615487 29 C 11.995006 10.981005 8.733577 7.926248 8.588408 30 C 10.654056 9.608268 7.394732 6.553237 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155683 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557268 5.689066 6.847421 38 H 11.415873 9.845809 8.110184 7.328411 8.435421 39 H 13.575855 12.131047 10.206431 9.435258 10.422348 40 H 12.383783 11.525599 9.208672 8.423841 8.950408 41 H 9.942333 9.061685 6.785471 5.939903 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742094 6.165853 5.524377 4.314032 23 C 6.509099 7.736553 8.337996 7.848752 6.698768 24 C 6.612692 7.740261 8.114282 7.460817 6.338332 25 C 7.918070 8.963328 9.218840 8.503291 7.447993 26 C 9.070627 10.160490 10.505103 9.842206 8.768885 27 C 10.293115 11.323647 11.579132 10.873450 9.851290 28 C 10.502775 11.427553 11.517000 10.733065 9.795338 29 C 9.532314 10.384465 10.362717 9.524617 8.637411 30 C 8.201822 9.107610 9.154040 8.336017 7.386554 31 C 11.862273 12.741436 12.770131 11.966727 11.077667 32 H 4.597017 4.653198 4.852116 4.853544 4.740926 33 H 3.998330 5.085274 6.027159 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699607 37 H 7.368900 8.601696 9.281313 8.861146 7.728433 38 H 9.134987 10.296072 10.773642 10.186377 9.068255 39 H 11.194571 12.254175 12.567266 11.893914 10.855601 40 H 9.929288 10.678607 10.518702 9.629451 8.837175 41 H 7.500182 8.329223 8.265388 7.391335 6.490450 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306278 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199339 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081463 43 H 2.828948 3.538339 5.256499 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663955 13.865459 12.852366 11.528234 33 H 9.589483 10.945752 11.504648 10.809026 9.434465 34 H 9.054411 10.332278 10.679863 9.820276 8.468724 35 H 11.375055 12.404993 12.283315 11.103562 9.947072 36 H 6.241207 7.311721 7.303596 6.217304 4.921497 37 H 2.892100 4.220926 5.258385 5.288549 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245917 9.402225 9.547363 8.565570 7.282979 43 H 7.731383 8.995352 9.398644 8.628812 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876008 3.505432 0.000000 35 H 13.494641 5.436347 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885843 37 H 6.590163 10.691907 7.331817 7.063746 10.222187 38 H 4.581906 12.432695 9.311402 8.993235 11.677559 39 H 2.669250 14.558624 11.667741 11.168288 13.399974 40 H 2.672855 13.185774 11.440791 10.317022 11.195639 41 H 4.600288 10.766877 8.997361 7.879579 9.036736 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240901 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381392 10.315776 8.934387 43 H 3.403370 6.086132 7.641363 9.793958 9.193224 41 42 43 41 H 0.000000 42 H 6.583042 0.000000 43 H 6.829260 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159437876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709775307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000026 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3142 3017. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 0.000000015 -0.000000016 2 9 -0.000000493 -0.000000445 0.000000203 3 9 -0.000000714 0.000000194 -0.000000070 4 8 0.000000203 0.000000141 -0.000000045 5 1 0.000000186 -0.000000079 0.000000033 6 7 -0.000000194 0.000000553 -0.000000233 7 7 -0.000000517 0.000000562 -0.000000236 8 7 -0.000000220 0.000000534 -0.000000225 9 7 0.000000136 -0.000000056 0.000000057 10 7 0.000000519 -0.000000498 0.000000215 11 6 -0.000000539 0.000000551 -0.000000245 12 6 -0.000000090 0.000000523 -0.000000263 13 6 -0.000000169 0.000000480 -0.000000219 14 6 -0.000000128 0.000000106 -0.000000069 15 6 -0.000000374 0.000000032 -0.000000030 16 6 -0.000000295 -0.000000174 0.000000098 17 6 -0.000000535 -0.000000263 0.000000152 18 6 -0.000000834 -0.000000316 0.000000146 19 6 -0.000000886 -0.000000141 0.000000073 20 6 -0.000000650 -0.000000020 0.000000004 21 6 -0.000000065 0.000000087 -0.000000023 22 6 0.000000186 -0.000000021 -0.000000031 23 6 0.000000666 -0.000000100 0.000000042 24 6 0.000000423 -0.000000118 0.000000029 25 6 0.000000452 -0.000000199 0.000000088 26 6 0.000000728 -0.000000207 0.000000093 27 6 0.000000762 -0.000000302 0.000000103 28 6 0.000000483 -0.000000345 0.000000157 29 6 0.000000197 -0.000000337 0.000000137 30 6 0.000000183 -0.000000252 0.000000113 31 6 0.000000499 -0.000000423 0.000000198 32 1 -0.000000698 0.000000593 -0.000000256 33 1 0.000000185 0.000000501 -0.000000238 34 1 -0.000000087 -0.000000164 0.000000072 35 1 -0.000000992 -0.000000428 0.000000209 36 1 -0.000000293 0.000000091 -0.000000030 37 1 0.000000902 -0.000000119 0.000000039 38 1 0.000000938 -0.000000155 0.000000059 39 1 0.000000966 -0.000000301 0.000000127 40 1 -0.000000004 -0.000000376 0.000000174 41 1 -0.000000033 -0.000000242 0.000000108 42 1 -0.000000365 0.000000538 -0.000000231 43 1 0.000000029 0.000000581 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000992 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000010 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -3.46D-11 DEPred=-1.93D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.08457451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00003 0.00003 -2.96709 D80 0.17257 0.00000 0.00000 0.00003 0.00003 0.17261 D81 0.19364 0.00000 0.00000 0.00004 0.00004 0.19368 D82 -2.94985 0.00000 0.00000 0.00004 0.00004 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.577647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083839 7.408608 1.301441 3 9 0 3.023850 10.139019 4.855568 4 8 0 2.705907 5.902440 5.080486 5 1 0 1.752986 5.744113 5.047656 6 7 0 4.790321 6.209154 1.518914 7 7 0 4.790077 8.214284 2.570612 8 7 0 4.681790 7.206332 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112507 9.178034 15.967692 11 6 0 4.855796 7.563831 1.424002 12 6 0 4.670863 6.022904 2.818366 13 6 0 4.425360 7.483143 4.851303 14 6 0 2.925397 7.294826 5.180925 15 6 0 2.069769 8.089619 4.135556 16 6 0 1.313788 7.389158 3.191943 17 6 0 0.638657 8.094501 2.203729 18 6 0 0.638898 9.495173 2.177017 19 6 0 1.427200 10.145341 3.095515 20 6 0 2.153036 9.479387 4.039606 21 6 0 2.572270 7.821419 6.510674 22 6 0 2.210263 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399412 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215287 6.443649 12.212633 27 6 0 0.857647 6.921037 13.464300 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622529 9.153148 12.534081 30 6 0 0.980643 8.665573 11.286983 31 6 0 0.188210 8.776315 14.918945 32 1 0 4.962251 8.086592 0.483654 33 1 0 4.574552 5.079703 3.334969 34 1 0 1.295440 6.306367 3.159604 35 1 0 -0.023140 10.010631 1.482517 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578052 4.605301 10.009650 38 1 0 1.460713 5.391835 12.104712 39 1 0 0.813047 6.251921 14.317354 40 1 0 0.390556 10.204660 12.668825 41 1 0 1.034801 9.330051 10.431261 42 1 0 4.729542 8.509718 5.044913 43 1 0 5.000972 6.799662 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165637 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492059 4.578996 0.966543 0.000000 6 N 6.825976 5.024283 5.449543 4.138074 4.679070 7 N 6.491393 5.100487 3.470618 3.998482 4.632647 8 N 5.317804 5.237391 3.644849 2.866386 3.636326 9 N 2.607649 7.746694 4.761308 4.199633 4.222801 10 N 9.350051 14.772630 11.586178 11.713420 11.598235 11 C 7.237119 4.943592 4.665112 4.555450 5.105848 12 C 5.580273 5.179617 4.879063 2.998792 3.682590 13 C 4.263123 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097583 2.351114 3.640562 2.777575 2.518480 17 C 6.407894 1.344088 4.111137 4.165860 3.854086 18 C 7.147753 2.375444 3.643785 5.060671 4.853063 19 C 6.759383 3.604392 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863966 2.956003 23 C 1.696514 8.524896 6.629816 4.442438 4.359706 24 C 2.562703 8.665315 6.088161 4.896624 4.846888 25 C 3.993159 9.902551 7.084263 6.353098 6.278000 26 C 4.687196 11.030548 8.429298 7.306324 7.219097 27 C 6.065417 12.208982 9.442357 8.645342 8.545564 28 C 6.766600 12.375477 9.301526 9.129895 9.028251 29 C 6.313869 11.389230 8.105421 8.394262 8.303373 30 C 5.003750 10.120480 6.907158 7.009425 6.932578 31 C 8.190932 13.688719 10.543689 10.554299 10.444382 32 H 8.269700 5.156691 5.204180 5.567089 6.051175 33 H 5.038781 5.591032 5.505777 2.686179 3.366894 34 H 4.796672 2.563223 4.533533 2.417098 2.022429 35 H 8.148657 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298028 7.699152 5.220277 5.094004 38 H 4.398593 11.097913 8.805069 7.151991 7.071885 39 H 6.757445 13.097951 10.465304 9.435295 9.331059 40 H 7.149424 11.715817 8.245334 9.025122 8.935038 41 H 4.950276 9.396644 5.974872 6.570533 6.508298 42 H 4.901818 6.196342 2.366402 3.300646 4.063062 43 H 3.913193 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794351 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670263 12.080828 16 C 4.034566 3.626496 3.383941 5.632839 12.978988 17 C 4.610838 4.169322 4.327229 6.712191 13.826965 18 C 5.335292 4.362097 4.820889 6.961704 13.814771 19 C 5.412007 3.913240 4.400700 6.210336 12.999973 20 C 4.899346 3.272983 3.448522 5.075152 12.145070 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838778 2.308627 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277920 10.434694 9.440917 3.712324 4.831186 27 C 12.596227 11.653709 10.710024 4.854140 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139666 10.840694 10.125604 4.214262 3.511493 30 C 10.768603 9.523160 8.776194 2.830233 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862060 4.024866 3.517124 5.827889 13.201360 35 H 6.133674 5.251464 5.824782 7.895469 14.509359 36 H 6.190330 4.678733 4.164563 2.552755 9.713808 37 H 9.218656 8.870240 7.696728 3.344740 7.698450 38 H 11.127148 10.485702 9.398071 4.066483 5.633199 39 H 13.402262 12.556019 11.561399 5.818866 3.484594 40 H 12.634972 11.193360 10.589011 4.856651 3.491354 41 H 10.162375 8.782759 8.145469 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966586 43 H 4.011318 3.242777 2.081802 4.627137 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643647 3.527631 2.561685 1.397339 17 C 4.321325 4.574712 4.660743 3.838275 2.404175 18 C 4.698867 5.359546 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218513 5.641419 4.738768 5.883240 24 C 8.974038 7.624603 5.689296 4.788989 5.792470 25 C 10.328735 9.050328 7.007730 6.153478 7.062422 26 C 11.441271 10.018497 8.097796 7.286556 8.287251 27 C 12.703037 11.343860 9.339607 8.545736 9.479466 28 C 12.959989 11.785371 9.625549 8.829254 9.615492 29 C 11.995013 10.981009 8.733585 7.926251 8.588412 30 C 10.654062 9.608273 7.394741 6.553240 7.256778 31 C 14.330735 13.194676 10.999234 10.223308 10.967830 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155678 3.404449 3.747405 2.778408 2.175329 35 H 5.458413 6.302391 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681881 37 H 9.654526 7.955480 6.557262 5.689066 6.847426 38 H 11.415854 9.845788 8.110157 7.328403 8.435427 39 H 13.575842 12.131032 10.206412 9.435254 10.422356 40 H 12.383796 11.525609 9.208689 8.423847 8.950410 41 H 9.942347 9.061697 6.785491 5.939909 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031895 4.286620 3.005127 22 C 4.542739 5.742100 6.165860 5.524382 4.314035 23 C 6.509108 7.736565 8.338008 7.848760 6.698773 24 C 6.612699 7.740272 8.114293 7.460825 6.338337 25 C 7.918078 8.963338 9.218852 8.503300 7.447999 26 C 9.070641 10.160510 10.505123 9.842218 8.768891 27 C 10.293129 11.323666 11.579153 10.873464 9.851296 28 C 10.502783 11.427564 11.517013 10.733076 9.795345 29 C 9.532315 10.384467 10.362722 9.524624 8.637418 30 C 8.201822 9.107610 9.154043 8.336022 7.386560 31 C 11.862280 12.741447 12.770145 11.966738 11.077674 32 H 4.597013 4.653192 4.852110 4.853540 4.740925 33 H 3.998327 5.085271 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368909 8.601708 9.281326 8.861155 7.728438 38 H 9.135006 10.296098 10.773666 10.186391 9.068259 39 H 11.194589 12.254200 12.567291 11.893930 10.855608 40 H 9.929285 10.678603 10.518702 9.629456 8.837182 41 H 7.500175 8.329213 8.265383 7.391336 6.490455 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104802 4.159748 3.782086 2.477235 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826873 9.942856 11.273785 33 H 4.648789 5.306275 6.699933 7.282972 8.733570 34 H 3.892987 4.636608 6.310911 6.641696 8.012573 35 H 6.067221 7.165135 9.292823 9.037006 10.083757 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199331 4.841619 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656417 3.408449 40 H 6.954319 6.188700 5.904561 4.627130 3.408401 41 H 4.473342 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880046 6.081430 5.890113 7.081458 43 H 2.828947 3.538333 5.256489 5.446290 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422075 13.663947 13.865459 12.852374 11.528241 33 H 9.589470 10.945740 11.504643 10.809029 9.434467 34 H 9.054425 10.332291 10.679869 9.820275 8.468722 35 H 11.375080 12.405019 12.283331 11.103569 9.947076 36 H 6.241202 7.311718 7.303598 6.217311 4.921504 37 H 2.892102 4.220926 5.258381 5.288543 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245898 9.402210 9.547361 8.565582 7.282992 43 H 7.731360 8.995332 9.398638 8.628820 7.304442 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066844 4.876003 3.505428 0.000000 35 H 13.494659 5.436339 6.991738 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885845 37 H 6.590159 10.691904 7.331810 7.063755 10.222202 38 H 4.581907 12.432678 9.311381 8.993256 11.677591 39 H 2.669250 14.558612 11.667725 11.168307 13.400006 40 H 2.672855 13.185788 11.440799 10.317015 11.195637 41 H 4.600288 10.766891 8.997370 7.879569 9.036728 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777100 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589287 2.240912 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547369 6.311432 4.962533 4.303520 0.000000 41 H 4.118557 4.774531 4.300161 4.962437 2.487305 42 H 2.700721 7.058681 8.381360 10.315753 8.934409 43 H 3.403372 6.086122 7.641325 9.793930 9.193243 41 42 43 41 H 0.000000 42 H 6.583070 0.000000 43 H 6.829284 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410386 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159011194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709348348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1193 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2839 1719. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000000003 0.000000022 2 9 -0.000000481 -0.000000445 0.000000208 3 9 -0.000000701 0.000000178 -0.000000063 4 8 0.000000136 0.000000098 -0.000000066 5 1 0.000000228 -0.000000084 0.000000031 6 7 -0.000000252 0.000000566 -0.000000273 7 7 -0.000000549 0.000000529 -0.000000251 8 7 -0.000000273 0.000000518 -0.000000247 9 7 0.000000173 -0.000000027 -0.000000028 10 7 0.000000517 -0.000000491 0.000000218 11 6 -0.000000463 0.000000586 -0.000000262 12 6 -0.000000019 0.000000535 -0.000000208 13 6 -0.000000184 0.000000451 -0.000000194 14 6 -0.000000050 0.000000256 -0.000000086 15 6 -0.000000356 -0.000000085 0.000000051 16 6 -0.000000300 -0.000000144 0.000000076 17 6 -0.000000541 -0.000000329 0.000000138 18 6 -0.000000826 -0.000000259 0.000000155 19 6 -0.000000881 -0.000000141 0.000000062 20 6 -0.000000669 0.000000025 0.000000009 21 6 -0.000000103 0.000000083 -0.000000084 22 6 0.000000144 0.000000012 0.000000026 23 6 0.000000663 -0.000000097 0.000000001 24 6 0.000000420 -0.000000153 0.000000092 25 6 0.000000443 -0.000000190 0.000000085 26 6 0.000000729 -0.000000224 0.000000073 27 6 0.000000724 -0.000000264 0.000000140 28 6 0.000000480 -0.000000353 0.000000166 29 6 0.000000209 -0.000000329 0.000000179 30 6 0.000000197 -0.000000258 0.000000106 31 6 0.000000512 -0.000000445 0.000000158 32 1 -0.000000702 0.000000592 -0.000000260 33 1 0.000000176 0.000000510 -0.000000224 34 1 -0.000000090 -0.000000161 0.000000080 35 1 -0.000001008 -0.000000439 0.000000219 36 1 -0.000000294 0.000000087 -0.000000037 37 1 0.000000899 -0.000000132 0.000000046 38 1 0.000000923 -0.000000162 0.000000056 39 1 0.000000959 -0.000000299 0.000000112 40 1 0.000000008 -0.000000383 0.000000170 41 1 -0.000000021 -0.000000238 0.000000107 42 1 -0.000000359 0.000000518 -0.000000243 43 1 0.000000031 0.000000592 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000015 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 2.82D-11 DEPred=-2.58D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.05219619D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00005 -0.00005 -2.96714 D80 0.17261 -0.00000 0.00000 -0.00005 -0.00005 0.17256 D81 0.19368 -0.00000 0.00000 -0.00006 -0.00006 0.19362 D82 -2.94981 -0.00000 0.00000 -0.00006 -0.00006 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 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 0.000038 0.000004 NO Predicted change in Energy=-6.481843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190908 5.320774 7.767732 2 9 0 -0.083851 7.408578 1.301460 3 9 0 3.023835 10.139020 4.855564 4 8 0 2.705932 5.902438 5.080489 5 1 0 1.753012 5.744101 5.047657 6 7 0 4.790332 6.209171 1.518909 7 7 0 4.790070 8.214301 2.570605 8 7 0 4.681795 7.206349 3.464336 9 7 0 1.891365 7.702490 8.786325 10 7 0 -0.112506 9.178045 15.967686 11 6 0 4.855793 7.563849 1.423995 12 6 0 4.670880 6.022920 2.818361 13 6 0 4.425368 7.483157 4.851298 14 6 0 2.925408 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313787 7.389142 3.191953 17 6 0 0.638643 8.094478 2.203743 18 6 0 0.638870 9.495150 2.177031 19 6 0 1.427172 10.145326 3.095523 20 6 0 2.153021 9.479379 4.039609 21 6 0 2.572279 7.821417 6.510675 22 6 0 2.210272 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215219 6.443638 12.212620 27 6 0 0.857579 6.921029 13.464285 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622592 9.153162 12.534088 30 6 0 0.980705 8.665584 11.286991 31 6 0 0.188209 8.776323 14.918940 32 1 0 4.962239 8.086610 0.483647 33 1 0 4.574579 5.079718 3.334965 34 1 0 1.295449 6.306351 3.159614 35 1 0 -0.023179 10.010601 1.482536 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578061 4.605297 10.009649 38 1 0 1.460589 5.391812 12.104691 39 1 0 0.812927 6.251905 14.317330 40 1 0 0.390670 10.204684 12.668840 41 1 0 1.034912 9.330070 10.431278 42 1 0 4.729541 8.509735 5.044907 43 1 0 5.000989 6.799683 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165622 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825983 5.024293 5.449541 4.138075 4.679068 7 N 6.491399 5.100493 3.470614 3.998482 4.632645 8 N 5.317812 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746681 4.761307 4.199634 4.222803 10 N 9.350054 14.772611 11.586171 11.713422 11.598239 11 C 7.237126 4.943603 4.665109 4.555451 5.105845 12 C 5.580282 5.179624 4.879061 2.998793 3.682588 13 C 4.263132 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097572 2.351114 3.640562 2.777575 2.518475 17 C 6.407881 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375444 3.643785 5.060671 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744138 4.200557 2.863967 2.956005 23 C 1.696514 8.524875 6.629816 4.442439 4.359704 24 C 2.562703 8.665297 6.088162 4.896626 4.846888 25 C 3.993160 9.902531 7.084262 6.353100 6.278002 26 C 4.687197 11.030508 8.429306 7.306327 7.219090 27 C 6.065418 12.208944 9.442362 8.645344 8.545559 28 C 6.766602 12.375457 9.301521 9.129898 9.028254 29 C 6.313871 11.389231 8.105406 8.394264 8.303384 30 C 5.003752 10.120484 6.907145 7.009426 6.932590 31 C 8.190934 13.688700 10.543683 10.554301 10.444386 32 H 8.269705 5.156702 5.204177 5.567090 6.051172 33 H 5.038792 5.591038 5.505775 2.686180 3.366892 34 H 4.796662 2.563223 4.533533 2.417099 2.022424 35 H 8.148641 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151798 2.217522 3.379474 3.629880 37 H 2.431806 9.298005 7.699152 5.220276 5.094000 38 H 4.398594 11.097858 8.805088 7.151996 7.071870 39 H 6.757446 13.097900 10.465314 9.435297 9.331048 40 H 7.149427 11.715832 8.245311 9.025123 8.935055 41 H 4.950279 9.396667 5.974848 6.570534 6.508319 42 H 4.901827 6.196345 2.366401 3.300646 4.063061 43 H 3.913208 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670257 12.080819 16 C 4.034572 3.626500 3.383945 5.632830 12.978977 17 C 4.610846 4.169327 4.327233 6.712179 13.826947 18 C 5.335300 4.362102 4.820893 6.961691 13.814749 19 C 5.412012 3.913243 4.400702 6.210326 12.999955 20 C 4.899347 3.272984 3.448522 5.075146 12.145058 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793039 4.849860 1.338656 8.896439 23 C 8.476240 7.957150 6.838787 2.308627 7.765170 24 C 8.852590 7.979646 7.010183 1.343711 6.858038 25 C 10.272618 9.277849 8.369647 2.435455 5.388488 26 C 11.277937 10.434713 9.440939 3.712328 4.831186 27 C 12.596242 11.653724 10.710042 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056574 2.592703 29 C 12.139659 10.840679 10.125592 4.214257 3.511493 30 C 10.768596 9.523145 8.776182 2.830227 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862067 4.024870 3.517128 5.827881 13.201352 35 H 6.133684 5.251471 5.824787 7.895454 14.509332 36 H 6.190329 4.678730 4.164561 2.552755 9.713803 37 H 9.218664 8.870247 7.696736 3.344740 7.698458 38 H 11.127177 10.485737 9.398109 4.066492 5.633198 39 H 13.402282 12.556043 11.561426 5.818870 3.484595 40 H 12.634957 11.193333 10.588988 4.856644 3.491354 41 H 10.162358 8.782729 8.145442 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966586 43 H 4.011318 3.242777 2.081802 4.627145 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962575 3.643653 3.527633 2.561685 1.397339 17 C 4.321334 4.574718 4.660745 3.838275 2.404175 18 C 4.698875 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252874 4.377107 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515051 3.578956 2.564514 3.640911 23 C 8.806898 7.218522 5.641429 4.738769 5.883231 24 C 8.974042 7.624610 5.689305 4.788991 5.792463 25 C 10.328739 9.050335 7.007737 6.153478 7.062415 26 C 11.441287 10.018517 8.097821 7.286562 8.287241 27 C 12.703051 11.343878 9.339628 8.545740 9.479456 28 C 12.959990 11.785376 9.625553 8.829253 9.615484 29 C 11.995002 10.981002 8.733572 7.926246 8.588406 30 C 10.654052 9.608265 7.394726 6.553234 7.256774 31 C 14.330735 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155685 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302398 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654532 7.955489 6.557272 5.689066 6.847418 38 H 11.415884 9.845821 8.110200 7.328416 8.435417 39 H 13.575863 12.131056 10.206443 9.435261 10.422344 40 H 12.383775 11.525593 9.208662 8.423837 8.950406 41 H 9.942324 9.061678 6.785459 5.939898 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165850 5.524374 4.314030 23 C 6.509094 7.736547 8.337990 7.848747 6.698766 24 C 6.612687 7.740256 8.114276 7.460813 6.338330 25 C 7.918066 8.963322 9.218834 8.503286 7.447990 26 C 9.070618 10.160479 10.505092 9.842198 8.768882 27 C 10.293107 11.323635 11.579121 10.873442 9.851286 28 C 10.502771 11.427547 11.516993 10.733059 9.795334 29 C 9.532314 10.384464 10.362715 9.524613 8.637407 30 C 8.201822 9.107610 9.154038 8.336013 7.386551 31 C 11.862269 12.741430 12.770124 11.966720 11.077663 32 H 4.597019 4.653201 4.852119 4.853546 4.740926 33 H 3.998331 5.085276 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368895 8.601689 9.281307 8.861141 7.728430 38 H 9.134976 10.296057 10.773628 10.186370 9.068253 39 H 11.194561 12.254160 12.567252 11.893905 10.855597 40 H 9.929291 10.678611 10.518703 9.629448 8.837171 41 H 7.500187 8.329229 8.265392 7.391334 6.490447 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742947 6.616580 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306280 6.699943 7.282981 8.733578 34 H 3.892985 4.636602 6.310898 6.641686 8.012563 35 H 6.067216 7.165123 9.292801 9.036986 10.083734 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199344 4.841628 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954307 6.188695 5.904567 4.627129 3.408401 41 H 4.473328 3.765974 4.049548 2.664149 2.147983 42 H 2.697413 3.880051 6.081441 5.890121 7.081465 43 H 2.828948 3.538342 5.256506 5.446304 6.767975 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422090 13.663959 13.865459 12.852362 11.528230 33 H 9.589490 10.945759 11.504650 10.809025 9.434463 34 H 9.054402 10.332270 10.679860 9.820277 8.468726 35 H 11.375041 12.404979 12.283306 11.103559 9.947070 36 H 6.241209 7.311722 7.303595 6.217300 4.921493 37 H 2.892098 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245928 9.402234 9.547364 8.565563 7.282972 43 H 7.731397 8.995363 9.398647 8.628806 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066835 4.876010 3.505434 0.000000 35 H 13.494632 5.436351 6.991743 4.274674 0.000000 36 H 8.619621 6.649201 5.427860 4.527121 5.885842 37 H 6.590166 10.691909 7.331821 7.063741 10.222179 38 H 4.581906 12.432706 9.311414 8.993224 11.677541 39 H 2.669250 14.558631 11.667750 11.168278 13.399956 40 H 2.672855 13.185766 11.440787 10.317026 11.195640 41 H 4.600288 10.766869 8.997355 7.879586 9.036740 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589303 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547351 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962436 2.487304 42 H 2.700718 7.058692 8.381411 10.315789 8.934373 43 H 3.403369 6.086138 7.641386 9.793975 9.193213 41 42 43 41 H 0.000000 42 H 6.583026 0.000000 43 H 6.829246 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159584555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709922151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000051 -0.000030 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1190 808. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 0.000000019 -0.000000032 2 9 -0.000000489 -0.000000437 0.000000213 3 9 -0.000000694 0.000000219 -0.000000052 4 8 0.000000245 0.000000161 -0.000000039 5 1 0.000000147 -0.000000081 0.000000033 6 7 -0.000000165 0.000000554 -0.000000219 7 7 -0.000000508 0.000000574 -0.000000225 8 7 -0.000000194 0.000000550 -0.000000219 9 7 0.000000125 -0.000000075 0.000000088 10 7 0.000000525 -0.000000505 0.000000198 11 6 -0.000000572 0.000000531 -0.000000234 12 6 -0.000000124 0.000000518 -0.000000280 13 6 -0.000000167 0.000000495 -0.000000242 14 6 -0.000000147 0.000000050 -0.000000070 15 6 -0.000000369 0.000000040 -0.000000042 16 6 -0.000000311 -0.000000190 0.000000083 17 6 -0.000000531 -0.000000230 0.000000158 18 6 -0.000000838 -0.000000357 0.000000143 19 6 -0.000000906 -0.000000123 0.000000058 20 6 -0.000000658 -0.000000037 -0.000000011 21 6 -0.000000051 0.000000087 0.000000005 22 6 0.000000192 -0.000000033 -0.000000015 23 6 0.000000670 -0.000000102 0.000000056 24 6 0.000000430 -0.000000090 -0.000000039 25 6 0.000000455 -0.000000209 0.000000094 26 6 0.000000721 -0.000000200 0.000000105 27 6 0.000000776 -0.000000329 0.000000082 28 6 0.000000489 -0.000000358 0.000000142 29 6 0.000000200 -0.000000332 0.000000112 30 6 0.000000182 -0.000000245 0.000000105 31 6 0.000000479 -0.000000395 0.000000259 32 1 -0.000000697 0.000000595 -0.000000254 33 1 0.000000189 0.000000490 -0.000000243 34 1 -0.000000083 -0.000000165 0.000000071 35 1 -0.000000984 -0.000000423 0.000000209 36 1 -0.000000293 0.000000095 -0.000000027 37 1 0.000000901 -0.000000113 0.000000039 38 1 0.000000942 -0.000000155 0.000000059 39 1 0.000000964 -0.000000302 0.000000135 40 1 -0.000000007 -0.000000367 0.000000179 41 1 -0.000000034 -0.000000245 0.000000112 42 1 -0.000000367 0.000000549 -0.000000224 43 1 0.000000029 0.000000572 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.82D-11 DEPred=-6.48D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.00886706D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92979 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00004 0.00004 -2.96710 D80 0.17256 0.00000 0.00000 0.00004 0.00004 0.17260 D81 0.19362 0.00000 0.00000 0.00004 0.00004 0.19366 D82 -2.94987 0.00000 0.00000 0.00004 0.00004 -2.94983 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.740631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320776 7.767731 2 9 0 -0.083841 7.408600 1.301445 3 9 0 3.023845 10.139020 4.855567 4 8 0 2.705913 5.902439 5.080487 5 1 0 1.752992 5.744110 5.047656 6 7 0 4.790324 6.209158 1.518913 7 7 0 4.790075 8.214288 2.570610 8 7 0 4.681791 7.206337 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112506 9.178037 15.967691 11 6 0 4.855795 7.563836 1.424000 12 6 0 4.670868 6.022908 2.818365 13 6 0 4.425362 7.483147 4.851302 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191946 17 6 0 0.638654 8.094495 2.203732 18 6 0 0.638891 9.495167 2.177020 19 6 0 1.427193 10.145337 3.095517 20 6 0 2.153031 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215270 6.443646 12.212630 27 6 0 0.857630 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622545 9.153152 12.534083 30 6 0 0.980659 8.665576 11.286985 31 6 0 0.188210 8.776317 14.918944 32 1 0 4.962247 8.086597 0.483652 33 1 0 4.574559 5.079707 3.334968 34 1 0 1.295443 6.306363 3.159606 35 1 0 -0.023149 10.010623 1.482520 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460681 5.391829 12.104707 39 1 0 0.813017 6.251917 14.317348 40 1 0 0.390585 10.204666 12.668829 41 1 0 1.034829 9.330056 10.431266 42 1 0 4.729542 8.509723 5.044912 43 1 0 5.000976 6.799668 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024284 5.449543 4.138074 4.679069 7 N 6.491395 5.100487 3.470618 3.998482 4.632646 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222802 10 N 9.350052 14.772626 11.586176 11.713421 11.598236 11 C 7.237121 4.943593 4.665111 4.555450 5.105847 12 C 5.580275 5.179618 4.879063 2.998792 3.682590 13 C 4.263126 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518478 17 C 6.407891 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669617 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896624 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687197 11.030538 8.429300 7.306325 7.219095 27 C 6.065417 12.208973 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301524 9.129896 9.028252 29 C 6.313869 11.389231 8.105417 8.394263 8.303376 30 C 5.003750 10.120482 6.907154 7.009425 6.932581 31 C 8.190932 13.688716 10.543687 10.554300 10.444383 32 H 8.269701 5.156692 5.204179 5.567089 6.051173 33 H 5.038784 5.591033 5.505777 2.686180 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151800 2.217521 3.379474 3.629878 37 H 2.431807 9.298022 7.699152 5.220276 5.094003 38 H 4.398593 11.097899 8.805074 7.151992 7.071881 39 H 6.757445 13.097939 10.465306 9.435295 9.331056 40 H 7.149425 11.715822 8.245328 9.025123 8.935043 41 H 4.950277 9.396650 5.974866 6.570533 6.508304 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670261 12.080826 16 C 4.034566 3.626496 3.383942 5.632837 12.978986 17 C 4.610839 4.169322 4.327230 6.712188 13.826961 18 C 5.335293 4.362097 4.820890 6.961701 13.814766 19 C 5.412008 3.913241 4.400700 6.210334 12.999969 20 C 4.899346 3.272983 3.448522 5.075151 12.145067 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434699 9.440923 3.712325 4.831186 27 C 12.596231 11.653713 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139664 10.840690 10.125600 4.214261 3.511493 30 C 10.768601 9.523156 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862060 4.024866 3.517125 5.827887 13.201359 35 H 6.133676 5.251465 5.824783 7.895466 14.509354 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127155 10.485711 9.398080 4.066485 5.633199 39 H 13.402267 12.556025 11.561406 5.818867 3.484594 40 H 12.634968 11.193353 10.589005 4.856649 3.491354 41 H 10.162370 8.782751 8.145462 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643648 3.527632 2.561685 1.397339 17 C 4.321326 4.574713 4.660743 3.838275 2.404175 18 C 4.698868 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018502 8.097802 7.286557 8.287249 27 C 12.703040 11.343865 9.339612 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588411 30 C 10.654059 9.608271 7.394737 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155679 3.404450 3.747405 2.778408 2.175329 35 H 5.458414 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654528 7.955482 6.557265 5.689066 6.847424 38 H 11.415862 9.845796 8.110168 7.328407 8.435425 39 H 13.575847 12.131038 10.206420 9.435255 10.422353 40 H 12.383790 11.525605 9.208682 8.423845 8.950409 41 H 9.942341 9.061692 6.785483 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165858 5.524380 4.314034 23 C 6.509104 7.736560 8.338003 7.848757 6.698771 24 C 6.612696 7.740268 8.114289 7.460822 6.338335 25 C 7.918076 8.963335 9.218848 8.503297 7.447997 26 C 9.070636 10.160503 10.505116 9.842214 8.768889 27 C 10.293124 11.323659 11.579145 10.873459 9.851294 28 C 10.502780 11.427560 11.517009 10.733072 9.795342 29 C 9.532315 10.384467 10.362721 9.524622 8.637415 30 C 8.201822 9.107611 9.154042 8.336020 7.386558 31 C 11.862278 12.741444 12.770140 11.966734 11.077672 32 H 4.597013 4.653192 4.852110 4.853541 4.740924 33 H 3.998328 5.085272 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368906 8.601703 9.281321 8.861151 7.728436 38 H 9.134998 10.296088 10.773657 10.186386 9.068258 39 H 11.194582 12.254191 12.567281 11.893924 10.855605 40 H 9.929287 10.678605 10.518703 9.629454 8.837179 41 H 7.500178 8.329218 8.265386 7.391336 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699935 7.282975 8.733572 34 H 3.892987 4.636607 6.310908 6.641694 8.012571 35 H 6.067220 7.165133 9.292818 9.037001 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878245 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904563 4.627130 3.408401 41 H 4.473339 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538335 5.256493 5.446294 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663950 13.865459 12.852371 11.528238 33 H 9.589475 10.945745 11.504645 10.809028 9.434466 34 H 9.054420 10.332287 10.679868 9.820276 8.468723 35 H 11.375071 12.405010 12.283326 11.103567 9.947075 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220926 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245906 9.402216 9.547362 8.565577 7.282987 43 H 7.731369 8.995340 9.398640 8.628816 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876004 3.505429 0.000000 35 H 13.494653 5.436340 6.991739 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527122 5.885845 37 H 6.590161 10.691905 7.331813 7.063752 10.222196 38 H 4.581907 12.432684 9.311389 8.993248 11.677579 39 H 2.669250 14.558616 11.667731 11.168300 13.399994 40 H 2.672855 13.185782 11.440796 10.317019 11.195639 41 H 4.600288 10.766885 8.997366 7.879574 9.036732 42 H 10.871581 4.586750 3.835744 4.494686 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381373 10.315762 8.934400 43 H 3.403371 6.086126 7.641340 9.793941 9.193235 41 42 43 41 H 0.000000 42 H 6.583058 0.000000 43 H 6.829274 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159291751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709628988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000038 0.000023 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2999 2883. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000000011 0.000000025 2 9 -0.000000479 -0.000000445 0.000000209 3 9 -0.000000715 0.000000165 -0.000000076 4 8 0.000000129 0.000000077 -0.000000071 5 1 0.000000239 -0.000000072 0.000000032 6 7 -0.000000260 0.000000562 -0.000000262 7 7 -0.000000551 0.000000552 -0.000000260 8 7 -0.000000277 0.000000507 -0.000000240 9 7 0.000000162 -0.000000069 0.000000015 10 7 0.000000514 -0.000000486 0.000000230 11 6 -0.000000456 0.000000583 -0.000000264 12 6 -0.000000014 0.000000521 -0.000000220 13 6 -0.000000175 0.000000453 -0.000000192 14 6 -0.000000063 0.000000225 -0.000000089 15 6 -0.000000333 -0.000000067 0.000000080 16 6 -0.000000317 -0.000000153 0.000000053 17 6 -0.000000558 -0.000000348 0.000000124 18 6 -0.000000831 -0.000000270 0.000000143 19 6 -0.000000859 -0.000000114 0.000000090 20 6 -0.000000653 0.000000046 0.000000018 21 6 -0.000000110 0.000000086 -0.000000067 22 6 0.000000147 0.000000025 0.000000015 23 6 0.000000657 -0.000000056 0.000000015 24 6 0.000000422 -0.000000147 0.000000092 25 6 0.000000447 -0.000000196 0.000000069 26 6 0.000000736 -0.000000208 0.000000035 27 6 0.000000736 -0.000000310 0.000000130 28 6 0.000000488 -0.000000356 0.000000133 29 6 0.000000214 -0.000000306 0.000000133 30 6 0.000000200 -0.000000292 0.000000109 31 6 0.000000498 -0.000000428 0.000000207 32 1 -0.000000702 0.000000595 -0.000000262 33 1 0.000000175 0.000000515 -0.000000223 34 1 -0.000000087 -0.000000171 0.000000084 35 1 -0.000001016 -0.000000432 0.000000212 36 1 -0.000000294 0.000000096 -0.000000041 37 1 0.000000902 -0.000000121 0.000000035 38 1 0.000000921 -0.000000154 0.000000063 39 1 0.000000957 -0.000000299 0.000000125 40 1 0.000000004 -0.000000381 0.000000179 41 1 -0.000000024 -0.000000239 0.000000117 42 1 -0.000000356 0.000000528 -0.000000243 43 1 0.000000029 0.000000591 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001016 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000015 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.55D-11 DEPred=-3.74D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.94702842D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00005 -0.00005 -2.96715 D80 0.17260 -0.00000 0.00000 -0.00005 -0.00005 0.17255 D81 0.19366 -0.00000 0.00000 -0.00005 -0.00005 0.19362 D82 -2.94983 -0.00000 0.00000 -0.00005 -0.00005 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.634472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190908 5.320774 7.767732 2 9 0 -0.083851 7.408574 1.301460 3 9 0 3.023832 10.139020 4.855564 4 8 0 2.705933 5.902438 5.080489 5 1 0 1.753014 5.744100 5.047657 6 7 0 4.790333 6.209172 1.518909 7 7 0 4.790069 8.214303 2.570605 8 7 0 4.681795 7.206351 3.464336 9 7 0 1.891365 7.702490 8.786325 10 7 0 -0.112505 9.178046 15.967686 11 6 0 4.855792 7.563850 1.423995 12 6 0 4.670882 6.022922 2.818361 13 6 0 4.425368 7.483159 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069767 8.089610 4.135561 16 6 0 1.313788 7.389141 3.191953 17 6 0 0.638642 8.094476 2.203743 18 6 0 0.638868 9.495148 2.177031 19 6 0 1.427169 10.145324 3.095523 20 6 0 2.153019 9.479378 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210272 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771881 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215213 6.443637 12.212618 27 6 0 0.857573 6.921028 13.464284 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622598 9.153164 12.534089 30 6 0 0.980711 8.665585 11.286992 31 6 0 0.188210 8.776324 14.918940 32 1 0 4.962238 8.086612 0.483647 33 1 0 4.574582 5.079720 3.334965 34 1 0 1.295451 6.306349 3.159614 35 1 0 -0.023182 10.010597 1.482536 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578061 4.605297 10.009648 38 1 0 1.460577 5.391809 12.104689 39 1 0 0.812916 6.251903 14.317328 40 1 0 0.390681 10.204687 12.668843 41 1 0 1.034923 9.330072 10.431281 42 1 0 4.729540 8.509738 5.044906 43 1 0 5.000990 6.799685 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165620 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024293 5.449541 4.138075 4.679067 7 N 6.491400 5.100492 3.470615 3.998482 4.632644 8 N 5.317813 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746681 4.761307 4.199634 4.222803 10 N 9.350054 14.772611 11.586170 11.713422 11.598240 11 C 7.237126 4.943602 4.665109 4.555451 5.105845 12 C 5.580282 5.179624 4.879061 2.998793 3.682588 13 C 4.263133 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407880 1.344088 4.111137 4.165860 3.854080 18 C 7.147739 2.375444 3.643785 5.060671 4.853058 19 C 6.759373 3.604393 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669619 22 C 1.781323 6.744138 4.200557 2.863967 2.956005 23 C 1.696514 8.524873 6.629816 4.442439 4.359704 24 C 2.562703 8.665296 6.088161 4.896626 4.846889 25 C 3.993160 9.902531 7.084262 6.353100 6.278002 26 C 4.687197 11.030505 8.429307 7.306327 7.219089 27 C 6.065418 12.208942 9.442362 8.645344 8.545559 28 C 6.766602 12.375457 9.301520 9.129898 9.028255 29 C 6.313871 11.389233 8.105405 8.394264 8.303386 30 C 5.003752 10.120485 6.907143 7.009427 6.932592 31 C 8.190934 13.688701 10.543682 10.554301 10.444387 32 H 8.269705 5.156701 5.204177 5.567089 6.051171 33 H 5.038792 5.591038 5.505775 2.686180 3.366892 34 H 4.796661 2.563223 4.533533 2.417099 2.022423 35 H 8.148640 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151799 2.217521 3.379475 3.629881 37 H 2.431805 9.298003 7.699152 5.220276 5.094000 38 H 4.398594 11.097854 8.805089 7.151996 7.071869 39 H 6.757446 13.097897 10.465315 9.435297 9.331047 40 H 7.149427 11.715836 8.245309 9.025123 8.935057 41 H 4.950279 9.396671 5.974845 6.570534 6.508321 42 H 4.901828 6.196345 2.366401 3.300646 4.063061 43 H 3.913210 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125964 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140808 2.837848 4.670257 12.080819 16 C 4.034572 3.626499 3.383944 5.632830 12.978977 17 C 4.610846 4.169327 4.327233 6.712179 13.826947 18 C 5.335300 4.362102 4.820893 6.961691 13.814749 19 C 5.412012 3.913243 4.400702 6.210326 12.999954 20 C 4.899347 3.272984 3.448522 5.075146 12.145058 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838787 2.308627 7.765171 24 C 8.852591 7.979646 7.010184 1.343711 6.858039 25 C 10.272618 9.277849 8.369647 2.435455 5.388488 26 C 11.277938 10.434715 9.440941 3.712328 4.831187 27 C 12.596242 11.653725 10.710043 4.854143 3.507450 28 C 12.995055 11.841304 11.022353 5.056573 2.592704 29 C 12.139658 10.840678 10.125590 4.214257 3.511493 30 C 10.768595 9.523144 8.776180 2.830226 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862067 4.024869 3.517128 5.827881 13.201352 35 H 6.133684 5.251471 5.824787 7.895453 14.509332 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218664 8.870247 7.696737 3.344740 7.698459 38 H 11.127179 10.485740 9.398112 4.066493 5.633198 39 H 13.402284 12.556045 11.561428 5.818870 3.484595 40 H 12.634955 11.193330 10.588985 4.856643 3.491355 41 H 10.162356 8.782726 8.145439 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643653 3.527633 2.561685 1.397339 17 C 4.321333 4.574718 4.660745 3.838275 2.404175 18 C 4.698875 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442461 22 C 6.767767 5.515051 3.578956 2.564514 3.640910 23 C 8.806898 7.218522 5.641430 4.738769 5.883231 24 C 8.974043 7.624610 5.689305 4.788991 5.792462 25 C 10.328739 9.050335 7.007738 6.153478 7.062414 26 C 11.441288 10.018518 8.097823 7.286562 8.287240 27 C 12.703052 11.343879 9.339629 8.545740 9.479455 28 C 12.959990 11.785376 9.625553 8.829253 9.615484 29 C 11.995001 10.981001 8.733570 7.926245 8.588407 30 C 10.654050 9.608264 7.394725 6.553234 7.256774 31 C 14.330735 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458423 6.302398 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654532 7.955489 6.557273 5.689066 6.847417 38 H 11.415887 9.845824 8.110204 7.328417 8.435416 39 H 13.575864 12.131058 10.206445 9.435261 10.422343 40 H 12.383773 11.525591 9.208659 8.423837 8.950407 41 H 9.942322 9.061676 6.785456 5.939897 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165850 5.524374 4.314030 23 C 6.509093 7.736546 8.337989 7.848746 6.698765 24 C 6.612687 7.740255 8.114275 7.460812 6.338329 25 C 7.918066 8.963321 9.218833 8.503286 7.447990 26 C 9.070617 10.160476 10.505090 9.842197 8.768882 27 C 10.293106 11.323634 11.579119 10.873441 9.851286 28 C 10.502771 11.427547 11.516992 10.733058 9.795334 29 C 9.532315 10.384466 10.362716 9.524613 8.637407 30 C 8.201823 9.107612 9.154039 8.336014 7.386551 31 C 11.862269 12.741430 12.770124 11.966720 11.077663 32 H 4.597019 4.653200 4.852119 4.853546 4.740926 33 H 3.998332 5.085277 6.027160 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368893 8.601688 9.281305 8.861140 7.728429 38 H 9.134973 10.296053 10.773625 10.186368 9.068253 39 H 11.194559 12.254158 12.567249 11.893904 10.855597 40 H 9.929293 10.678613 10.518705 9.629449 8.837170 41 H 7.500189 8.329232 8.265395 7.391335 6.490447 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544523 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225874 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306280 6.699944 7.282981 8.733578 34 H 3.892985 4.636602 6.310898 6.641686 8.012563 35 H 6.067216 7.165123 9.292800 9.036985 10.083734 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931941 38 H 6.199345 4.841628 2.722698 2.742882 2.165585 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954306 6.188694 5.904567 4.627129 3.408401 41 H 4.473327 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880051 6.081442 5.890122 7.081466 43 H 2.828948 3.538342 5.256507 5.446305 6.767975 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422091 13.663960 13.865458 12.852361 11.528228 33 H 9.589492 10.945760 11.504651 10.809024 9.434462 34 H 9.054401 10.332269 10.679860 9.820279 8.468727 35 H 11.375039 12.404977 12.283305 11.103561 9.947071 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220926 5.258388 5.288554 4.298183 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245930 9.402236 9.547364 8.565561 7.282970 43 H 7.731399 8.995366 9.398647 8.628804 7.304424 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066835 4.876009 3.505434 0.000000 35 H 13.494632 5.436351 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885843 37 H 6.590167 10.691909 7.331821 7.063740 10.222177 38 H 4.581906 12.432708 9.311417 8.993221 11.677538 39 H 2.669250 14.558632 11.667752 11.168276 13.399953 40 H 2.672855 13.185764 11.440785 10.317028 11.195643 41 H 4.600288 10.766867 8.997353 7.879588 9.036744 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589304 2.240893 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547350 6.311446 4.962533 4.303520 0.000000 41 H 4.118533 4.774544 4.300161 4.962436 2.487304 42 H 2.700717 7.058693 8.381416 10.315792 8.934369 43 H 3.403369 6.086140 7.641391 9.793978 9.193210 41 42 43 41 H 0.000000 42 H 6.583022 0.000000 43 H 6.829241 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159665199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710002810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000043 -0.000025 0.000015 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2586 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 0.000000020 -0.000000049 2 9 -0.000000495 -0.000000442 0.000000204 3 9 -0.000000743 0.000000175 -0.000000097 4 8 0.000000221 0.000000143 -0.000000042 5 1 0.000000177 -0.000000070 0.000000034 6 7 -0.000000176 0.000000541 -0.000000218 7 7 -0.000000507 0.000000580 -0.000000230 8 7 -0.000000202 0.000000532 -0.000000219 9 7 0.000000127 -0.000000103 0.000000082 10 7 0.000000518 -0.000000500 0.000000213 11 6 -0.000000562 0.000000547 -0.000000238 12 6 -0.000000115 0.000000517 -0.000000275 13 6 -0.000000149 0.000000496 -0.000000229 14 6 -0.000000167 0.000000033 -0.000000040 15 6 -0.000000369 0.000000103 -0.000000045 16 6 -0.000000308 -0.000000186 0.000000088 17 6 -0.000000543 -0.000000269 0.000000149 18 6 -0.000000840 -0.000000351 0.000000134 19 6 -0.000000862 -0.000000114 0.000000112 20 6 -0.000000622 -0.000000019 0.000000016 21 6 -0.000000065 0.000000092 0.000000033 22 6 0.000000206 -0.000000001 -0.000000063 23 6 0.000000668 -0.000000084 0.000000058 24 6 0.000000425 -0.000000070 -0.000000007 25 6 0.000000456 -0.000000190 0.000000073 26 6 0.000000724 -0.000000191 0.000000113 27 6 0.000000771 -0.000000293 0.000000104 28 6 0.000000488 -0.000000345 0.000000137 29 6 0.000000193 -0.000000356 0.000000126 30 6 0.000000170 -0.000000247 0.000000137 31 6 0.000000502 -0.000000425 0.000000190 32 1 -0.000000697 0.000000595 -0.000000258 33 1 0.000000187 0.000000500 -0.000000244 34 1 -0.000000083 -0.000000172 0.000000070 35 1 -0.000000997 -0.000000414 0.000000194 36 1 -0.000000291 0.000000076 -0.000000035 37 1 0.000000898 -0.000000134 0.000000049 38 1 0.000000948 -0.000000164 0.000000061 39 1 0.000000971 -0.000000298 0.000000127 40 1 -0.000000007 -0.000000387 0.000000175 41 1 -0.000000039 -0.000000249 0.000000116 42 1 -0.000000368 0.000000543 -0.000000228 43 1 0.000000023 0.000000580 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.41D-11 DEPred=-4.63D-12 R= 5.20D+00 Trust test= 5.20D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.95023539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00001 0.00001 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00008 0.19370 D82 -2.94987 0.00000 0.00000 0.00008 0.00008 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.302148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190890 5.320777 7.767730 2 9 0 -0.083834 7.408618 1.301435 3 9 0 3.023854 10.139019 4.855569 4 8 0 2.705899 5.902441 5.080486 5 1 0 1.752977 5.744116 5.047656 6 7 0 4.790318 6.209148 1.518916 7 7 0 4.790080 8.214278 2.570614 8 7 0 4.681788 7.206327 3.464344 9 7 0 1.891359 7.702494 8.786326 10 7 0 -0.112506 9.178030 15.967694 11 6 0 4.855797 7.563825 1.424004 12 6 0 4.670858 6.022898 2.818368 13 6 0 4.425357 7.483138 4.851304 14 6 0 2.925393 7.294826 5.180925 15 6 0 2.069769 8.089622 4.135554 16 6 0 1.313789 7.389163 3.191940 17 6 0 0.638661 8.094509 2.203725 18 6 0 0.638907 9.495181 2.177012 19 6 0 1.427209 10.145346 3.095512 20 6 0 2.153040 9.479389 4.039605 21 6 0 2.572267 7.821419 6.510673 22 6 0 2.210259 7.097099 7.635760 23 6 0 1.754865 5.480951 9.399413 24 6 0 1.646970 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215309 6.443653 12.212637 27 6 0 0.857669 6.921040 13.464304 28 6 0 0.557678 8.280368 13.629496 29 6 0 0.622509 9.153143 12.534079 30 6 0 0.980623 8.665570 11.286980 31 6 0 0.188210 8.776312 14.918947 32 1 0 4.962255 8.086586 0.483656 33 1 0 4.574543 5.079698 3.334971 34 1 0 1.295438 6.306372 3.159600 35 1 0 -0.023127 10.010640 1.482510 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578048 4.605302 10.009651 38 1 0 1.460752 5.391843 12.104718 39 1 0 0.813085 6.251926 14.317362 40 1 0 0.390520 10.204652 12.668821 41 1 0 1.034765 9.330046 10.431256 42 1 0 4.729542 8.509713 5.044915 43 1 0 5.000966 6.799656 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165642 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578995 0.966543 0.000000 6 N 6.825973 5.024279 5.449544 4.138073 4.679070 7 N 6.491391 5.100484 3.470620 3.998482 4.632648 8 N 5.317801 5.237390 3.644851 2.866386 3.636326 9 N 2.607649 7.746699 4.761307 4.199633 4.222800 10 N 9.350050 14.772637 11.586181 11.713420 11.598234 11 C 7.237117 4.943588 4.665113 4.555449 5.105848 12 C 5.580269 5.179614 4.879064 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407898 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604392 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861864 2.883500 2.397034 2.669615 22 C 1.781323 6.744152 4.200557 2.863965 2.956003 23 C 1.696514 8.524902 6.629815 4.442438 4.359707 24 C 2.562702 8.665321 6.088161 4.896624 4.846888 25 C 3.993158 9.902557 7.084264 6.353098 6.278000 26 C 4.687196 11.030561 8.429295 7.306323 7.219100 27 C 6.065416 12.208995 9.442355 8.645341 8.545566 28 C 6.766599 12.375483 9.301527 9.129895 9.028250 29 C 6.313868 11.389231 8.105425 8.394262 8.303370 30 C 5.003749 10.120480 6.907163 7.009425 6.932574 31 C 8.190931 13.688726 10.543691 10.554298 10.444381 32 H 8.269698 5.156686 5.204181 5.567088 6.051175 33 H 5.038778 5.591030 5.505778 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148662 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298035 7.699152 5.220276 5.094006 38 H 4.398593 11.097931 8.805063 7.151989 7.071890 39 H 6.757445 13.097968 10.465301 9.435294 9.331062 40 H 7.149423 11.715813 8.245342 9.025122 8.935033 41 H 4.950276 9.396637 5.974880 6.570533 6.508292 42 H 4.901815 6.196341 2.366403 3.300646 4.063062 43 H 3.913188 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029607 0.000000 10 N 15.544103 14.298459 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670265 12.080832 16 C 4.034563 3.626494 3.383940 5.632842 12.978993 17 C 4.610835 4.169320 4.327228 6.712195 13.826971 18 C 5.335289 4.362095 4.820888 6.961708 13.814779 19 C 5.412006 3.913239 4.400699 6.210339 12.999980 20 C 4.899345 3.272983 3.448522 5.075154 12.145074 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849855 1.338656 8.896439 23 C 8.476230 7.957141 6.838775 2.308628 7.765165 24 C 8.852582 7.979640 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388488 26 C 11.277914 10.434688 9.440910 3.712322 4.831186 27 C 12.596222 11.653704 10.710018 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840698 10.125607 4.214263 3.511493 30 C 10.768605 9.523165 8.776198 2.830234 4.833904 31 C 14.398977 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617840 14.083695 34 H 3.862057 4.024864 3.517123 5.827891 13.201363 35 H 6.133671 5.251462 5.824780 7.895475 14.509369 36 H 6.190330 4.678733 4.164564 2.552755 9.713810 37 H 9.218654 8.870238 7.696725 3.344740 7.698447 38 H 11.127138 10.485691 9.398058 4.066480 5.633199 39 H 13.402254 12.556011 11.561390 5.818864 3.484594 40 H 12.634977 11.193368 10.589019 4.856653 3.491354 41 H 10.162380 8.782768 8.145478 2.467483 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966586 43 H 4.011319 3.242777 2.081802 4.627134 11.906987 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573792 2.535531 1.567352 0.000000 16 C 3.962566 3.643645 3.527631 2.561685 1.397339 17 C 4.321322 4.574709 4.660742 3.838275 2.404175 18 C 4.698863 5.359544 5.053450 4.369562 2.803364 19 C 4.605801 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442464 22 C 6.767763 5.515045 3.578949 2.564513 3.640918 23 C 8.806889 7.218509 5.641416 4.738768 5.883242 24 C 8.974036 7.624600 5.689293 4.788989 5.792472 25 C 10.328734 9.050326 7.007728 6.153477 7.062425 26 C 11.441265 10.018491 8.097787 7.286554 8.287255 27 C 12.703033 11.343855 9.339600 8.545734 9.479470 28 C 12.959989 11.785369 9.625548 8.829254 9.615495 29 C 11.995016 10.981011 8.733590 7.926253 8.588414 30 C 10.654066 9.608275 7.394745 6.553242 7.256779 31 C 14.330735 13.194674 10.999233 10.223309 10.967833 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155676 3.404447 3.747404 2.778407 2.175329 35 H 5.458409 6.302388 6.125851 5.454145 3.887052 36 H 5.843324 5.217542 2.930567 2.194422 2.681882 37 H 9.654524 7.955476 6.557259 5.689066 6.847429 38 H 11.415844 9.845777 8.110142 7.328399 8.435431 39 H 13.575834 12.131024 10.206402 9.435251 10.422360 40 H 12.383803 11.525614 9.208697 8.423850 8.950412 41 H 9.942354 9.061703 6.785502 5.939913 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575557 4.728976 5.031896 4.286621 3.005128 22 C 4.542741 5.742104 6.165863 5.524384 4.314037 23 C 6.509112 7.736570 8.338014 7.848764 6.698776 24 C 6.612703 7.740277 8.114298 7.460829 6.338339 25 C 7.918082 8.963344 9.218859 8.503305 7.448002 26 C 9.070649 10.160521 10.505133 9.842225 8.768894 27 C 10.293136 11.323676 11.579163 10.873471 9.851299 28 C 10.502787 11.427570 11.517020 10.733082 9.795348 29 C 9.532316 10.384468 10.362725 9.524628 8.637421 30 C 8.201822 9.107611 9.154045 8.336025 7.386563 31 C 11.862285 12.741453 12.770153 11.966744 11.077678 32 H 4.597010 4.653188 4.852106 4.853538 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368914 8.601714 9.281332 8.861159 7.728440 38 H 9.135015 10.296111 10.773679 10.186398 9.068261 39 H 11.194598 12.254213 12.567304 11.893938 10.855611 40 H 9.929283 10.678601 10.518702 9.629459 8.837186 41 H 7.500171 8.329209 8.265380 7.391337 6.490458 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607714 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265363 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104804 4.159749 3.782084 2.477235 1.402384 31 C 8.791735 7.742948 6.616575 5.695428 4.225874 32 H 6.489013 7.726911 9.826871 9.942854 11.273784 33 H 4.648788 5.306273 6.699929 7.282969 8.733567 34 H 3.892988 4.636611 6.310916 6.641700 8.012577 35 H 6.067223 7.165140 9.292830 9.037013 10.083765 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904559 4.627130 3.408401 41 H 4.473347 3.765983 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081427 5.890110 7.081456 43 H 2.828946 3.538330 5.256483 5.446286 6.767958 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422070 13.663943 13.865459 12.852378 11.528244 33 H 9.589463 10.945734 11.504641 10.809030 9.434468 34 H 9.054433 10.332298 10.679873 9.820274 8.468721 35 H 11.375094 12.405033 12.283341 11.103572 9.947078 36 H 6.241199 7.311716 7.303599 6.217315 4.921508 37 H 2.892103 4.220926 5.258379 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245889 9.402202 9.547360 8.565588 7.282998 43 H 7.731348 8.995321 9.398635 8.628824 7.304446 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926460 4.161934 0.000000 34 H 12.066847 4.876000 3.505426 0.000000 35 H 13.494668 5.436334 6.991736 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527121 5.885846 37 H 6.590156 10.691902 7.331807 7.063760 10.222210 38 H 4.581907 12.432668 9.311370 8.993266 11.677607 39 H 2.669250 14.558606 11.667716 11.168316 13.400023 40 H 2.672855 13.185795 11.440803 10.317012 11.195637 41 H 4.600288 10.766898 8.997374 7.879564 9.036725 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777097 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240918 0.000000 39 H 8.311498 4.674710 2.460693 0.000000 40 H 6.547375 6.311428 4.962533 4.303520 0.000000 41 H 4.118564 4.774527 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381344 10.315741 8.934421 43 H 3.403372 6.086116 7.641305 9.793915 9.193252 41 42 43 41 H 0.000000 42 H 6.583084 0.000000 43 H 6.829296 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410389 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158973587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709310579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000072 0.000043 -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3362 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000000045 0.000000073 2 9 -0.000000460 -0.000000431 0.000000229 3 9 -0.000000670 0.000000190 -0.000000039 4 8 0.000000122 0.000000074 -0.000000079 5 1 0.000000235 -0.000000091 0.000000031 6 7 -0.000000295 0.000000585 -0.000000296 7 7 -0.000000570 0.000000520 -0.000000278 8 7 -0.000000311 0.000000508 -0.000000236 9 7 0.000000181 0.000000003 -0.000000034 10 7 0.000000516 -0.000000486 0.000000225 11 6 -0.000000411 0.000000593 -0.000000276 12 6 0.000000034 0.000000540 -0.000000205 13 6 -0.000000212 0.000000419 -0.000000184 14 6 0.000000018 0.000000358 -0.000000156 15 6 -0.000000343 -0.000000194 0.000000112 16 6 -0.000000313 -0.000000121 0.000000051 17 6 -0.000000544 -0.000000331 0.000000121 18 6 -0.000000802 -0.000000193 0.000000193 19 6 -0.000000923 -0.000000227 -0.000000001 20 6 -0.000000705 0.000000084 -0.000000011 21 6 -0.000000117 0.000000081 -0.000000156 22 6 0.000000101 0.000000015 0.000000099 23 6 0.000000652 -0.000000086 -0.000000010 24 6 0.000000422 -0.000000205 0.000000131 25 6 0.000000439 -0.000000208 0.000000089 26 6 0.000000742 -0.000000230 0.000000005 27 6 0.000000725 -0.000000340 0.000000138 28 6 0.000000482 -0.000000366 0.000000159 29 6 0.000000218 -0.000000259 0.000000138 30 6 0.000000222 -0.000000303 0.000000067 31 6 0.000000487 -0.000000413 0.000000251 32 1 -0.000000704 0.000000589 -0.000000257 33 1 0.000000169 0.000000511 -0.000000207 34 1 -0.000000091 -0.000000160 0.000000088 35 1 -0.000000999 -0.000000463 0.000000247 36 1 -0.000000296 0.000000125 -0.000000038 37 1 0.000000905 -0.000000115 0.000000027 38 1 0.000000907 -0.000000148 0.000000064 39 1 0.000000950 -0.000000303 0.000000128 40 1 0.000000007 -0.000000361 0.000000182 41 1 -0.000000015 -0.000000226 0.000000106 42 1 -0.000000352 0.000000521 -0.000000246 43 1 0.000000041 0.000000589 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000999 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000034 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 3.00D-11 DEPred=-1.30D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.24986576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41022 0.58978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -2.46583 D23 -1.23935 -0.00000 -0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 -0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 -0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 -0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 -0.00000 0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 -0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 -0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 -0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 -0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 -0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 0.00000 -0.00000 -3.00617 D47 -1.92977 -0.00000 -0.00001 0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00001 0.00000 -0.00001 1.21986 D49 2.26745 -0.00000 -0.00001 0.00000 -0.00001 2.26745 D50 -0.86609 -0.00000 -0.00001 0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00001 0.00000 -0.00001 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00004 0.00000 -0.00004 -2.96711 D80 0.17263 -0.00000 -0.00004 -0.00000 -0.00004 0.17258 D81 0.19370 -0.00000 -0.00005 0.00000 -0.00005 0.19365 D82 -2.94979 -0.00000 -0.00005 -0.00000 -0.00005 -2.94984 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.764061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083844 7.408592 1.301450 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705919 5.902439 5.080487 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790327 6.209162 1.518912 7 7 0 4.790073 8.214293 2.570609 8 7 0 4.681792 7.206341 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112506 9.178039 15.967689 11 6 0 4.855794 7.563840 1.423999 12 6 0 4.670872 6.022912 2.818364 13 6 0 4.425364 7.483151 4.851301 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389150 3.191948 17 6 0 0.638650 8.094489 2.203736 18 6 0 0.638884 9.495161 2.177023 19 6 0 1.427186 10.145333 3.095519 20 6 0 2.153028 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215252 6.443643 12.212626 27 6 0 0.857612 6.921033 13.464292 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622562 9.153155 12.534085 30 6 0 0.980675 8.665579 11.286987 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962245 8.086601 0.483650 33 1 0 4.574566 5.079711 3.334967 34 1 0 1.295445 6.306358 3.159608 35 1 0 -0.023160 10.010615 1.482525 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460649 5.391823 12.104701 39 1 0 0.812986 6.251912 14.317342 40 1 0 0.390615 10.204672 12.668834 41 1 0 1.034858 9.330061 10.431270 42 1 0 4.729541 8.509727 5.044910 43 1 0 5.000980 6.799673 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825979 5.024288 5.449542 4.138074 4.679068 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350052 14.772622 11.586175 11.713422 11.598238 11 C 7.237122 4.943597 4.665111 4.555450 5.105846 12 C 5.580277 5.179620 4.879062 2.998792 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902541 7.084263 6.353099 6.278001 26 C 4.687197 11.030528 8.429302 7.306325 7.219093 27 C 6.065417 12.208963 9.442360 8.645343 8.545562 28 C 6.766601 12.375468 9.301523 9.129897 9.028253 29 C 6.313870 11.389232 8.105413 8.394263 8.303379 30 C 5.003751 10.120483 6.907151 7.009426 6.932585 31 C 8.190933 13.688711 10.543686 10.554300 10.444384 32 H 8.269702 5.156695 5.204179 5.567089 6.051173 33 H 5.038786 5.591035 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417098 2.022427 35 H 8.148649 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398593 11.097885 8.805079 7.151993 7.071877 39 H 6.757445 13.097926 10.465309 9.435296 9.331053 40 H 7.149425 11.715826 8.245322 9.025123 8.935047 41 H 4.950277 9.396657 5.974860 6.570534 6.508309 42 H 4.901823 6.196343 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826957 18 C 5.335296 4.362099 4.820891 6.961698 13.814761 19 C 5.412010 3.913242 4.400701 6.210331 12.999965 20 C 4.899346 3.272983 3.448522 5.075149 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272615 9.277847 8.369644 2.435455 5.388488 26 C 11.277928 10.434704 9.440928 3.712326 4.831187 27 C 12.596234 11.653717 10.710033 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139662 10.840686 10.125597 4.214260 3.511493 30 C 10.768599 9.523152 8.776187 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201357 35 H 6.133679 5.251468 5.824784 7.895462 14.509347 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870243 7.696732 3.344740 7.698454 38 H 11.127162 10.485720 9.398090 4.066488 5.633199 39 H 13.402272 12.556031 11.561413 5.818868 3.484595 40 H 12.634964 11.193346 10.588999 4.856647 3.491354 41 H 10.162366 8.782744 8.145455 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640913 23 C 8.806894 7.218517 5.641424 4.738768 5.883235 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050331 7.007734 6.153478 7.062419 26 C 11.441279 10.018507 8.097808 7.286559 8.287246 27 C 12.703044 11.343869 9.339617 8.545738 9.479461 28 C 12.959989 11.785373 9.625551 8.829254 9.615488 29 C 11.995007 10.981005 8.733578 7.926248 8.588409 30 C 10.654057 9.608269 7.394733 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415869 9.845805 8.110179 7.328410 8.435422 39 H 13.575852 12.131044 10.206427 9.435257 10.422350 40 H 12.383785 11.525601 9.208675 8.423842 8.950409 41 H 9.942335 9.061687 6.785475 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736556 8.337999 7.848753 6.698770 24 C 6.612694 7.740264 8.114285 7.460819 6.338333 25 C 7.918073 8.963331 9.218844 8.503294 7.447995 26 C 9.070630 10.160494 10.505108 9.842209 8.768887 27 C 10.293118 11.323651 11.579137 10.873453 9.851291 28 C 10.502777 11.427556 11.517004 10.733068 9.795340 29 C 9.532315 10.384466 10.362720 9.524619 8.637413 30 C 8.201823 9.107611 9.154041 8.336018 7.386556 31 C 11.862275 12.741440 12.770135 11.966730 11.077669 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368902 8.601699 9.281316 8.861148 7.728434 38 H 9.134991 10.296077 10.773647 10.186380 9.068256 39 H 11.194575 12.254180 12.567271 11.893918 10.855603 40 H 9.929289 10.678608 10.518704 9.629453 8.837177 41 H 7.500182 8.329222 8.265388 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733573 34 H 3.892986 4.636605 6.310905 6.641691 8.012569 35 H 6.067219 7.165130 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538337 5.256497 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852368 11.528235 33 H 9.589480 10.945749 11.504647 10.809026 9.434465 34 H 9.054414 10.332281 10.679865 9.820277 8.468724 35 H 11.375061 12.404999 12.283319 11.103565 9.947074 36 H 6.241206 7.311720 7.303597 6.217306 4.921498 37 H 2.892100 4.220926 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245913 9.402222 9.547362 8.565572 7.282981 43 H 7.731378 8.995348 9.398642 8.628812 7.304433 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494646 5.436344 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691906 7.331815 7.063748 10.222190 38 H 4.581907 12.432692 9.311397 8.993240 11.677566 39 H 2.669250 14.558621 11.667737 11.168292 13.399981 40 H 2.672855 13.185777 11.440793 10.317022 11.195640 41 H 4.600288 10.766880 8.997362 7.879578 9.036736 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118546 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381386 10.315771 8.934390 43 H 3.403370 6.086130 7.641356 9.793952 9.193227 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829264 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159207812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709545177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000042 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 0.000000008 -0.000000030 2 9 -0.000000490 -0.000000448 0.000000201 3 9 -0.000000749 0.000000155 -0.000000100 4 8 0.000000153 0.000000105 -0.000000057 5 1 0.000000230 -0.000000066 0.000000033 6 7 -0.000000221 0.000000536 -0.000000246 7 7 -0.000000526 0.000000560 -0.000000238 8 7 -0.000000243 0.000000514 -0.000000245 9 7 0.000000150 -0.000000112 0.000000031 10 7 0.000000515 -0.000000495 0.000000222 11 6 -0.000000506 0.000000584 -0.000000248 12 6 -0.000000064 0.000000523 -0.000000226 13 6 -0.000000148 0.000000474 -0.000000204 14 6 -0.000000133 0.000000122 -0.000000031 15 6 -0.000000353 0.000000040 0.000000007 16 6 -0.000000308 -0.000000162 0.000000073 17 6 -0.000000557 -0.000000338 0.000000141 18 6 -0.000000849 -0.000000335 0.000000116 19 6 -0.000000833 -0.000000060 0.000000132 20 6 -0.000000611 -0.000000004 0.000000041 21 6 -0.000000096 0.000000085 0.000000007 22 6 0.000000185 0.000000042 -0.000000045 23 6 0.000000662 -0.000000068 0.000000036 24 6 0.000000423 -0.000000074 0.000000044 25 6 0.000000452 -0.000000185 0.000000061 26 6 0.000000731 -0.000000201 0.000000099 27 6 0.000000747 -0.000000254 0.000000132 28 6 0.000000487 -0.000000345 0.000000134 29 6 0.000000196 -0.000000361 0.000000157 30 6 0.000000171 -0.000000252 0.000000140 31 6 0.000000516 -0.000000446 0.000000147 32 1 -0.000000699 0.000000596 -0.000000266 33 1 0.000000180 0.000000513 -0.000000237 34 1 -0.000000086 -0.000000173 0.000000077 35 1 -0.000001016 -0.000000413 0.000000190 36 1 -0.000000292 0.000000066 -0.000000041 37 1 0.000000898 -0.000000143 0.000000052 38 1 0.000000942 -0.000000166 0.000000059 39 1 0.000000972 -0.000000295 0.000000114 40 1 -0.000000003 -0.000000400 0.000000169 41 1 -0.000000036 -0.000000251 0.000000116 42 1 -0.000000363 0.000000530 -0.000000239 43 1 0.000000021 0.000000594 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001016 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000017 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.86D-11 DEPred=-1.76D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.07236814D-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: 0.67695 0.32305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 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-0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.958229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320776 7.767731 2 9 0 -0.083842 7.408601 1.301446 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705913 5.902439 5.080487 5 1 0 1.752992 5.744110 5.047657 6 7 0 4.790324 6.209158 1.518913 7 7 0 4.790076 8.214288 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112506 9.178036 15.967691 11 6 0 4.855796 7.563835 1.424000 12 6 0 4.670868 6.022907 2.818365 13 6 0 4.425362 7.483146 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191946 17 6 0 0.638653 8.094496 2.203733 18 6 0 0.638891 9.495168 2.177020 19 6 0 1.427193 10.145337 3.095517 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572272 7.821419 6.510674 22 6 0 2.210265 7.097098 7.635760 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215271 6.443647 12.212630 27 6 0 0.857631 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622544 9.153152 12.534083 30 6 0 0.980658 8.665576 11.286985 31 6 0 0.188210 8.776317 14.918944 32 1 0 4.962249 8.086596 0.483652 33 1 0 4.574558 5.079706 3.334968 34 1 0 1.295442 6.306363 3.159606 35 1 0 -0.023150 10.010623 1.482521 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460683 5.391830 12.104707 39 1 0 0.813018 6.251917 14.317348 40 1 0 0.390584 10.204666 12.668829 41 1 0 1.034828 9.330056 10.431265 42 1 0 4.729542 8.509722 5.044911 43 1 0 5.000976 6.799668 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024286 5.449543 4.138074 4.679069 7 N 6.491395 5.100488 3.470618 3.998482 4.632647 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350052 14.772625 11.586177 11.713421 11.598236 11 C 7.237121 4.943596 4.665111 4.555450 5.105847 12 C 5.580275 5.179619 4.879062 2.998792 3.682590 13 C 4.263125 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854085 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665310 6.088161 4.896625 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687196 11.030538 8.429300 7.306325 7.219095 27 C 6.065417 12.208973 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105417 8.394263 8.303376 30 C 5.003750 10.120481 6.907155 7.009426 6.932581 31 C 8.190932 13.688715 10.543688 10.554300 10.444383 32 H 8.269701 5.156694 5.204180 5.567089 6.051174 33 H 5.038783 5.591033 5.505777 2.686179 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431806 9.298022 7.699152 5.220276 5.094003 38 H 4.398593 11.097899 8.805073 7.151992 7.071881 39 H 6.757445 13.097939 10.465306 9.435295 9.331056 40 H 7.149425 11.715821 8.245329 9.025123 8.935043 41 H 4.950277 9.396649 5.974867 6.570534 6.508303 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913196 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080826 16 C 4.034568 3.626497 3.383942 5.632837 12.978986 17 C 4.610841 4.169324 4.327230 6.712188 13.826960 18 C 5.335295 4.362099 4.820890 6.961701 13.814766 19 C 5.412009 3.913242 4.400700 6.210333 12.999969 20 C 4.899346 3.272984 3.448522 5.075151 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434699 9.440922 3.712324 4.831186 27 C 12.596231 11.653713 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139664 10.840690 10.125601 4.214261 3.511493 30 C 10.768601 9.523157 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862062 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251467 5.824783 7.895465 14.509353 36 H 6.190330 4.678732 4.164563 2.552755 9.713807 37 H 9.218658 8.870242 7.696729 3.344740 7.698452 38 H 11.127155 10.485710 9.398079 4.066485 5.633199 39 H 13.402266 12.556024 11.561405 5.818867 3.484594 40 H 12.634969 11.193354 10.589006 4.856649 3.491354 41 H 10.162371 8.782752 8.145463 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321328 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053451 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640914 23 C 8.806893 7.218515 5.641421 4.738768 5.883237 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018502 8.097802 7.286557 8.287249 27 C 12.703041 11.343864 9.339611 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588411 30 C 10.654060 9.608271 7.394737 6.553239 7.256777 31 C 14.330736 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458416 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557264 5.689066 6.847424 38 H 11.415861 9.845796 8.110167 7.328406 8.435425 39 H 13.575847 12.131038 10.206419 9.435255 10.422353 40 H 12.383791 11.525605 9.208683 8.423845 8.950409 41 H 9.942342 9.061693 6.785484 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031893 4.286619 3.005127 22 C 4.542737 5.742098 6.165857 5.524380 4.314034 23 C 6.509104 7.736560 8.338003 7.848757 6.698771 24 C 6.612696 7.740268 8.114289 7.460822 6.338335 25 C 7.918075 8.963334 9.218848 8.503297 7.447997 26 C 9.070636 10.160502 10.505115 9.842213 8.768889 27 C 10.293124 11.323659 11.579145 10.873459 9.851294 28 C 10.502780 11.427560 11.517008 10.733072 9.795342 29 C 9.532315 10.384466 10.362721 9.524621 8.637415 30 C 8.201822 9.107610 9.154042 8.336020 7.386558 31 C 11.862278 12.741443 12.770140 11.966734 11.077672 32 H 4.597015 4.653195 4.852113 4.853543 4.740925 33 H 3.998328 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368906 8.601704 9.281321 8.861151 7.728436 38 H 9.134998 10.296088 10.773657 10.186386 9.068257 39 H 11.194582 12.254190 12.567281 11.893924 10.855605 40 H 9.929286 10.678605 10.518702 9.629454 8.837179 41 H 7.500178 8.329217 8.265385 7.391335 6.490453 42 H 4.044321 4.998007 5.092085 4.169038 2.930748 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489014 7.726913 9.826875 9.942857 11.273785 33 H 4.648789 5.306276 6.699935 7.282974 8.733571 34 H 3.892986 4.636607 6.310908 6.641694 8.012571 35 H 6.067219 7.165132 9.292818 9.037001 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627129 3.408401 41 H 4.473339 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538335 5.256492 5.446294 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663950 13.865459 12.852371 11.528238 33 H 9.589474 10.945745 11.504645 10.809027 9.434466 34 H 9.054419 10.332286 10.679867 9.820275 8.468723 35 H 11.375071 12.405009 12.283325 11.103566 9.947074 36 H 6.241204 7.311719 7.303598 6.217309 4.921501 37 H 2.892101 4.220926 5.258383 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245905 9.402216 9.547362 8.565577 7.282987 43 H 7.731368 8.995339 9.398640 8.628816 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876005 3.505430 0.000000 35 H 13.494652 5.436343 6.991739 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331812 7.063752 10.222196 38 H 4.581907 12.432684 9.311388 8.993248 11.677578 39 H 2.669250 14.558617 11.667731 11.168300 13.399994 40 H 2.672855 13.185783 11.440796 10.317018 11.195638 41 H 4.600288 10.766886 8.997366 7.879573 9.036731 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777102 5.160474 2.783031 4.400328 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381372 10.315761 8.934401 43 H 3.403371 6.086125 7.641339 9.793940 9.193236 41 42 43 41 H 0.000000 42 H 6.583059 0.000000 43 H 6.829274 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158993633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709330906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2336 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3362 2664. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 0.000000005 -0.000000035 2 9 -0.000000483 -0.000000437 0.000000213 3 9 -0.000000704 0.000000189 -0.000000067 4 8 0.000000169 0.000000128 -0.000000052 5 1 0.000000205 -0.000000090 0.000000032 6 7 -0.000000219 0.000000548 -0.000000269 7 7 -0.000000537 0.000000516 -0.000000233 8 7 -0.000000241 0.000000537 -0.000000250 9 7 0.000000171 -0.000000022 -0.000000058 10 7 0.000000521 -0.000000499 0.000000206 11 6 -0.000000503 0.000000590 -0.000000246 12 6 -0.000000057 0.000000546 -0.000000210 13 6 -0.000000173 0.000000460 -0.000000210 14 6 -0.000000087 0.000000217 -0.000000057 15 6 -0.000000397 -0.000000024 -0.000000028 16 6 -0.000000288 -0.000000129 0.000000101 17 6 -0.000000516 -0.000000282 0.000000164 18 6 -0.000000820 -0.000000287 0.000000166 19 6 -0.000000895 -0.000000190 0.000000053 20 6 -0.000000681 -0.000000019 -0.000000006 21 6 -0.000000085 0.000000078 -0.000000056 22 6 0.000000166 0.000000031 -0.000000001 23 6 0.000000668 -0.000000150 0.000000025 24 6 0.000000422 -0.000000104 0.000000057 25 6 0.000000441 -0.000000187 0.000000103 26 6 0.000000711 -0.000000231 0.000000161 27 6 0.000000717 -0.000000190 0.000000140 28 6 0.000000474 -0.000000344 0.000000195 29 6 0.000000198 -0.000000382 0.000000242 30 6 0.000000178 -0.000000197 0.000000128 31 6 0.000000537 -0.000000475 0.000000067 32 1 -0.000000701 0.000000590 -0.000000260 33 1 0.000000183 0.000000502 -0.000000234 34 1 -0.000000088 -0.000000154 0.000000074 35 1 -0.000000994 -0.000000439 0.000000225 36 1 -0.000000292 0.000000066 -0.000000034 37 1 0.000000891 -0.000000164 0.000000072 38 1 0.000000929 -0.000000182 0.000000044 39 1 0.000000957 -0.000000298 0.000000092 40 1 0.000000018 -0.000000396 0.000000159 41 1 -0.000000015 -0.000000241 0.000000096 42 1 -0.000000364 0.000000516 -0.000000238 43 1 0.000000030 0.000000591 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000994 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000023 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.41D-11 DEPred=-2.96D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.59263206D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00006 -0.00006 -2.96716 D80 0.17260 -0.00000 0.00000 -0.00006 -0.00006 0.17254 D81 0.19366 -0.00000 0.00000 -0.00006 -0.00006 0.19360 D82 -2.94982 -0.00000 0.00000 -0.00006 -0.00006 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.172063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190911 5.320774 7.767732 2 9 0 -0.083853 7.408568 1.301463 3 9 0 3.023830 10.139020 4.855563 4 8 0 2.705938 5.902437 5.080489 5 1 0 1.753019 5.744098 5.047658 6 7 0 4.790334 6.209176 1.518907 7 7 0 4.790067 8.214306 2.570604 8 7 0 4.681796 7.206354 3.464335 9 7 0 1.891366 7.702489 8.786325 10 7 0 -0.112506 9.178048 15.967685 11 6 0 4.855791 7.563854 1.423994 12 6 0 4.670884 6.022925 2.818360 13 6 0 4.425370 7.483162 4.851297 14 6 0 2.925411 7.294826 5.180926 15 6 0 2.069766 8.089608 4.135562 16 6 0 1.313787 7.389137 3.191955 17 6 0 0.638640 8.094471 2.203746 18 6 0 0.638863 9.495143 2.177033 19 6 0 1.427164 10.145321 3.095524 20 6 0 2.153016 9.479377 4.039609 21 6 0 2.572282 7.821417 6.510675 22 6 0 2.210274 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215200 6.443634 12.212616 27 6 0 0.857560 6.921027 13.464281 28 6 0 0.557676 8.280376 13.629490 29 6 0 0.622610 9.153167 12.534091 30 6 0 0.980723 8.665587 11.286994 31 6 0 0.188209 8.776325 14.918939 32 1 0 4.962235 8.086616 0.483645 33 1 0 4.574587 5.079723 3.334964 34 1 0 1.295453 6.306346 3.159616 35 1 0 -0.023189 10.010592 1.482539 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578063 4.605296 10.009648 38 1 0 1.460553 5.391805 12.104685 39 1 0 0.812892 6.251900 14.317323 40 1 0 0.390703 10.204691 12.668845 41 1 0 1.034945 9.330075 10.431284 42 1 0 4.729540 8.509741 5.044905 43 1 0 5.000993 6.799689 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165617 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492052 4.578996 0.966543 0.000000 6 N 6.825985 5.024294 5.449540 4.138075 4.679066 7 N 6.491401 5.100493 3.470614 3.998482 4.632644 8 N 5.317814 5.237396 3.644846 2.866386 3.636322 9 N 2.607648 7.746679 4.761307 4.199634 4.222803 10 N 9.350054 14.772607 11.586169 11.713423 11.598241 11 C 7.237127 4.943603 4.665108 4.555451 5.105844 12 C 5.580284 5.179625 4.879060 2.998793 3.682588 13 C 4.263135 5.739336 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097569 2.351114 3.640562 2.777575 2.518474 17 C 6.407877 1.344088 4.111137 4.165860 3.854080 18 C 7.147736 2.375444 3.643785 5.060671 4.853058 19 C 6.759371 3.604392 2.376366 4.855658 4.825741 20 C 5.585187 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744136 4.200557 2.863967 2.956005 23 C 1.696514 8.524869 6.629816 4.442439 4.359703 24 C 2.562703 8.665293 6.088162 4.896626 4.846889 25 C 3.993160 9.902527 7.084262 6.353100 6.278002 26 C 4.687197 11.030498 8.429308 7.306328 7.219088 27 C 6.065418 12.208934 9.442363 8.645345 8.545558 28 C 6.766603 12.375453 9.301520 9.129898 9.028256 29 C 6.313872 11.389233 8.105402 8.394264 8.303388 30 C 5.003753 10.120486 6.907141 7.009427 6.932594 31 C 8.190935 13.688697 10.543681 10.554301 10.444387 32 H 8.269706 5.156702 5.204176 5.567090 6.051171 33 H 5.038795 5.591039 5.505775 2.686181 3.366892 34 H 4.796659 2.563223 4.533533 2.417099 2.022422 35 H 8.148637 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151799 2.217522 3.379475 3.629881 37 H 2.431805 9.297999 7.699152 5.220276 5.093999 38 H 4.398594 11.097844 8.805093 7.151997 7.071866 39 H 6.757446 13.097887 10.465317 9.435298 9.331045 40 H 7.149427 11.715839 8.245304 9.025123 8.935060 41 H 4.950279 9.396676 5.974840 6.570534 6.508325 42 H 4.901830 6.196345 2.366401 3.300646 4.063061 43 H 3.913213 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298454 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363521 15 C 4.217155 3.140808 2.837848 4.670256 12.080817 16 C 4.034573 3.626500 3.383945 5.632828 12.978974 17 C 4.610847 4.169328 4.327234 6.712177 13.826944 18 C 5.335300 4.362103 4.820893 6.961689 13.814745 19 C 5.412012 3.913243 4.400702 6.210324 12.999951 20 C 4.899347 3.272983 3.448522 5.075145 12.145055 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896438 23 C 8.476242 7.957152 6.838789 2.308627 7.765171 24 C 8.852592 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388488 26 C 11.277941 10.434719 9.440945 3.712329 4.831186 27 C 12.596245 11.653728 10.710047 4.854144 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592703 29 C 12.139657 10.840675 10.125588 4.214256 3.511493 30 C 10.768594 9.523141 8.776178 2.830225 4.833904 31 C 14.398981 13.189933 12.404236 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617848 14.083705 34 H 3.862067 4.024870 3.517128 5.827880 13.201350 35 H 6.133685 5.251472 5.824787 7.895451 14.509326 36 H 6.190329 4.678729 4.164560 2.552755 9.713802 37 H 9.218666 8.870248 7.696739 3.344740 7.698460 38 H 11.127184 10.485747 9.398120 4.066495 5.633198 39 H 13.402288 12.556050 11.561434 5.818871 3.484594 40 H 12.634952 11.193325 10.588981 4.856642 3.491354 41 H 10.162353 8.782720 8.145434 2.467465 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966585 43 H 4.011318 3.242778 2.081802 4.627147 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535532 1.567352 0.000000 16 C 3.962575 3.643653 3.527634 2.561685 1.397339 17 C 4.321334 4.574719 4.660745 3.838275 2.404175 18 C 4.698875 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218525 5.641432 4.738769 5.883229 24 C 8.974043 7.624612 5.689307 4.788991 5.792461 25 C 10.328740 9.050337 7.007739 6.153478 7.062413 26 C 11.441292 10.018523 8.097828 7.286563 8.287238 27 C 12.703054 11.343882 9.339633 8.545741 9.479453 28 C 12.959990 11.785377 9.625553 8.829253 9.615482 29 C 11.994998 10.981000 8.733568 7.926244 8.588406 30 C 10.654048 9.608263 7.394722 6.553233 7.256773 31 C 14.330734 13.194681 10.999237 10.223307 10.967820 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155685 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302398 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930562 2.194421 2.681881 37 H 9.654534 7.955491 6.557275 5.689066 6.847415 38 H 11.415893 9.845831 8.110213 7.328420 8.435415 39 H 13.575868 12.131063 10.206451 9.435263 10.422340 40 H 12.383768 11.525588 9.208654 8.423835 8.950406 41 H 9.942317 9.061673 6.785449 5.939895 6.499672 42 H 3.744548 3.338442 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542729 5.742089 6.165848 5.524373 4.314029 23 C 6.509090 7.736543 8.337985 7.848744 6.698764 24 C 6.612685 7.740252 8.114272 7.460810 6.338328 25 C 7.918063 8.963318 9.218830 8.503283 7.447989 26 C 9.070613 10.160471 10.505084 9.842193 8.768880 27 C 10.293102 11.323628 11.579113 10.873437 9.851284 28 C 10.502768 11.427543 11.516988 10.733055 9.795332 29 C 9.532314 10.384465 10.362714 9.524611 8.637405 30 C 8.201824 9.107612 9.154038 8.336012 7.386549 31 C 11.862266 12.741426 12.770119 11.966716 11.077660 32 H 4.597019 4.653201 4.852119 4.853545 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368891 8.601684 9.281302 8.861138 7.728428 38 H 9.134968 10.296046 10.773618 10.186364 9.068252 39 H 11.194553 12.254150 12.567242 11.893899 10.855595 40 H 9.929294 10.678615 10.518705 9.629447 8.837168 41 H 7.500192 8.329235 8.265397 7.391335 6.490445 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020971 4.729142 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489013 7.726914 9.826880 9.942860 11.273787 33 H 4.648790 5.306282 6.699946 7.282983 8.733580 34 H 3.892985 4.636600 6.310895 6.641684 8.012561 35 H 6.067215 7.165121 9.292796 9.036981 10.083729 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931942 38 H 6.199348 4.841630 2.722697 2.742883 2.165586 39 H 8.154912 6.878249 5.066316 4.656419 3.408449 40 H 6.954304 6.188693 5.904569 4.627129 3.408401 41 H 4.473324 3.765972 4.049550 2.664149 2.147983 42 H 2.697413 3.880052 6.081444 5.890124 7.081467 43 H 2.828949 3.538344 5.256511 5.446308 6.767978 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422094 13.663962 13.865458 12.852358 11.528226 33 H 9.589496 10.945764 11.504652 10.809024 9.434461 34 H 9.054397 10.332265 10.679859 9.820279 8.468728 35 H 11.375031 12.404969 12.283300 11.103559 9.947070 36 H 6.241211 7.311724 7.303594 6.217297 4.921489 37 H 2.892097 4.220927 5.258390 5.288557 4.298185 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245936 9.402241 9.547364 8.565557 7.282966 43 H 7.731407 8.995372 9.398649 8.628802 7.304422 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066833 4.876010 3.505435 0.000000 35 H 13.494626 5.436352 6.991744 4.274674 0.000000 36 H 8.619620 6.649200 5.427860 4.527122 5.885843 37 H 6.590168 10.691910 7.331824 7.063737 10.222173 38 H 4.581906 12.432713 9.311424 8.993215 11.677529 39 H 2.669250 14.558636 11.667757 11.168271 13.399943 40 H 2.672855 13.185759 11.440783 10.317031 11.195643 41 H 4.600288 10.766862 8.997351 7.879592 9.036746 42 H 10.871582 4.586750 3.835744 4.494689 6.126291 43 H 10.777109 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589308 2.240890 0.000000 39 H 8.311512 4.674704 2.460690 0.000000 40 H 6.547346 6.311449 4.962533 4.303520 0.000000 41 H 4.118528 4.774547 4.300161 4.962436 2.487304 42 H 2.700717 7.058695 8.381426 10.315799 8.934362 43 H 3.403369 6.086143 7.641403 9.793987 9.193204 41 42 43 41 H 0.000000 42 H 6.583013 0.000000 43 H 6.829234 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160111866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710449538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000053 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2625 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3227 3168. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 0.000000021 -0.000000040 2 9 -0.000000493 -0.000000440 0.000000208 3 9 -0.000000690 0.000000221 -0.000000048 4 8 0.000000246 0.000000163 -0.000000042 5 1 0.000000143 -0.000000081 0.000000034 6 7 -0.000000158 0.000000558 -0.000000211 7 7 -0.000000509 0.000000577 -0.000000227 8 7 -0.000000189 0.000000554 -0.000000230 9 7 0.000000124 -0.000000063 0.000000106 10 7 0.000000524 -0.000000501 0.000000205 11 6 -0.000000577 0.000000528 -0.000000229 12 6 -0.000000132 0.000000512 -0.000000285 13 6 -0.000000167 0.000000509 -0.000000246 14 6 -0.000000150 0.000000043 -0.000000077 15 6 -0.000000364 0.000000047 -0.000000042 16 6 -0.000000309 -0.000000213 0.000000087 17 6 -0.000000532 -0.000000221 0.000000156 18 6 -0.000000832 -0.000000326 0.000000150 19 6 -0.000000910 -0.000000165 0.000000057 20 6 -0.000000662 -0.000000016 -0.000000019 21 6 -0.000000046 0.000000086 -0.000000001 22 6 0.000000189 -0.000000048 -0.000000014 23 6 0.000000670 -0.000000110 0.000000067 24 6 0.000000428 -0.000000092 -0.000000035 25 6 0.000000455 -0.000000211 0.000000090 26 6 0.000000724 -0.000000213 0.000000090 27 6 0.000000777 -0.000000347 0.000000079 28 6 0.000000486 -0.000000349 0.000000148 29 6 0.000000204 -0.000000323 0.000000100 30 6 0.000000188 -0.000000248 0.000000094 31 6 0.000000471 -0.000000389 0.000000280 32 1 -0.000000696 0.000000593 -0.000000250 33 1 0.000000189 0.000000489 -0.000000244 34 1 -0.000000084 -0.000000164 0.000000072 35 1 -0.000000980 -0.000000427 0.000000211 36 1 -0.000000293 0.000000104 -0.000000025 37 1 0.000000902 -0.000000106 0.000000035 38 1 0.000000948 -0.000000151 0.000000058 39 1 0.000000969 -0.000000308 0.000000142 40 1 -0.000000013 -0.000000359 0.000000178 41 1 -0.000000038 -0.000000245 0.000000108 42 1 -0.000000368 0.000000547 -0.000000224 43 1 0.000000030 0.000000567 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000980 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000021 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.64D-11 DEPred=-7.17D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.57816367D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00617 D47 -1.92979 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21986 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96716 0.00000 0.00000 0.00006 0.00006 -2.96710 D80 0.17254 0.00000 0.00000 0.00006 0.00006 0.17260 D81 0.19360 0.00000 0.00000 0.00006 0.00006 0.19366 D82 -2.94988 0.00000 0.00000 0.00006 0.00006 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.124521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320776 7.767731 2 9 0 -0.083840 7.408600 1.301445 3 9 0 3.023845 10.139020 4.855567 4 8 0 2.705913 5.902440 5.080487 5 1 0 1.752992 5.744110 5.047656 6 7 0 4.790323 6.209158 1.518913 7 7 0 4.790075 8.214288 2.570610 8 7 0 4.681791 7.206337 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112506 9.178037 15.967691 11 6 0 4.855794 7.563836 1.424000 12 6 0 4.670868 6.022908 2.818365 13 6 0 4.425362 7.483147 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313789 7.389154 3.191945 17 6 0 0.638654 8.094495 2.203732 18 6 0 0.638891 9.495167 2.177020 19 6 0 1.427193 10.145337 3.095517 20 6 0 2.153031 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215270 6.443646 12.212630 27 6 0 0.857630 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622545 9.153152 12.534083 30 6 0 0.980659 8.665576 11.286985 31 6 0 0.188210 8.776317 14.918944 32 1 0 4.962246 8.086597 0.483652 33 1 0 4.574559 5.079707 3.334968 34 1 0 1.295444 6.306363 3.159605 35 1 0 -0.023149 10.010622 1.482520 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578052 4.605300 10.009650 38 1 0 1.460682 5.391829 12.104707 39 1 0 0.813017 6.251917 14.317348 40 1 0 0.390585 10.204666 12.668829 41 1 0 1.034829 9.330056 10.431266 42 1 0 4.729542 8.509723 5.044912 43 1 0 5.000976 6.799668 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024283 5.449543 4.138073 4.679068 7 N 6.491395 5.100487 3.470618 3.998482 4.632646 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746692 4.761307 4.199634 4.222802 10 N 9.350052 14.772627 11.586176 11.713421 11.598236 11 C 7.237121 4.943592 4.665111 4.555450 5.105846 12 C 5.580275 5.179617 4.879063 2.998792 3.682590 13 C 4.263126 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372495 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518478 17 C 6.407891 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669617 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896624 4.846888 25 C 3.993159 9.902547 7.084263 6.353099 6.278001 26 C 4.687197 11.030539 8.429300 7.306325 7.219095 27 C 6.065417 12.208974 9.442358 8.645342 8.545563 28 C 6.766600 12.375473 9.301524 9.129896 9.028252 29 C 6.313869 11.389232 8.105417 8.394262 8.303376 30 C 5.003750 10.120482 6.907154 7.009425 6.932581 31 C 8.190932 13.688716 10.543687 10.554299 10.444383 32 H 8.269701 5.156690 5.204179 5.567088 6.051173 33 H 5.038784 5.591033 5.505777 2.686180 3.366894 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151800 2.217521 3.379474 3.629878 37 H 2.431807 9.298022 7.699152 5.220276 5.094003 38 H 4.398593 11.097900 8.805074 7.151992 7.071881 39 H 6.757445 13.097939 10.465306 9.435295 9.331056 40 H 7.149425 11.715823 8.245328 9.025123 8.935043 41 H 4.950277 9.396651 5.974866 6.570533 6.508304 42 H 4.901821 6.196342 2.366402 3.300646 4.063062 43 H 3.913197 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250523 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670262 12.080827 16 C 4.034566 3.626495 3.383942 5.632838 12.978986 17 C 4.610838 4.169322 4.327230 6.712189 13.826961 18 C 5.335292 4.362097 4.820890 6.961702 13.814767 19 C 5.412008 3.913240 4.400700 6.210334 12.999970 20 C 4.899345 3.272983 3.448522 5.075151 12.145067 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697833 5.793037 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852585 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434699 9.440923 3.712325 4.831186 27 C 12.596230 11.653712 10.710028 4.854141 3.507450 28 C 12.995053 11.841303 11.022350 5.056574 2.592704 29 C 12.139664 10.840690 10.125600 4.214261 3.511493 30 C 10.768601 9.523156 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862060 4.024865 3.517125 5.827887 13.201359 35 H 6.133675 5.251464 5.824782 7.895466 14.509354 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127155 10.485711 9.398080 4.066485 5.633199 39 H 13.402266 12.556024 11.561406 5.818867 3.484594 40 H 12.634968 11.193353 10.589005 4.856649 3.491354 41 H 10.162370 8.782751 8.145462 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966585 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643648 3.527632 2.561685 1.397339 17 C 4.321325 4.574712 4.660743 3.838275 2.404175 18 C 4.698867 5.359547 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377106 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442463 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738768 5.883238 24 C 8.974038 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062421 26 C 11.441275 10.018502 8.097802 7.286557 8.287249 27 C 12.703040 11.343864 9.339612 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588411 30 C 10.654059 9.608270 7.394737 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996809 34 H 4.155678 3.404450 3.747405 2.778408 2.175329 35 H 5.458413 6.302391 6.125853 5.454145 3.887051 36 H 5.843322 5.217542 2.930565 2.194422 2.681882 37 H 9.654527 7.955482 6.557265 5.689066 6.847424 38 H 11.415861 9.845796 8.110168 7.328407 8.435425 39 H 13.575846 12.131038 10.206419 9.435255 10.422353 40 H 12.383790 11.525605 9.208682 8.423845 8.950410 41 H 9.942341 9.061692 6.785483 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542737 5.742099 6.165858 5.524380 4.314034 23 C 6.509104 7.736560 8.338004 7.848757 6.698772 24 C 6.612697 7.740268 8.114289 7.460822 6.338335 25 C 7.918076 8.963335 9.218849 8.503297 7.447997 26 C 9.070636 10.160503 10.505116 9.842214 8.768889 27 C 10.293124 11.323659 11.579146 10.873459 9.851294 28 C 10.502780 11.427561 11.517009 10.733072 9.795342 29 C 9.532315 10.384467 10.362722 9.524622 8.637415 30 C 8.201823 9.107611 9.154043 8.336021 7.386558 31 C 11.862278 12.741444 12.770141 11.966734 11.077672 32 H 4.597012 4.653191 4.852109 4.853540 4.740924 33 H 3.998328 5.085272 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932128 2.699609 37 H 7.368906 8.601703 9.281321 8.861151 7.728436 38 H 9.134999 10.296088 10.773657 10.186386 9.068258 39 H 11.194582 12.254191 12.567282 11.893925 10.855605 40 H 9.929287 10.678606 10.518703 9.629455 8.837179 41 H 7.500178 8.329218 8.265386 7.391336 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930749 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477236 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306277 6.699935 7.282975 8.733572 34 H 3.892987 4.636607 6.310908 6.641694 8.012571 35 H 6.067220 7.165133 9.292818 9.037002 10.083753 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878245 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904563 4.627130 3.408401 41 H 4.473339 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538335 5.256493 5.446294 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663950 13.865458 12.852370 11.528237 33 H 9.589475 10.945745 11.504645 10.809028 9.434466 34 H 9.054420 10.332287 10.679868 9.820276 8.468723 35 H 11.375072 12.405010 12.283327 11.103568 9.947076 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220926 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245906 9.402216 9.547361 8.565577 7.282986 43 H 7.731369 8.995340 9.398640 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876003 3.505429 0.000000 35 H 13.494654 5.436338 6.991739 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527122 5.885845 37 H 6.590161 10.691905 7.331813 7.063752 10.222197 38 H 4.581907 12.432684 9.311389 8.993248 11.677579 39 H 2.669250 14.558616 11.667731 11.168300 13.399995 40 H 2.672855 13.185782 11.440796 10.317019 11.195640 41 H 4.600288 10.766885 8.997366 7.879574 9.036733 42 H 10.871581 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381373 10.315762 8.934400 43 H 3.403371 6.086126 7.641340 9.793941 9.193235 41 42 43 41 H 0.000000 42 H 6.583058 0.000000 43 H 6.829274 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159486500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709823710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000053 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3138 512. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3229 1779. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000000012 0.000000057 2 9 -0.000000479 -0.000000450 0.000000205 3 9 -0.000000711 0.000000164 -0.000000071 4 8 0.000000115 0.000000066 -0.000000076 5 1 0.000000256 -0.000000068 0.000000031 6 7 -0.000000276 0.000000569 -0.000000267 7 7 -0.000000555 0.000000557 -0.000000267 8 7 -0.000000296 0.000000499 -0.000000229 9 7 0.000000161 -0.000000076 0.000000027 10 7 0.000000511 -0.000000482 0.000000238 11 6 -0.000000437 0.000000577 -0.000000277 12 6 0.000000007 0.000000519 -0.000000224 13 6 -0.000000180 0.000000442 -0.000000178 14 6 -0.000000054 0.000000240 -0.000000097 15 6 -0.000000315 -0.000000094 0.000000115 16 6 -0.000000320 -0.000000156 0.000000043 17 6 -0.000000570 -0.000000370 0.000000111 18 6 -0.000000839 -0.000000266 0.000000133 19 6 -0.000000850 -0.000000071 0.000000095 20 6 -0.000000648 0.000000052 0.000000023 21 6 -0.000000118 0.000000087 -0.000000074 22 6 0.000000143 0.000000018 0.000000016 23 6 0.000000653 -0.000000030 -0.000000001 24 6 0.000000420 -0.000000169 0.000000112 25 6 0.000000448 -0.000000196 0.000000065 26 6 0.000000744 -0.000000201 -0.000000001 27 6 0.000000738 -0.000000333 0.000000129 28 6 0.000000490 -0.000000358 0.000000127 29 6 0.000000218 -0.000000289 0.000000112 30 6 0.000000206 -0.000000318 0.000000104 31 6 0.000000494 -0.000000423 0.000000223 32 1 -0.000000704 0.000000596 -0.000000263 33 1 0.000000172 0.000000520 -0.000000218 34 1 -0.000000088 -0.000000174 0.000000085 35 1 -0.000001024 -0.000000431 0.000000208 36 1 -0.000000294 0.000000101 -0.000000043 37 1 0.000000906 -0.000000105 0.000000022 38 1 0.000000915 -0.000000143 0.000000069 39 1 0.000000955 -0.000000299 0.000000129 40 1 0.000000004 -0.000000379 0.000000183 41 1 -0.000000024 -0.000000238 0.000000124 42 1 -0.000000354 0.000000530 -0.000000246 43 1 0.000000030 0.000000593 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001024 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000021 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.18D-11 DEPred=-7.12D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.37473129D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 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0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00005 -0.00005 -2.96715 D80 0.17260 -0.00000 0.00000 -0.00005 -0.00005 0.17254 D81 0.19366 -0.00000 0.00000 -0.00006 -0.00006 0.19361 D82 -2.94982 -0.00000 0.00000 -0.00006 -0.00006 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.517504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320774 7.767732 2 9 0 -0.083852 7.408570 1.301462 3 9 0 3.023829 10.139021 4.855564 4 8 0 2.705937 5.902438 5.080489 5 1 0 1.753017 5.744099 5.047657 6 7 0 4.790335 6.209175 1.518908 7 7 0 4.790068 8.214305 2.570604 8 7 0 4.681796 7.206354 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112504 9.178047 15.967686 11 6 0 4.855792 7.563853 1.423995 12 6 0 4.670884 6.022924 2.818361 13 6 0 4.425369 7.483162 4.851298 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069766 8.089609 4.135561 16 6 0 1.313788 7.389138 3.191954 17 6 0 0.638641 8.094472 2.203744 18 6 0 0.638864 9.495144 2.177032 19 6 0 1.427165 10.145322 3.095523 20 6 0 2.153016 9.479377 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277029 7.306404 11.109501 26 6 0 1.215203 6.443635 12.212616 27 6 0 0.857563 6.921027 13.464281 28 6 0 0.557676 8.280376 13.629491 29 6 0 0.622608 9.153166 12.534091 30 6 0 0.980720 8.665587 11.286994 31 6 0 0.188210 8.776325 14.918940 32 1 0 4.962236 8.086614 0.483646 33 1 0 4.574586 5.079722 3.334965 34 1 0 1.295453 6.306346 3.159615 35 1 0 -0.023187 10.010593 1.482537 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578062 4.605296 10.009648 38 1 0 1.460559 5.391806 12.104686 39 1 0 0.812899 6.251900 14.317324 40 1 0 0.390698 10.204690 12.668845 41 1 0 1.034939 9.330074 10.431283 42 1 0 4.729540 8.509741 5.044906 43 1 0 5.000992 6.799689 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165618 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492052 4.578996 0.966543 0.000000 6 N 6.825984 5.024294 5.449541 4.138075 4.679066 7 N 6.491401 5.100493 3.470614 3.998482 4.632644 8 N 5.317814 5.237396 3.644846 2.866386 3.636322 9 N 2.607648 7.746680 4.761307 4.199635 4.222803 10 N 9.350054 14.772610 11.586169 11.713423 11.598241 11 C 7.237127 4.943603 4.665109 4.555451 5.105844 12 C 5.580283 5.179625 4.879061 2.998793 3.682588 13 C 4.263135 5.739336 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407878 1.344088 4.111137 4.165860 3.854080 18 C 7.147737 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604393 2.376366 4.855658 4.825741 20 C 5.585187 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524871 6.629816 4.442439 4.359703 24 C 2.562703 8.665294 6.088161 4.896626 4.846889 25 C 3.993160 9.902529 7.084262 6.353100 6.278002 26 C 4.687197 11.030500 8.429308 7.306327 7.219088 27 C 6.065418 12.208937 9.442363 8.645344 8.545558 28 C 6.766602 12.375456 9.301520 9.129898 9.028256 29 C 6.313872 11.389234 8.105403 8.394264 8.303388 30 C 5.003752 10.120487 6.907141 7.009427 6.932594 31 C 8.190935 13.688699 10.543681 10.554302 10.444388 32 H 8.269706 5.156702 5.204177 5.567089 6.051171 33 H 5.038793 5.591039 5.505775 2.686180 3.366892 34 H 4.796659 2.563223 4.533533 2.417099 2.022422 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151799 2.217521 3.379475 3.629881 37 H 2.431805 9.298000 7.699152 5.220276 5.093999 38 H 4.398594 11.097847 8.805092 7.151996 7.071867 39 H 6.757446 13.097890 10.465316 9.435298 9.331046 40 H 7.149427 11.715840 8.245306 9.025123 8.935060 41 H 4.950279 9.396676 5.974841 6.570534 6.508324 42 H 4.901830 6.196345 2.366401 3.300646 4.063061 43 H 3.913212 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685480 12.125964 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140808 2.837848 4.670256 12.080819 16 C 4.034573 3.626500 3.383945 5.632829 12.978976 17 C 4.610847 4.169327 4.327233 6.712178 13.826946 18 C 5.335301 4.362103 4.820893 6.961690 13.814747 19 C 5.412013 3.913244 4.400702 6.210325 12.999952 20 C 4.899347 3.272984 3.448522 5.075146 12.145056 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896438 23 C 8.476241 7.957152 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388489 26 C 11.277940 10.434717 9.440944 3.712328 4.831187 27 C 12.596244 11.653727 10.710046 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139657 10.840675 10.125588 4.214256 3.511493 30 C 10.768594 9.523142 8.776178 2.830225 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330943 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862067 4.024870 3.517128 5.827881 13.201352 35 H 6.133685 5.251472 5.824787 7.895452 14.509329 36 H 6.190329 4.678729 4.164560 2.552755 9.713803 37 H 9.218665 8.870248 7.696738 3.344740 7.698460 38 H 11.127182 10.485745 9.398117 4.066494 5.633198 39 H 13.402286 12.556048 11.561432 5.818871 3.484595 40 H 12.634953 11.193326 10.588982 4.856642 3.491355 41 H 10.162354 8.782722 8.145435 2.467466 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962575 3.643653 3.527633 2.561685 1.397339 17 C 4.321334 4.574719 4.660745 3.838275 2.404175 18 C 4.698876 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641432 4.738769 5.883230 24 C 8.974043 7.624611 5.689306 4.788991 5.792461 25 C 10.328739 9.050336 7.007738 6.153478 7.062413 26 C 11.441291 10.018521 8.097826 7.286563 8.287239 27 C 12.703053 11.343881 9.339632 8.545741 9.479454 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.994999 10.981000 8.733568 7.926244 8.588406 30 C 10.654049 9.608263 7.394722 6.553233 7.256774 31 C 14.330734 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155685 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302399 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557274 5.689066 6.847416 38 H 11.415891 9.845828 8.110210 7.328419 8.435415 39 H 13.575867 12.131061 10.206449 9.435262 10.422341 40 H 12.383770 11.525589 9.208655 8.423835 8.950407 41 H 9.942319 9.061673 6.785451 5.939896 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742090 6.165849 5.524373 4.314030 23 C 6.509091 7.736544 8.337986 7.848744 6.698764 24 C 6.612686 7.740253 8.114273 7.460811 6.338329 25 C 7.918065 8.963319 9.218831 8.503284 7.447989 26 C 9.070614 10.160472 10.505086 9.842195 8.768881 27 C 10.293103 11.323630 11.579115 10.873439 9.851284 28 C 10.502770 11.427545 11.516990 10.733056 9.795333 29 C 9.532315 10.384466 10.362716 9.524612 8.637406 30 C 8.201824 9.107613 9.154039 8.336013 7.386550 31 C 11.862268 12.741429 12.770122 11.966718 11.077661 32 H 4.597019 4.653201 4.852119 4.853546 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368892 8.601685 9.281303 8.861138 7.728428 38 H 9.134969 10.296048 10.773620 10.186366 9.068252 39 H 11.194555 12.254153 12.567244 11.893901 10.855596 40 H 9.929295 10.678616 10.518707 9.629449 8.837169 41 H 7.500192 8.329235 8.265397 7.391336 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021942 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328982 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782091 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225875 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699945 7.282982 8.733579 34 H 3.892985 4.636601 6.310896 6.641684 8.012562 35 H 6.067216 7.165122 9.292797 9.036982 10.083731 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931941 38 H 6.199347 4.841629 2.722697 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656419 3.408449 40 H 6.954305 6.188694 5.904568 4.627129 3.408402 41 H 4.473325 3.765972 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081444 5.890123 7.081466 43 H 2.828948 3.538343 5.256509 5.446307 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422093 13.663961 13.865458 12.852359 11.528227 33 H 9.589494 10.945762 11.504651 10.809023 9.434461 34 H 9.054398 10.332267 10.679860 9.820280 8.468728 35 H 11.375034 12.404972 12.283303 11.103561 9.947072 36 H 6.241211 7.311723 7.303594 6.217298 4.921490 37 H 2.892097 4.220926 5.258389 5.288556 4.298185 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245934 9.402239 9.547364 8.565558 7.282966 43 H 7.731404 8.995370 9.398648 8.628802 7.304422 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066835 4.876009 3.505435 0.000000 35 H 13.494629 5.436352 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885843 37 H 6.590168 10.691909 7.331823 7.063738 10.222174 38 H 4.581906 12.432711 9.311421 8.993217 11.677531 39 H 2.669250 14.558635 11.667755 11.168272 13.399947 40 H 2.672855 13.185761 11.440783 10.317031 11.195645 41 H 4.600288 10.766863 8.997351 7.879592 9.036747 42 H 10.871582 4.586750 3.835744 4.494688 6.126291 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589307 2.240890 0.000000 39 H 8.311511 4.674704 2.460690 0.000000 40 H 6.547347 6.311448 4.962533 4.303520 0.000000 41 H 4.118529 4.774546 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381423 10.315797 8.934364 43 H 3.403368 6.086142 7.641399 9.793984 9.193205 41 42 43 41 H 0.000000 42 H 6.583015 0.000000 43 H 6.829235 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159742714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710080375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000050 -0.000030 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 0.000000025 -0.000000061 2 9 -0.000000500 -0.000000445 0.000000199 3 9 -0.000000753 0.000000168 -0.000000107 4 8 0.000000224 0.000000150 -0.000000037 5 1 0.000000171 -0.000000073 0.000000033 6 7 -0.000000171 0.000000538 -0.000000214 7 7 -0.000000503 0.000000576 -0.000000225 8 7 -0.000000194 0.000000533 -0.000000224 9 7 0.000000130 -0.000000099 0.000000068 10 7 0.000000519 -0.000000504 0.000000208 11 6 -0.000000571 0.000000549 -0.000000234 12 6 -0.000000122 0.000000519 -0.000000271 13 6 -0.000000144 0.000000501 -0.000000233 14 6 -0.000000175 0.000000031 -0.000000028 15 6 -0.000000384 0.000000129 -0.000000071 16 6 -0.000000296 -0.000000178 0.000000106 17 6 -0.000000536 -0.000000265 0.000000160 18 6 -0.000000838 -0.000000355 0.000000134 19 6 -0.000000856 -0.000000118 0.000000120 20 6 -0.000000620 -0.000000038 0.000000019 21 6 -0.000000062 0.000000093 0.000000041 22 6 0.000000212 0.000000004 -0.000000077 23 6 0.000000671 -0.000000098 0.000000058 24 6 0.000000426 -0.000000060 -0.000000012 25 6 0.000000454 -0.000000184 0.000000076 26 6 0.000000720 -0.000000191 0.000000135 27 6 0.000000769 -0.000000269 0.000000109 28 6 0.000000486 -0.000000343 0.000000143 29 6 0.000000189 -0.000000373 0.000000143 30 6 0.000000163 -0.000000233 0.000000146 31 6 0.000000510 -0.000000434 0.000000162 32 1 -0.000000696 0.000000596 -0.000000259 33 1 0.000000189 0.000000498 -0.000000247 34 1 -0.000000083 -0.000000170 0.000000068 35 1 -0.000000997 -0.000000411 0.000000191 36 1 -0.000000291 0.000000064 -0.000000035 37 1 0.000000894 -0.000000145 0.000000059 38 1 0.000000953 -0.000000171 0.000000060 39 1 0.000000973 -0.000000296 0.000000122 40 1 -0.000000007 -0.000000393 0.000000172 41 1 -0.000000041 -0.000000250 0.000000114 42 1 -0.000000369 0.000000539 -0.000000228 43 1 0.000000022 0.000000581 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000025 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -5.91D-12 DEPred=-6.52D-12 R= 9.07D-01 Trust test= 9.07D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.45776953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36638 0.63362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 -0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 -0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 -0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 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0.00000 -0.00240 D4 3.11872 0.00000 -0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 -0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 -0.00000 -0.00000 -0.00000 -0.83160 D7 1.26135 0.00000 -0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D9 3.13764 -0.00000 -0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 -0.00000 0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 0.00000 3.12767 D12 -0.01349 0.00000 -0.00000 0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 -0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 -0.00000 0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 -0.00000 0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 -0.00000 0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 -0.00000 0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 -0.00000 0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.152330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083845 7.408589 1.301451 3 9 0 3.023839 10.139020 4.855566 4 8 0 2.705922 5.902439 5.080488 5 1 0 1.753001 5.744106 5.047657 6 7 0 4.790328 6.209164 1.518912 7 7 0 4.790072 8.214294 2.570608 8 7 0 4.681793 7.206343 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112505 9.178040 15.967689 11 6 0 4.855794 7.563842 1.423998 12 6 0 4.670874 6.022914 2.818364 13 6 0 4.425364 7.483152 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069767 8.089614 4.135558 16 6 0 1.313788 7.389148 3.191949 17 6 0 0.638649 8.094487 2.203737 18 6 0 0.638881 9.495159 2.177024 19 6 0 1.427183 10.145332 3.095519 20 6 0 2.153026 9.479382 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215246 6.443642 12.212625 27 6 0 0.857606 6.921032 13.464291 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622568 9.153157 12.534086 30 6 0 0.980681 8.665580 11.286988 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962244 8.086603 0.483650 33 1 0 4.574569 5.079712 3.334967 34 1 0 1.295447 6.306357 3.159609 35 1 0 -0.023163 10.010612 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578057 4.605299 10.009649 38 1 0 1.460637 5.391821 12.104699 39 1 0 0.812974 6.251911 14.317340 40 1 0 0.390626 10.204675 12.668835 41 1 0 1.034869 9.330063 10.431272 42 1 0 4.729541 8.509729 5.044909 43 1 0 5.000981 6.799676 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100489 3.470617 3.998482 4.632645 8 N 5.317809 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772621 11.586174 11.713422 11.598238 11 C 7.237123 4.943597 4.665111 4.555450 5.105846 12 C 5.580278 5.179620 4.879062 2.998792 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604393 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524883 6.629816 4.442438 4.359705 24 C 2.562703 8.665305 6.088161 4.896625 4.846888 25 C 3.993159 9.902540 7.084263 6.353099 6.278001 26 C 4.687197 11.030525 8.429303 7.306326 7.219093 27 C 6.065417 12.208960 9.442360 8.645343 8.545561 28 C 6.766601 12.375467 9.301523 9.129897 9.028254 29 C 6.313870 11.389233 8.105412 8.394263 8.303381 30 C 5.003751 10.120484 6.907150 7.009426 6.932586 31 C 8.190933 13.688710 10.543685 10.554300 10.444385 32 H 8.269702 5.156696 5.204179 5.567089 6.051172 33 H 5.038787 5.591035 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417098 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398593 11.097880 8.805080 7.151993 7.071876 39 H 6.757445 13.097922 10.465310 9.435296 9.331052 40 H 7.149426 11.715829 8.245320 9.025123 8.935049 41 H 4.950278 9.396660 5.974857 6.570534 6.508311 42 H 4.901824 6.196343 2.366402 3.300646 4.063061 43 H 3.913202 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961697 13.814760 19 C 5.412010 3.913242 4.400701 6.210331 12.999964 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765169 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277929 10.434706 9.440930 3.712326 4.831187 27 C 12.596235 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139661 10.840685 10.125596 4.214259 3.511493 30 C 10.768598 9.523151 8.776186 2.830229 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201356 35 H 6.133679 5.251468 5.824784 7.895461 14.509345 36 H 6.190329 4.678731 4.164562 2.552755 9.713805 37 H 9.218660 8.870244 7.696733 3.344740 7.698455 38 H 11.127164 10.485723 9.398093 4.066488 5.633198 39 H 13.402273 12.556033 11.561415 5.818868 3.484595 40 H 12.634963 11.193343 10.588997 4.856647 3.491354 41 H 10.162365 8.782741 8.145452 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441280 10.018509 8.097811 7.286559 8.287245 27 C 12.703045 11.343870 9.339619 8.545738 9.479460 28 C 12.959989 11.785373 9.625551 8.829253 9.615488 29 C 11.995006 10.981004 8.733577 7.926248 8.588409 30 C 10.654055 9.608268 7.394732 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654529 7.955485 6.557268 5.689066 6.847421 38 H 11.415872 9.845807 8.110183 7.328411 8.435421 39 H 13.575854 12.131046 10.206430 9.435258 10.422349 40 H 12.383783 11.525599 9.208672 8.423841 8.950409 41 H 9.942333 9.061685 6.785471 5.939903 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742095 6.165854 5.524378 4.314032 23 C 6.509100 7.736554 8.337997 7.848752 6.698769 24 C 6.612693 7.740263 8.114284 7.460818 6.338333 25 C 7.918072 8.963329 9.218842 8.503293 7.447994 26 C 9.070628 10.160492 10.505105 9.842207 8.768886 27 C 10.293117 11.323649 11.579135 10.873452 9.851291 28 C 10.502777 11.427555 11.517002 10.733067 9.795339 29 C 9.532316 10.384467 10.362720 9.524619 8.637412 30 C 8.201823 9.107612 9.154042 8.336018 7.386555 31 C 11.862275 12.741439 12.770134 11.966729 11.077668 32 H 4.597015 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368901 8.601697 9.281314 8.861147 7.728433 38 H 9.134988 10.296073 10.773644 10.186379 9.068256 39 H 11.194572 12.254177 12.567268 11.893916 10.855602 40 H 9.929290 10.678610 10.518705 9.629453 8.837176 41 H 7.500184 8.329225 8.265390 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159746 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892986 4.636605 6.310904 6.641691 8.012568 35 H 6.067218 7.165129 9.292810 9.036995 10.083745 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081462 43 H 2.828947 3.538338 5.256499 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663954 13.865459 12.852366 11.528234 33 H 9.589481 10.945751 11.504647 10.809026 9.434464 34 H 9.054412 10.332279 10.679865 9.820278 8.468725 35 H 11.375058 12.404996 12.283318 11.103565 9.947074 36 H 6.241206 7.311720 7.303596 6.217305 4.921497 37 H 2.892100 4.220926 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245916 9.402224 9.547362 8.565570 7.282979 43 H 7.731381 8.995350 9.398643 8.628811 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494645 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590163 10.691906 7.331816 7.063747 10.222188 38 H 4.581907 12.432694 9.311400 8.993237 11.677562 39 H 2.669250 14.558623 11.667739 11.168290 13.399977 40 H 2.672855 13.185775 11.440791 10.317023 11.195642 41 H 4.600288 10.766878 8.997360 7.879580 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589296 2.240901 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381391 10.315774 8.934387 43 H 3.403370 6.086131 7.641361 9.793956 9.193224 41 42 43 41 H 0.000000 42 H 6.583043 0.000000 43 H 6.829260 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159458606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709795995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000005 -0.000000002 2 9 -0.000000479 -0.000000435 0.000000217 3 9 -0.000000692 0.000000198 -0.000000057 4 8 0.000000188 0.000000129 -0.000000053 5 1 0.000000186 -0.000000090 0.000000031 6 7 -0.000000221 0.000000564 -0.000000254 7 7 -0.000000535 0.000000538 -0.000000247 8 7 -0.000000242 0.000000533 -0.000000230 9 7 0.000000160 -0.000000028 -0.000000006 10 7 0.000000521 -0.000000498 0.000000208 11 6 -0.000000504 0.000000567 -0.000000249 12 6 -0.000000055 0.000000533 -0.000000241 13 6 -0.000000187 0.000000465 -0.000000214 14 6 -0.000000075 0.000000200 -0.000000098 15 6 -0.000000376 -0.000000047 0.000000003 16 6 -0.000000298 -0.000000148 0.000000090 17 6 -0.000000528 -0.000000270 0.000000148 18 6 -0.000000816 -0.000000274 0.000000173 19 6 -0.000000914 -0.000000193 0.000000031 20 6 -0.000000682 0.000000003 -0.000000011 21 6 -0.000000081 0.000000084 -0.000000062 22 6 0.000000156 0.000000005 0.000000023 23 6 0.000000666 -0.000000124 0.000000025 24 6 0.000000424 -0.000000128 0.000000045 25 6 0.000000444 -0.000000198 0.000000102 26 6 0.000000724 -0.000000216 0.000000086 27 6 0.000000744 -0.000000298 0.000000120 28 6 0.000000481 -0.000000353 0.000000168 29 6 0.000000204 -0.000000319 0.000000154 30 6 0.000000195 -0.000000253 0.000000099 31 6 0.000000499 -0.000000425 0.000000200 32 1 -0.000000700 0.000000591 -0.000000256 33 1 0.000000181 0.000000499 -0.000000229 34 1 -0.000000087 -0.000000157 0.000000076 35 1 -0.000000988 -0.000000443 0.000000228 36 1 -0.000000293 0.000000092 -0.000000033 37 1 0.000000897 -0.000000134 0.000000049 38 1 0.000000929 -0.000000163 0.000000059 39 1 0.000000959 -0.000000301 0.000000123 40 1 0.000000003 -0.000000373 0.000000176 41 1 -0.000000024 -0.000000236 0.000000105 42 1 -0.000000362 0.000000525 -0.000000235 43 1 0.000000034 0.000000582 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000988 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000011 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.18D-11 DEPred=-1.15D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.70989247D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 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0.12737 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 0.00000 -0.00003 -0.00003 -2.96715 D80 0.17258 -0.00000 0.00000 -0.00003 -0.00003 0.17255 D81 0.19364 -0.00000 0.00000 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0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.825789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190908 5.320774 7.767732 2 9 0 -0.083851 7.408573 1.301460 3 9 0 3.023831 10.139021 4.855564 4 8 0 2.705935 5.902438 5.080489 5 1 0 1.753015 5.744100 5.047657 6 7 0 4.790333 6.209173 1.518909 7 7 0 4.790068 8.214304 2.570605 8 7 0 4.681796 7.206352 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112504 9.178046 15.967686 11 6 0 4.855791 7.563851 1.423995 12 6 0 4.670882 6.022922 2.818361 13 6 0 4.425368 7.483160 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313788 7.389140 3.191953 17 6 0 0.638642 8.094475 2.203743 18 6 0 0.638867 9.495147 2.177031 19 6 0 1.427168 10.145323 3.095523 20 6 0 2.153018 9.479378 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210272 7.097096 7.635761 23 6 0 1.754872 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215210 6.443636 12.212618 27 6 0 0.857570 6.921028 13.464283 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622601 9.153164 12.534090 30 6 0 0.980714 8.665586 11.286993 31 6 0 0.188210 8.776324 14.918940 32 1 0 4.962237 8.086613 0.483646 33 1 0 4.574584 5.079721 3.334965 34 1 0 1.295452 6.306348 3.159614 35 1 0 -0.023183 10.010596 1.482536 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578061 4.605296 10.009648 38 1 0 1.460572 5.391808 12.104688 39 1 0 0.812911 6.251902 14.317327 40 1 0 0.390687 10.204688 12.668844 41 1 0 1.034928 9.330072 10.431281 42 1 0 4.729540 8.509739 5.044906 43 1 0 5.000990 6.799687 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165620 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024292 5.449541 4.138074 4.679066 7 N 6.491400 5.100492 3.470615 3.998482 4.632644 8 N 5.317813 5.237396 3.644847 2.866386 3.636323 9 N 2.607648 7.746681 4.761307 4.199634 4.222803 10 N 9.350054 14.772611 11.586170 11.713423 11.598241 11 C 7.237126 4.943601 4.665109 4.555450 5.105844 12 C 5.580283 5.179624 4.879061 2.998793 3.682588 13 C 4.263134 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518474 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524873 6.629816 4.442439 4.359703 24 C 2.562703 8.665296 6.088161 4.896626 4.846889 25 C 3.993160 9.902531 7.084262 6.353100 6.278002 26 C 4.687197 11.030504 8.429307 7.306327 7.219089 27 C 6.065418 12.208941 9.442363 8.645344 8.545559 28 C 6.766602 12.375457 9.301520 9.129898 9.028256 29 C 6.313871 11.389234 8.105404 8.394264 8.303387 30 C 5.003752 10.120486 6.907142 7.009427 6.932593 31 C 8.190934 13.688701 10.543682 10.554301 10.444387 32 H 8.269705 5.156700 5.204177 5.567089 6.051171 33 H 5.038793 5.591038 5.505776 2.686181 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148639 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151799 2.217522 3.379475 3.629881 37 H 2.431805 9.298002 7.699152 5.220276 5.094000 38 H 4.398594 11.097852 8.805090 7.151996 7.071868 39 H 6.757446 13.097895 10.465315 9.435298 9.331047 40 H 7.149427 11.715838 8.245308 9.025123 8.935058 41 H 4.950279 9.396673 5.974844 6.570534 6.508322 42 H 4.901829 6.196345 2.366401 3.300646 4.063061 43 H 3.913211 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670257 12.080819 16 C 4.034572 3.626499 3.383944 5.632830 12.978977 17 C 4.610846 4.169327 4.327233 6.712179 13.826947 18 C 5.335300 4.362102 4.820893 6.961691 13.814749 19 C 5.412012 3.913243 4.400702 6.210326 12.999954 20 C 4.899347 3.272983 3.448522 5.075146 12.145057 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858039 25 C 10.272618 9.277849 8.369647 2.435455 5.388489 26 C 11.277938 10.434716 9.440942 3.712328 4.831187 27 C 12.596243 11.653726 10.710044 4.854143 3.507450 28 C 12.995055 11.841304 11.022353 5.056573 2.592704 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523143 8.776179 2.830226 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862066 4.024869 3.517128 5.827881 13.201353 35 H 6.133684 5.251471 5.824787 7.895453 14.509331 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218664 8.870247 7.696737 3.344740 7.698459 38 H 11.127180 10.485742 9.398114 4.066493 5.633198 39 H 13.402284 12.556046 11.561430 5.818870 3.484595 40 H 12.634954 11.193329 10.588984 4.856643 3.491355 41 H 10.162356 8.782725 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643653 3.527633 2.561685 1.397339 17 C 4.321333 4.574718 4.660745 3.838275 2.404175 18 C 4.698874 5.359552 5.053453 4.369562 2.803364 19 C 4.605807 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806898 7.218523 5.641431 4.738769 5.883231 24 C 8.974043 7.624611 5.689305 4.788991 5.792462 25 C 10.328739 9.050335 7.007738 6.153478 7.062414 26 C 11.441289 10.018519 8.097824 7.286562 8.287240 27 C 12.703052 11.343879 9.339630 8.545741 9.479455 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.995000 10.981001 8.733570 7.926245 8.588407 30 C 10.654050 9.608264 7.394724 6.553234 7.256774 31 C 14.330734 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180736 4.658634 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155683 3.404455 3.747407 2.778408 2.175329 35 H 5.458423 6.302398 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557273 5.689066 6.847417 38 H 11.415888 9.845825 8.110206 7.328418 8.435416 39 H 13.575865 12.131059 10.206447 9.435262 10.422343 40 H 12.383771 11.525591 9.208658 8.423836 8.950407 41 H 9.942321 9.061675 6.785454 5.939897 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165849 5.524374 4.314030 23 C 6.509093 7.736545 8.337988 7.848746 6.698765 24 C 6.612687 7.740255 8.114275 7.460812 6.338329 25 C 7.918066 8.963321 9.218833 8.503285 7.447990 26 C 9.070616 10.160476 10.505089 9.842197 8.768882 27 C 10.293105 11.323633 11.579118 10.873441 9.851285 28 C 10.502771 11.427547 11.516992 10.733058 9.795334 29 C 9.532315 10.384466 10.362716 9.524613 8.637407 30 C 8.201824 9.107612 9.154039 8.336014 7.386550 31 C 11.862269 12.741430 12.770123 11.966719 11.077662 32 H 4.597018 4.653199 4.852118 4.853545 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368893 8.601687 9.281304 8.861140 7.728429 38 H 9.134973 10.296052 10.773624 10.186368 9.068253 39 H 11.194558 12.254157 12.567248 11.893903 10.855597 40 H 9.929294 10.678614 10.518706 9.629449 8.837170 41 H 7.500190 8.329233 8.265396 7.391336 6.490446 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225875 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699945 7.282982 8.733578 34 H 3.892985 4.636602 6.310897 6.641685 8.012563 35 H 6.067216 7.165123 9.292799 9.036984 10.083733 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499156 1.081857 2.230908 2.931941 38 H 6.199345 4.841629 2.722698 2.742883 2.165586 39 H 8.154911 6.878248 5.066316 4.656419 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408402 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697412 3.880051 6.081443 5.890122 7.081466 43 H 2.828948 3.538343 5.256508 5.446306 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422091 13.663960 13.865458 12.852360 11.528227 33 H 9.589493 10.945761 11.504651 10.809024 9.434462 34 H 9.054400 10.332269 10.679861 9.820280 8.468728 35 H 11.375037 12.404976 12.283305 11.103561 9.947072 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245931 9.402237 9.547363 8.565560 7.282969 43 H 7.731401 8.995367 9.398647 8.628804 7.304423 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066836 4.876008 3.505434 0.000000 35 H 13.494631 5.436350 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885843 37 H 6.590167 10.691909 7.331822 7.063739 10.222176 38 H 4.581906 12.432709 9.311418 8.993220 11.677536 39 H 2.669250 14.558633 11.667753 11.168275 13.399952 40 H 2.672855 13.185763 11.440785 10.317030 11.195644 41 H 4.600288 10.766865 8.997353 7.879590 9.036745 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589305 2.240892 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547349 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058693 8.381418 10.315794 8.934367 43 H 3.403369 6.086141 7.641394 9.793980 9.193208 41 42 43 41 H 0.000000 42 H 6.583019 0.000000 43 H 6.829239 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159685259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710022870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3191 997. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1714 537. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 0.000000027 -0.000000050 2 9 -0.000000501 -0.000000454 0.000000191 3 9 -0.000000754 0.000000160 -0.000000103 4 8 0.000000178 0.000000123 -0.000000050 5 1 0.000000210 -0.000000063 0.000000033 6 7 -0.000000191 0.000000536 -0.000000222 7 7 -0.000000515 0.000000578 -0.000000228 8 7 -0.000000217 0.000000525 -0.000000239 9 7 0.000000134 -0.000000119 0.000000074 10 7 0.000000516 -0.000000495 0.000000223 11 6 -0.000000542 0.000000560 -0.000000241 12 6 -0.000000099 0.000000513 -0.000000252 13 6 -0.000000142 0.000000496 -0.000000215 14 6 -0.000000168 0.000000054 -0.000000020 15 6 -0.000000350 0.000000095 -0.000000019 16 6 -0.000000306 -0.000000190 0.000000084 17 6 -0.000000556 -0.000000318 0.000000146 18 6 -0.000000854 -0.000000351 0.000000106 19 6 -0.000000824 -0.000000052 0.000000155 20 6 -0.000000603 -0.000000018 0.000000035 21 6 -0.000000078 0.000000089 0.000000035 22 6 0.000000205 0.000000014 -0.000000075 23 6 0.000000666 -0.000000065 0.000000051 24 6 0.000000422 -0.000000065 0.000000016 25 6 0.000000456 -0.000000185 0.000000062 26 6 0.000000727 -0.000000195 0.000000105 27 6 0.000000757 -0.000000266 0.000000114 28 6 0.000000488 -0.000000340 0.000000132 29 6 0.000000198 -0.000000370 0.000000142 30 6 0.000000169 -0.000000249 0.000000145 31 6 0.000000511 -0.000000441 0.000000155 32 1 -0.000000699 0.000000597 -0.000000263 33 1 0.000000185 0.000000508 -0.000000245 34 1 -0.000000085 -0.000000176 0.000000073 35 1 -0.000001015 -0.000000405 0.000000181 36 1 -0.000000292 0.000000065 -0.000000037 37 1 0.000000898 -0.000000133 0.000000050 38 1 0.000000947 -0.000000165 0.000000058 39 1 0.000000972 -0.000000297 0.000000119 40 1 -0.000000004 -0.000000397 0.000000170 41 1 -0.000000038 -0.000000253 0.000000119 42 1 -0.000000365 0.000000537 -0.000000234 43 1 0.000000019 0.000000587 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001015 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000022 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.36D-12 DEPred=-1.83D-12 R=-7.47D-01 Trust test=-7.47D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.30357984D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00007 0.00007 -2.96708 D80 0.17255 0.00000 0.00000 0.00007 0.00007 0.17261 D81 0.19361 0.00000 0.00000 0.00007 0.00007 0.19368 D82 -2.94988 0.00000 0.00000 0.00007 0.00007 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.893455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190893 5.320777 7.767731 2 9 0 -0.083836 7.408610 1.301438 3 9 0 3.023850 10.139020 4.855568 4 8 0 2.705904 5.902440 5.080486 5 1 0 1.752983 5.744114 5.047656 6 7 0 4.790320 6.209152 1.518915 7 7 0 4.790078 8.214282 2.570613 8 7 0 4.681789 7.206331 3.464343 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112505 9.178032 15.967693 11 6 0 4.855796 7.563829 1.424003 12 6 0 4.670862 6.022902 2.818367 13 6 0 4.425359 7.483142 4.851304 14 6 0 2.925395 7.294826 5.180925 15 6 0 2.069769 8.089620 4.135555 16 6 0 1.313789 7.389160 3.191942 17 6 0 0.638659 8.094503 2.203727 18 6 0 0.638901 9.495175 2.177015 19 6 0 1.427202 10.145342 3.095514 20 6 0 2.153036 9.479387 4.039605 21 6 0 2.572269 7.821419 6.510674 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399412 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215294 6.443650 12.212634 27 6 0 0.857654 6.921038 13.464301 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622524 9.153147 12.534081 30 6 0 0.980638 8.665572 11.286982 31 6 0 0.188211 8.776314 14.918946 32 1 0 4.962252 8.086590 0.483655 33 1 0 4.574549 5.079701 3.334970 34 1 0 1.295440 6.306368 3.159602 35 1 0 -0.023135 10.010633 1.482513 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009650 38 1 0 1.460724 5.391837 12.104714 39 1 0 0.813058 6.251922 14.317356 40 1 0 0.390546 10.204657 12.668825 41 1 0 1.034791 9.330050 10.431260 42 1 0 4.729541 8.509717 5.044914 43 1 0 5.000970 6.799661 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165639 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492059 4.578995 0.966543 0.000000 6 N 6.825974 5.024281 5.449544 4.138073 4.679069 7 N 6.491392 5.100485 3.470619 3.998482 4.632647 8 N 5.317803 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746696 4.761307 4.199633 4.222801 10 N 9.350051 14.772634 11.586179 11.713420 11.598235 11 C 7.237118 4.943590 4.665113 4.555449 5.105847 12 C 5.580271 5.179615 4.879064 2.998792 3.682590 13 C 4.263122 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407895 1.344088 4.111137 4.165860 3.854086 18 C 7.147754 2.375444 3.643785 5.060671 4.853063 19 C 6.759384 3.604393 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397035 2.669616 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524898 6.629815 4.442438 4.359707 24 C 2.562702 8.665317 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084263 6.353098 6.278000 26 C 4.687196 11.030552 8.429297 7.306324 7.219098 27 C 6.065417 12.208987 9.442356 8.645341 8.545565 28 C 6.766599 12.375480 9.301526 9.129895 9.028251 29 C 6.313868 11.389232 8.105422 8.394262 8.303373 30 C 5.003750 10.120482 6.907159 7.009425 6.932577 31 C 8.190931 13.688723 10.543690 10.554299 10.444382 32 H 8.269698 5.156688 5.204181 5.567088 6.051174 33 H 5.038780 5.591031 5.505778 2.686179 3.366894 34 H 4.796673 2.563223 4.533533 2.417098 2.022430 35 H 8.148658 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298030 7.699152 5.220276 5.094005 38 H 4.398593 11.097919 8.805067 7.151990 7.071886 39 H 6.757445 13.097957 10.465303 9.435294 9.331060 40 H 7.149424 11.715818 8.245336 9.025122 8.935037 41 H 4.950276 9.396643 5.974875 6.570533 6.508297 42 H 4.901817 6.196342 2.366403 3.300646 4.063062 43 H 3.913191 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298458 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794350 14.343647 13 C 3.586232 2.422630 1.437373 4.685474 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626495 3.383941 5.632841 12.978991 17 C 4.610836 4.169320 4.327228 6.712193 13.826968 18 C 5.335291 4.362095 4.820889 6.961706 13.814775 19 C 5.412007 3.913240 4.400700 6.210337 12.999977 20 C 4.899345 3.272983 3.448522 5.075153 12.145072 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697831 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957143 6.838777 2.308627 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388488 26 C 11.277918 10.434692 9.440915 3.712323 4.831186 27 C 12.596225 11.653707 10.710022 4.854140 3.507450 28 C 12.995051 11.841303 11.022349 5.056574 2.592704 29 C 12.139666 10.840695 10.125604 4.214262 3.511493 30 C 10.768603 9.523161 8.776195 2.830233 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517124 5.827890 13.201362 35 H 6.133672 5.251463 5.824781 7.895472 14.509364 36 H 6.190330 4.678733 4.164563 2.552755 9.713808 37 H 9.218655 8.870239 7.696726 3.344740 7.698449 38 H 11.127144 10.485698 9.398066 4.066482 5.633199 39 H 13.402259 12.556016 11.561396 5.818865 3.484594 40 H 12.634973 11.193362 10.589013 4.856652 3.491354 41 H 10.162376 8.782761 8.145472 2.467480 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966586 43 H 4.011318 3.242777 2.081802 4.627136 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573793 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574711 4.660742 3.838275 2.404175 18 C 4.698865 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252871 4.377105 3.836530 2.391772 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218511 5.641418 4.738768 5.883240 24 C 8.974037 7.624601 5.689295 4.788989 5.792470 25 C 10.328735 9.050327 7.007729 6.153477 7.062423 26 C 11.441269 10.018495 8.097793 7.286555 8.287252 27 C 12.703035 11.343858 9.339604 8.545735 9.479468 28 C 12.959989 11.785370 9.625548 8.829254 9.615493 29 C 11.995014 10.981009 8.733586 7.926252 8.588413 30 C 10.654063 9.608273 7.394742 6.553241 7.256779 31 C 14.330735 13.194675 10.999234 10.223308 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155676 3.404448 3.747404 2.778408 2.175329 35 H 5.458410 6.302390 6.125852 5.454145 3.887052 36 H 5.843323 5.217542 2.930566 2.194422 2.681882 37 H 9.654525 7.955478 6.557261 5.689066 6.847427 38 H 11.415851 9.845784 8.110152 7.328402 8.435428 39 H 13.575839 12.131029 10.206408 9.435253 10.422357 40 H 12.383798 11.525610 9.208691 8.423848 8.950411 41 H 9.942349 9.061698 6.785494 5.939911 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165861 5.524383 4.314036 23 C 6.509109 7.736567 8.338010 7.848761 6.698774 24 C 6.612701 7.740274 8.114295 7.460827 6.338337 25 C 7.918080 8.963341 9.218855 8.503302 7.448000 26 C 9.070644 10.160514 10.505127 9.842221 8.768892 27 C 10.293132 11.323670 11.579157 10.873467 9.851297 28 C 10.502785 11.427567 11.517017 10.733078 9.795346 29 C 9.532316 10.384468 10.362725 9.524626 8.637419 30 C 8.201823 9.107612 9.154045 8.336024 7.386561 31 C 11.862283 12.741450 12.770149 11.966741 11.077676 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998327 5.085271 6.027155 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932128 2.699608 37 H 7.368911 8.601710 9.281328 8.861156 7.728438 38 H 9.135009 10.296102 10.773671 10.186393 9.068260 39 H 11.194592 12.254205 12.567296 11.893933 10.855609 40 H 9.929285 10.678604 10.518703 9.629458 8.837184 41 H 7.500175 8.329213 8.265383 7.391337 6.490456 42 H 4.044319 4.998006 5.092083 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021944 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544527 4.959170 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699931 7.282971 8.733568 34 H 3.892988 4.636609 6.310913 6.641698 8.012575 35 H 6.067222 7.165137 9.292826 9.037009 10.083761 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199329 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954320 6.188701 5.904560 4.627130 3.408401 41 H 4.473344 3.765982 4.049542 2.664150 2.147983 42 H 2.697412 3.880045 6.081429 5.890111 7.081457 43 H 2.828946 3.538332 5.256487 5.446288 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422073 13.663946 13.865459 12.852375 11.528242 33 H 9.589467 10.945738 11.504642 10.809028 9.434467 34 H 9.054428 10.332294 10.679871 9.820276 8.468722 35 H 11.375086 12.405024 12.283336 11.103572 9.947078 36 H 6.241201 7.311717 7.303598 6.217312 4.921505 37 H 2.892102 4.220926 5.258380 5.288542 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245895 9.402207 9.547360 8.565583 7.282993 43 H 7.731355 8.995328 9.398637 8.628820 7.304442 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066845 4.876001 3.505428 0.000000 35 H 13.494664 5.436336 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885846 37 H 6.590158 10.691903 7.331809 7.063757 10.222205 38 H 4.581907 12.432674 9.311377 8.993259 11.677596 39 H 2.669250 14.558610 11.667722 11.168310 13.400012 40 H 2.672855 13.185790 11.440800 10.317015 11.195640 41 H 4.600288 10.766893 8.997371 7.879568 9.036729 42 H 10.871581 4.586750 3.835745 4.494685 6.126287 43 H 10.777098 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589285 2.240914 0.000000 39 H 8.311500 4.674709 2.460692 0.000000 40 H 6.547371 6.311431 4.962533 4.303520 0.000000 41 H 4.118559 4.774530 4.300161 4.962437 2.487305 42 H 2.700721 7.058680 8.381355 10.315749 8.934412 43 H 3.403371 6.086120 7.641318 9.793925 9.193245 41 42 43 41 H 0.000000 42 H 6.583073 0.000000 43 H 6.829287 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159319963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709657037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000062 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2388 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2767 114. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000000039 0.000000071 2 9 -0.000000467 -0.000000433 0.000000224 3 9 -0.000000682 0.000000187 -0.000000051 4 8 0.000000137 0.000000076 -0.000000073 5 1 0.000000232 -0.000000087 0.000000031 6 7 -0.000000286 0.000000579 -0.000000293 7 7 -0.000000564 0.000000522 -0.000000273 8 7 -0.000000303 0.000000508 -0.000000228 9 7 0.000000175 -0.000000011 -0.000000022 10 7 0.000000515 -0.000000487 0.000000225 11 6 -0.000000424 0.000000589 -0.000000277 12 6 0.000000023 0.000000543 -0.000000213 13 6 -0.000000204 0.000000420 -0.000000187 14 6 -0.000000001 0.000000339 -0.000000141 15 6 -0.000000354 -0.000000162 0.000000092 16 6 -0.000000306 -0.000000120 0.000000063 17 6 -0.000000541 -0.000000321 0.000000122 18 6 -0.000000808 -0.000000214 0.000000189 19 6 -0.000000918 -0.000000200 0.000000004 20 6 -0.000000695 0.000000062 -0.000000003 21 6 -0.000000111 0.000000080 -0.000000142 22 6 0.000000111 0.000000012 0.000000079 23 6 0.000000652 -0.000000085 -0.000000008 24 6 0.000000423 -0.000000196 0.000000126 25 6 0.000000441 -0.000000205 0.000000085 26 6 0.000000742 -0.000000229 0.000000012 27 6 0.000000734 -0.000000343 0.000000134 28 6 0.000000481 -0.000000361 0.000000161 29 6 0.000000215 -0.000000265 0.000000128 30 6 0.000000217 -0.000000298 0.000000071 31 6 0.000000488 -0.000000411 0.000000252 32 1 -0.000000703 0.000000589 -0.000000257 33 1 0.000000170 0.000000511 -0.000000210 34 1 -0.000000091 -0.000000161 0.000000083 35 1 -0.000000997 -0.000000458 0.000000242 36 1 -0.000000294 0.000000118 -0.000000038 37 1 0.000000905 -0.000000114 0.000000026 38 1 0.000000911 -0.000000146 0.000000066 39 1 0.000000953 -0.000000304 0.000000130 40 1 0.000000005 -0.000000361 0.000000182 41 1 -0.000000018 -0.000000229 0.000000108 42 1 -0.000000354 0.000000522 -0.000000243 43 1 0.000000039 0.000000589 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.27D-11 DEPred=-9.89D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.45355321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43599 0.56401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00001 0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00000 0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00001 0.00000 -0.00001 2.26744 D50 -0.86609 -0.00000 -0.00001 0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 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-0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.131408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083845 7.408589 1.301451 3 9 0 3.023840 10.139020 4.855566 4 8 0 2.705921 5.902439 5.080488 5 1 0 1.753001 5.744106 5.047657 6 7 0 4.790328 6.209164 1.518912 7 7 0 4.790073 8.214294 2.570608 8 7 0 4.681793 7.206343 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112505 9.178040 15.967689 11 6 0 4.855794 7.563841 1.423998 12 6 0 4.670873 6.022913 2.818364 13 6 0 4.425364 7.483152 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069767 8.089614 4.135558 16 6 0 1.313788 7.389149 3.191948 17 6 0 0.638649 8.094487 2.203736 18 6 0 0.638882 9.495159 2.177024 19 6 0 1.427183 10.145332 3.095519 20 6 0 2.153026 9.479382 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215247 6.443642 12.212625 27 6 0 0.857607 6.921032 13.464291 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622567 9.153157 12.534086 30 6 0 0.980680 8.665580 11.286988 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962244 8.086602 0.483650 33 1 0 4.574569 5.079712 3.334968 34 1 0 1.295447 6.306357 3.159609 35 1 0 -0.023163 10.010612 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460638 5.391821 12.104699 39 1 0 0.812975 6.251911 14.317340 40 1 0 0.390625 10.204674 12.668835 41 1 0 1.034868 9.330063 10.431272 42 1 0 4.729541 8.509729 5.044910 43 1 0 5.000981 6.799675 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100489 3.470617 3.998482 4.632645 8 N 5.317809 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772621 11.586174 11.713422 11.598238 11 C 7.237123 4.943597 4.665111 4.555450 5.105846 12 C 5.580278 5.179620 4.879062 2.998792 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604393 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524884 6.629816 4.442438 4.359705 24 C 2.562703 8.665305 6.088161 4.896625 4.846888 25 C 3.993159 9.902540 7.084263 6.353099 6.278001 26 C 4.687197 11.030525 8.429303 7.306325 7.219093 27 C 6.065417 12.208961 9.442360 8.645343 8.545561 28 C 6.766601 12.375467 9.301523 9.129897 9.028254 29 C 6.313870 11.389233 8.105412 8.394263 8.303380 30 C 5.003751 10.120484 6.907150 7.009426 6.932586 31 C 8.190933 13.688710 10.543685 10.554300 10.444385 32 H 8.269702 5.156696 5.204179 5.567089 6.051172 33 H 5.038787 5.591035 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417098 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398593 11.097881 8.805080 7.151993 7.071876 39 H 6.757445 13.097922 10.465310 9.435296 9.331053 40 H 7.149426 11.715829 8.245320 9.025123 8.935049 41 H 4.950278 9.396660 5.974857 6.570534 6.508311 42 H 4.901824 6.196343 2.366402 3.300646 4.063061 43 H 3.913202 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961697 13.814760 19 C 5.412010 3.913242 4.400701 6.210331 12.999964 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765169 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277929 10.434705 9.440930 3.712326 4.831187 27 C 12.596235 11.653718 10.710034 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139661 10.840685 10.125596 4.214259 3.511493 30 C 10.768598 9.523151 8.776186 2.830229 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201357 35 H 6.133679 5.251468 5.824784 7.895461 14.509345 36 H 6.190330 4.678731 4.164562 2.552755 9.713805 37 H 9.218660 8.870244 7.696732 3.344740 7.698455 38 H 11.127164 10.485723 9.398093 4.066488 5.633199 39 H 13.402273 12.556033 11.561415 5.818868 3.484595 40 H 12.634963 11.193344 10.588997 4.856647 3.491354 41 H 10.162365 8.782741 8.145453 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441280 10.018509 8.097810 7.286559 8.287245 27 C 12.703045 11.343870 9.339619 8.545738 9.479460 28 C 12.959989 11.785373 9.625551 8.829253 9.615488 29 C 11.995006 10.981004 8.733577 7.926248 8.588409 30 C 10.654056 9.608268 7.394732 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654529 7.955484 6.557268 5.689066 6.847421 38 H 11.415872 9.845807 8.110182 7.328411 8.435421 39 H 13.575854 12.131046 10.206430 9.435258 10.422349 40 H 12.383783 11.525599 9.208673 8.423841 8.950409 41 H 9.942333 9.061686 6.785472 5.939903 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742095 6.165855 5.524378 4.314033 23 C 6.509100 7.736555 8.337998 7.848753 6.698769 24 C 6.612693 7.740263 8.114284 7.460818 6.338333 25 C 7.918072 8.963330 9.218842 8.503293 7.447994 26 C 9.070628 10.160492 10.505105 9.842207 8.768886 27 C 10.293117 11.323649 11.579135 10.873452 9.851291 28 C 10.502777 11.427555 11.517003 10.733067 9.795339 29 C 9.532316 10.384467 10.362720 9.524619 8.637412 30 C 8.201823 9.107612 9.154042 8.336018 7.386555 31 C 11.862275 12.741439 12.770134 11.966729 11.077668 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368901 8.601697 9.281315 8.861147 7.728433 38 H 9.134988 10.296074 10.773644 10.186379 9.068256 39 H 11.194573 12.254178 12.567269 11.893916 10.855602 40 H 9.929290 10.678609 10.518705 9.629453 8.837176 41 H 7.500183 8.329224 8.265390 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733574 34 H 3.892986 4.636605 6.310904 6.641691 8.012568 35 H 6.067218 7.165129 9.292811 9.036995 10.083745 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697412 3.880048 6.081437 5.890118 7.081462 43 H 2.828947 3.538338 5.256498 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663954 13.865459 12.852367 11.528234 33 H 9.589481 10.945751 11.504647 10.809026 9.434464 34 H 9.054412 10.332280 10.679865 9.820278 8.468725 35 H 11.375058 12.404997 12.283318 11.103565 9.947074 36 H 6.241206 7.311720 7.303596 6.217305 4.921497 37 H 2.892100 4.220926 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245915 9.402224 9.547362 8.565570 7.282979 43 H 7.731381 8.995350 9.398643 8.628811 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494645 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590163 10.691906 7.331816 7.063747 10.222189 38 H 4.581907 12.432694 9.311400 8.993237 11.677562 39 H 2.669250 14.558623 11.667739 11.168290 13.399978 40 H 2.672855 13.185775 11.440791 10.317023 11.195642 41 H 4.600288 10.766878 8.997360 7.879580 9.036738 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589296 2.240902 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547359 6.311440 4.962533 4.303520 0.000000 41 H 4.118544 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381390 10.315774 8.934387 43 H 3.403370 6.086131 7.641361 9.793956 9.193224 41 42 43 41 H 0.000000 42 H 6.583043 0.000000 43 H 6.829260 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159395163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709732553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.98D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 0.000000001 -0.000000022 2 9 -0.000000482 -0.000000437 0.000000214 3 9 -0.000000705 0.000000189 -0.000000065 4 8 0.000000177 0.000000125 -0.000000054 5 1 0.000000198 -0.000000086 0.000000032 6 7 -0.000000221 0.000000553 -0.000000259 7 7 -0.000000531 0.000000533 -0.000000239 8 7 -0.000000243 0.000000532 -0.000000241 9 7 0.000000160 -0.000000033 -0.000000014 10 7 0.000000519 -0.000000499 0.000000210 11 6 -0.000000504 0.000000580 -0.000000248 12 6 -0.000000058 0.000000536 -0.000000225 13 6 -0.000000173 0.000000462 -0.000000213 14 6 -0.000000095 0.000000196 -0.000000068 15 6 -0.000000384 -0.000000019 -0.000000019 16 6 -0.000000294 -0.000000140 0.000000093 17 6 -0.000000528 -0.000000277 0.000000159 18 6 -0.000000821 -0.000000286 0.000000164 19 6 -0.000000895 -0.000000189 0.000000054 20 6 -0.000000673 -0.000000006 -0.000000004 21 6 -0.000000081 0.000000078 -0.000000050 22 6 0.000000168 0.000000017 -0.000000003 23 6 0.000000665 -0.000000126 0.000000027 24 6 0.000000425 -0.000000113 0.000000048 25 6 0.000000445 -0.000000191 0.000000098 26 6 0.000000724 -0.000000218 0.000000125 27 6 0.000000739 -0.000000239 0.000000130 28 6 0.000000479 -0.000000350 0.000000174 29 6 0.000000194 -0.000000357 0.000000193 30 6 0.000000177 -0.000000227 0.000000118 31 6 0.000000520 -0.000000450 0.000000131 32 1 -0.000000700 0.000000591 -0.000000259 33 1 0.000000180 0.000000502 -0.000000233 34 1 -0.000000088 -0.000000159 0.000000076 35 1 -0.000000991 -0.000000438 0.000000220 36 1 -0.000000293 0.000000081 -0.000000033 37 1 0.000000894 -0.000000149 0.000000060 38 1 0.000000939 -0.000000170 0.000000053 39 1 0.000000968 -0.000000297 0.000000109 40 1 0.000000002 -0.000000389 0.000000165 41 1 -0.000000029 -0.000000242 0.000000101 42 1 -0.000000362 0.000000525 -0.000000236 43 1 0.000000029 0.000000587 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000012 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.36D-11 DEPred=-1.13D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.06493692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 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2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 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0.00002 0.19366 D82 -2.94985 0.00000 0.00000 0.00002 0.00002 -2.94983 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.911526D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320775 7.767731 2 9 0 -0.083842 7.408599 1.301446 3 9 0 3.023846 10.139020 4.855567 4 8 0 2.705914 5.902439 5.080487 5 1 0 1.752993 5.744109 5.047657 6 7 0 4.790324 6.209159 1.518913 7 7 0 4.790075 8.214289 2.570610 8 7 0 4.681791 7.206337 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112506 9.178037 15.967690 11 6 0 4.855795 7.563836 1.424000 12 6 0 4.670868 6.022908 2.818364 13 6 0 4.425362 7.483147 4.851301 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191946 17 6 0 0.638653 8.094495 2.203733 18 6 0 0.638890 9.495167 2.177021 19 6 0 1.427192 10.145337 3.095517 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215268 6.443646 12.212629 27 6 0 0.857628 6.921035 13.464295 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622547 9.153152 12.534083 30 6 0 0.980661 8.665576 11.286985 31 6 0 0.188210 8.776317 14.918944 32 1 0 4.962248 8.086597 0.483652 33 1 0 4.574560 5.079707 3.334968 34 1 0 1.295443 6.306362 3.159606 35 1 0 -0.023151 10.010622 1.482522 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460678 5.391829 12.104706 39 1 0 0.813013 6.251917 14.317348 40 1 0 0.390588 10.204667 12.668830 41 1 0 1.034832 9.330057 10.431266 42 1 0 4.729542 8.509723 5.044911 43 1 0 5.000976 6.799668 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024286 5.449543 4.138074 4.679069 7 N 6.491395 5.100488 3.470617 3.998482 4.632647 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746690 4.761307 4.199634 4.222801 10 N 9.350052 14.772625 11.586176 11.713421 11.598236 11 C 7.237121 4.943595 4.665111 4.555450 5.105847 12 C 5.580275 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524889 6.629816 4.442438 4.359706 24 C 2.562703 8.665310 6.088161 4.896625 4.846888 25 C 3.993159 9.902545 7.084263 6.353099 6.278001 26 C 4.687197 11.030536 8.429300 7.306325 7.219095 27 C 6.065417 12.208971 9.442358 8.645342 8.545563 28 C 6.766600 12.375471 9.301524 9.129896 9.028252 29 C 6.313869 11.389230 8.105417 8.394263 8.303376 30 C 5.003750 10.120481 6.907154 7.009426 6.932582 31 C 8.190932 13.688714 10.543687 10.554300 10.444383 32 H 8.269701 5.156694 5.204179 5.567089 6.051174 33 H 5.038784 5.591033 5.505777 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148652 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298021 7.699152 5.220276 5.094003 38 H 4.398593 11.097897 8.805074 7.151992 7.071881 39 H 6.757445 13.097937 10.465307 9.435296 9.331056 40 H 7.149425 11.715822 8.245328 9.025123 8.935043 41 H 4.950277 9.396650 5.974865 6.570534 6.508304 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080826 16 C 4.034567 3.626497 3.383942 5.632837 12.978985 17 C 4.610840 4.169323 4.327230 6.712188 13.826960 18 C 5.335294 4.362098 4.820890 6.961700 13.814765 19 C 5.412009 3.913241 4.400700 6.210333 12.999968 20 C 4.899346 3.272983 3.448522 5.075151 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838781 2.308627 7.765168 24 C 8.852586 7.979643 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369643 2.435455 5.388488 26 C 11.277925 10.434700 9.440924 3.712325 4.831186 27 C 12.596231 11.653713 10.710029 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139664 10.840690 10.125600 4.214261 3.511493 30 C 10.768601 9.523156 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617843 14.083699 34 H 3.862061 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251466 5.824783 7.895465 14.509351 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127156 10.485712 9.398081 4.066486 5.633199 39 H 13.402267 12.556025 11.561407 5.818867 3.484594 40 H 12.634968 11.193352 10.589005 4.856649 3.491354 41 H 10.162370 8.782750 8.145462 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962570 3.643649 3.527632 2.561685 1.397339 17 C 4.321328 4.574713 4.660744 3.838275 2.404175 18 C 4.698869 5.359548 5.053452 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640914 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441276 10.018503 8.097803 7.286557 8.287248 27 C 12.703041 11.343865 9.339613 8.545737 9.479463 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588410 30 C 10.654059 9.608271 7.394737 6.553238 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458416 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557265 5.689066 6.847424 38 H 11.415863 9.845797 8.110169 7.328407 8.435425 39 H 13.575847 12.131039 10.206421 9.435256 10.422352 40 H 12.383790 11.525605 9.208681 8.423844 8.950409 41 H 9.942340 9.061692 6.785482 5.939906 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542736 5.742098 6.165857 5.524380 4.314034 23 C 6.509104 7.736559 8.338003 7.848756 6.698771 24 C 6.612696 7.740267 8.114288 7.460822 6.338335 25 C 7.918075 8.963334 9.218847 8.503296 7.447996 26 C 9.070635 10.160501 10.505114 9.842213 8.768888 27 C 10.293123 11.323657 11.579144 10.873458 9.851293 28 C 10.502779 11.427559 11.517007 10.733071 9.795342 29 C 9.532315 10.384466 10.362720 9.524621 8.637415 30 C 8.201822 9.107610 9.154041 8.336020 7.386557 31 C 11.862277 12.741442 12.770139 11.966733 11.077671 32 H 4.597014 4.653194 4.852112 4.853542 4.740925 33 H 3.998328 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368905 8.601703 9.281320 8.861151 7.728435 38 H 9.134997 10.296086 10.773655 10.186385 9.068257 39 H 11.194581 12.254189 12.567280 11.893923 10.855605 40 H 9.929287 10.678605 10.518702 9.629453 8.837179 41 H 7.500178 8.329218 8.265385 7.391335 6.490453 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795788 29 C 6.469652 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826875 9.942857 11.273785 33 H 4.648789 5.306277 6.699936 7.282975 8.733572 34 H 3.892987 4.636606 6.310908 6.641693 8.012571 35 H 6.067219 7.165132 9.292817 9.037000 10.083751 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188699 5.904563 4.627130 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081434 5.890115 7.081460 43 H 2.828947 3.538336 5.256494 5.446294 6.767966 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663951 13.865459 12.852371 11.528238 33 H 9.589476 10.945746 11.504645 10.809028 9.434466 34 H 9.054419 10.332286 10.679867 9.820276 8.468723 35 H 11.375069 12.405008 12.283324 11.103566 9.947074 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220926 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245907 9.402217 9.547362 8.565577 7.282986 43 H 7.731370 8.995341 9.398641 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066841 4.876005 3.505430 0.000000 35 H 13.494651 5.436342 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590161 10.691905 7.331814 7.063751 10.222195 38 H 4.581907 12.432686 9.311390 8.993247 11.677577 39 H 2.669250 14.558617 11.667732 11.168299 13.399992 40 H 2.672855 13.185782 11.440796 10.317018 11.195638 41 H 4.600288 10.766885 8.997366 7.879574 9.036732 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240907 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547364 6.311436 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381375 10.315763 8.934399 43 H 3.403371 6.086127 7.641342 9.793942 9.193235 41 42 43 41 H 0.000000 42 H 6.583057 0.000000 43 H 6.829273 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159166699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709503975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000016 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 0.000000001 -0.000000007 2 9 -0.000000485 -0.000000445 0.000000206 3 9 -0.000000720 0.000000172 -0.000000076 4 8 0.000000147 0.000000098 -0.000000062 5 1 0.000000230 -0.000000073 0.000000033 6 7 -0.000000234 0.000000551 -0.000000262 7 7 -0.000000542 0.000000542 -0.000000242 8 7 -0.000000257 0.000000523 -0.000000250 9 7 0.000000159 -0.000000059 0.000000016 10 7 0.000000516 -0.000000489 0.000000227 11 6 -0.000000485 0.000000582 -0.000000255 12 6 -0.000000043 0.000000529 -0.000000219 13 6 -0.000000170 0.000000462 -0.000000202 14 6 -0.000000086 0.000000190 -0.000000073 15 6 -0.000000352 -0.000000028 0.000000033 16 6 -0.000000309 -0.000000161 0.000000070 17 6 -0.000000546 -0.000000324 0.000000137 18 6 -0.000000832 -0.000000280 0.000000143 19 6 -0.000000863 -0.000000137 0.000000093 20 6 -0.000000647 0.000000031 0.000000013 21 6 -0.000000095 0.000000086 -0.000000055 22 6 0.000000156 0.000000008 0.000000004 23 6 0.000000660 -0.000000077 0.000000027 24 6 0.000000417 -0.000000127 0.000000075 25 6 0.000000450 -0.000000193 0.000000069 26 6 0.000000731 -0.000000221 0.000000076 27 6 0.000000735 -0.000000275 0.000000129 28 6 0.000000482 -0.000000345 0.000000155 29 6 0.000000207 -0.000000335 0.000000161 30 6 0.000000191 -0.000000256 0.000000113 31 6 0.000000508 -0.000000441 0.000000167 32 1 -0.000000701 0.000000593 -0.000000262 33 1 0.000000178 0.000000511 -0.000000230 34 1 -0.000000089 -0.000000167 0.000000079 35 1 -0.000001010 -0.000000431 0.000000210 36 1 -0.000000293 0.000000088 -0.000000035 37 1 0.000000901 -0.000000130 0.000000044 38 1 0.000000929 -0.000000160 0.000000055 39 1 0.000000962 -0.000000302 0.000000116 40 1 0.000000005 -0.000000385 0.000000170 41 1 -0.000000025 -0.000000243 0.000000110 42 1 -0.000000361 0.000000527 -0.000000240 43 1 0.000000028 0.000000589 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001010 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.05095361D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00002 -0.00002 -2.96713 D80 0.17259 -0.00000 0.00000 -0.00002 -0.00002 0.17257 D81 0.19366 -0.00000 0.00000 -0.00003 -0.00003 0.19364 D82 -2.94983 -0.00000 0.00000 -0.00003 -0.00003 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.367812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083847 7.408585 1.301454 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790329 6.209166 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178042 15.967688 11 6 0 4.855794 7.563844 1.423997 12 6 0 4.670876 6.022916 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191950 17 6 0 0.638647 8.094484 2.203739 18 6 0 0.638877 9.495156 2.177027 19 6 0 1.427179 10.145330 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215237 6.443641 12.212623 27 6 0 0.857597 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622576 9.153159 12.534086 30 6 0 0.980689 8.665581 11.286989 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574572 5.079714 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023169 10.010608 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460621 5.391818 12.104697 39 1 0 0.812958 6.251909 14.317336 40 1 0 0.390641 10.204678 12.668837 41 1 0 1.034883 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044908 43 1 0 5.000984 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024290 5.449542 4.138074 4.679068 7 N 6.491398 5.100491 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772617 11.586173 11.713422 11.598238 11 C 7.237124 4.943599 4.665110 4.555450 5.105846 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524880 6.629816 4.442439 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353099 6.278001 26 C 4.687197 11.030519 8.429304 7.306326 7.219092 27 C 6.065418 12.208955 9.442361 8.645343 8.545560 28 C 6.766601 12.375463 9.301522 9.129897 9.028254 29 C 6.313870 11.389232 8.105410 8.394263 8.303382 30 C 5.003751 10.120483 6.907148 7.009426 6.932587 31 C 8.190933 13.688706 10.543684 10.554300 10.444385 32 H 8.269704 5.156698 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097873 8.805083 7.151994 7.071874 39 H 6.757445 13.097914 10.465311 9.435297 9.331051 40 H 7.149426 11.715829 8.245317 9.025123 8.935051 41 H 4.950278 9.396662 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670259 12.080822 16 C 4.034570 3.626498 3.383944 5.632833 12.978980 17 C 4.610844 4.169326 4.327232 6.712183 13.826952 18 C 5.335298 4.362101 4.820892 6.961695 13.814756 19 C 5.412011 3.913243 4.400701 6.210329 12.999960 20 C 4.899347 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712327 4.831186 27 C 12.596238 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862065 4.024868 3.517127 5.827883 13.201354 35 H 6.133681 5.251469 5.824785 7.895458 14.509340 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485728 9.398099 4.066490 5.633198 39 H 13.402277 12.556036 11.561419 5.818869 3.484594 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162362 8.782737 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962573 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641427 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959990 11.785374 9.625551 8.829253 9.615486 29 C 11.995005 10.981004 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155683 3.404454 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415876 9.845812 8.110189 7.328413 8.435420 39 H 13.575857 12.131050 10.206434 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950408 41 H 9.942330 9.061683 6.785467 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542733 5.742094 6.165853 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848750 6.698768 24 C 6.612691 7.740260 8.114281 7.460816 6.338332 25 C 7.918070 8.963327 9.218839 8.503290 7.447993 26 C 9.070625 10.160487 10.505100 9.842204 8.768885 27 C 10.293113 11.323644 11.579130 10.873448 9.851289 28 C 10.502774 11.427552 11.516999 10.733064 9.795337 29 C 9.532315 10.384466 10.362718 9.524616 8.637410 30 C 8.201823 9.107611 9.154040 8.336016 7.386554 31 C 11.862272 12.741435 12.770130 11.966725 11.077666 32 H 4.597017 4.653198 4.852116 4.853544 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368899 8.601694 9.281312 8.861145 7.728432 38 H 9.134984 10.296068 10.773638 10.186376 9.068255 39 H 11.194568 12.254171 12.567262 11.893912 10.855600 40 H 9.929290 10.678609 10.518704 9.629451 8.837174 41 H 7.500184 8.329226 8.265390 7.391335 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282979 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012566 35 H 6.067217 7.165127 9.292807 9.036991 10.083741 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852365 11.528232 33 H 9.589485 10.945754 11.504648 10.809026 9.434464 34 H 9.054409 10.332276 10.679863 9.820277 8.468725 35 H 11.375052 12.404990 12.283313 11.103563 9.947072 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245920 9.402228 9.547363 8.565568 7.282977 43 H 7.731387 8.995355 9.398644 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876008 3.505432 0.000000 35 H 13.494640 5.436348 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885843 37 H 6.590164 10.691907 7.331818 7.063745 10.222185 38 H 4.581906 12.432698 9.311405 8.993232 11.677555 39 H 2.669250 14.558626 11.667743 11.168286 13.399970 40 H 2.672855 13.185772 11.440790 10.317024 11.195640 41 H 4.600288 10.766875 8.997359 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494688 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381398 10.315779 8.934382 43 H 3.403370 6.086134 7.641370 9.793962 9.193221 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159470268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709807739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000023 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 0.000000014 -0.000000036 2 9 -0.000000490 -0.000000441 0.000000207 3 9 -0.000000725 0.000000181 -0.000000084 4 8 0.000000202 0.000000135 -0.000000048 5 1 0.000000186 -0.000000076 0.000000033 6 7 -0.000000195 0.000000550 -0.000000236 7 7 -0.000000519 0.000000561 -0.000000234 8 7 -0.000000221 0.000000532 -0.000000233 9 7 0.000000138 -0.000000071 0.000000048 10 7 0.000000517 -0.000000497 0.000000216 11 6 -0.000000536 0.000000559 -0.000000244 12 6 -0.000000090 0.000000523 -0.000000251 13 6 -0.000000160 0.000000482 -0.000000222 14 6 -0.000000130 0.000000097 -0.000000056 15 6 -0.000000371 0.000000049 -0.000000025 16 6 -0.000000304 -0.000000176 0.000000086 17 6 -0.000000538 -0.000000273 0.000000149 18 6 -0.000000830 -0.000000313 0.000000149 19 6 -0.000000875 -0.000000156 0.000000087 20 6 -0.000000647 0.000000002 0.000000007 21 6 -0.000000071 0.000000091 -0.000000010 22 6 0.000000187 -0.000000006 -0.000000031 23 6 0.000000665 -0.000000096 0.000000049 24 6 0.000000427 -0.000000094 0.000000021 25 6 0.000000451 -0.000000190 0.000000079 26 6 0.000000724 -0.000000206 0.000000109 27 6 0.000000756 -0.000000277 0.000000112 28 6 0.000000483 -0.000000345 0.000000153 29 6 0.000000198 -0.000000354 0.000000148 30 6 0.000000177 -0.000000243 0.000000125 31 6 0.000000507 -0.000000434 0.000000172 32 1 -0.000000699 0.000000593 -0.000000257 33 1 0.000000184 0.000000500 -0.000000239 34 1 -0.000000085 -0.000000168 0.000000073 35 1 -0.000000996 -0.000000425 0.000000206 36 1 -0.000000293 0.000000083 -0.000000033 37 1 0.000000897 -0.000000135 0.000000050 38 1 0.000000942 -0.000000164 0.000000057 39 1 0.000000967 -0.000000301 0.000000122 40 1 -0.000000002 -0.000000384 0.000000171 41 1 -0.000000033 -0.000000247 0.000000111 42 1 -0.000000365 0.000000537 -0.000000231 43 1 0.000000026 0.000000582 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 4.14D-11 DEPred=-1.37D-12 R=-3.03D+01 Trust test=-3.03D+01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.29803185D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00004 0.00004 -2.96709 D80 0.17257 0.00000 0.00000 0.00004 0.00004 0.17260 D81 0.19364 0.00000 0.00000 0.00004 0.00004 0.19367 D82 -2.94985 0.00000 0.00000 0.00004 0.00004 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.931596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190896 5.320776 7.767731 2 9 0 -0.083839 7.408606 1.301443 3 9 0 3.023849 10.139019 4.855568 4 8 0 2.705909 5.902440 5.080486 5 1 0 1.752988 5.744112 5.047656 6 7 0 4.790322 6.209155 1.518914 7 7 0 4.790077 8.214285 2.570611 8 7 0 4.681790 7.206334 3.464341 9 7 0 1.891361 7.702493 8.786325 10 7 0 -0.112507 9.178035 15.967691 11 6 0 4.855796 7.563832 1.424001 12 6 0 4.670865 6.022905 2.818365 13 6 0 4.425360 7.483144 4.851302 14 6 0 2.925398 7.294826 5.180925 15 6 0 2.069769 8.089619 4.135556 16 6 0 1.313788 7.389157 3.191944 17 6 0 0.638656 8.094500 2.203731 18 6 0 0.638896 9.495172 2.177018 19 6 0 1.427198 10.145340 3.095516 20 6 0 2.153035 9.479386 4.039606 21 6 0 2.572271 7.821419 6.510674 22 6 0 2.210263 7.097098 7.635760 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215282 6.443649 12.212632 27 6 0 0.857642 6.921037 13.464299 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622533 9.153149 12.534081 30 6 0 0.980647 8.665574 11.286983 31 6 0 0.188209 8.776315 14.918945 32 1 0 4.962250 8.086593 0.483653 33 1 0 4.574554 5.079704 3.334968 34 1 0 1.295441 6.306366 3.159604 35 1 0 -0.023143 10.010628 1.482518 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578052 4.605301 10.009650 38 1 0 1.460704 5.391834 12.104711 39 1 0 0.813038 6.251920 14.317353 40 1 0 0.390564 10.204661 12.668826 41 1 0 1.034809 9.330053 10.431262 42 1 0 4.729542 8.509719 5.044912 43 1 0 5.000973 6.799664 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165636 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492059 4.578996 0.966543 0.000000 6 N 6.825976 5.024283 5.449543 4.138074 4.679069 7 N 6.491394 5.100487 3.470618 3.998482 4.632647 8 N 5.317804 5.237391 3.644849 2.866386 3.636325 9 N 2.607648 7.746693 4.761308 4.199633 4.222801 10 N 9.350051 14.772628 11.586178 11.713420 11.598235 11 C 7.237120 4.943593 4.665111 4.555450 5.105848 12 C 5.580273 5.179617 4.879063 2.998792 3.682590 13 C 4.263124 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097582 2.351114 3.640562 2.777575 2.518479 17 C 6.407893 1.344088 4.111137 4.165860 3.854085 18 C 7.147752 2.375444 3.643785 5.060671 4.853062 19 C 6.759382 3.604392 2.376366 4.855658 4.825743 20 C 5.585194 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863966 2.956003 23 C 1.696514 8.524894 6.629816 4.442438 4.359706 24 C 2.562703 8.665313 6.088161 4.896624 4.846888 25 C 3.993159 9.902549 7.084263 6.353098 6.278000 26 C 4.687196 11.030545 8.429299 7.306324 7.219097 27 C 6.065417 12.208979 9.442357 8.645342 8.545564 28 C 6.766600 12.375475 9.301525 9.129896 9.028251 29 C 6.313869 11.389230 8.105420 8.394262 8.303374 30 C 5.003750 10.120480 6.907157 7.009425 6.932579 31 C 8.190932 13.688718 10.543689 10.554299 10.444382 32 H 8.269700 5.156691 5.204180 5.567089 6.051174 33 H 5.038782 5.591032 5.505777 2.686180 3.366894 34 H 4.796671 2.563223 4.533533 2.417098 2.022429 35 H 8.148655 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298026 7.699152 5.220276 5.094004 38 H 4.398593 11.097909 8.805071 7.151991 7.071884 39 H 6.757445 13.097947 10.465305 9.435295 9.331058 40 H 7.149424 11.715818 8.245333 9.025122 8.935039 41 H 4.950276 9.396645 5.974871 6.570533 6.508300 42 H 4.901819 6.196342 2.366402 3.300646 4.063062 43 H 3.913194 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670262 12.080828 16 C 4.034566 3.626496 3.383942 5.632838 12.978987 17 C 4.610838 4.169322 4.327229 6.712190 13.826963 18 C 5.335292 4.362097 4.820889 6.961703 13.814769 19 C 5.412008 3.913240 4.400700 6.210335 12.999972 20 C 4.899345 3.272983 3.448522 5.075152 12.145069 21 C 5.695332 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838779 2.308627 7.765167 24 C 8.852585 7.979642 7.010177 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277921 10.434696 9.440919 3.712324 4.831186 27 C 12.596228 11.653710 10.710025 4.854141 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139665 10.840693 10.125603 4.214262 3.511493 30 C 10.768602 9.523159 8.776193 2.830232 4.833904 31 C 14.398978 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083698 34 H 3.862060 4.024866 3.517125 5.827888 13.201359 35 H 6.133675 5.251465 5.824782 7.895468 14.509357 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218657 8.870241 7.696728 3.344740 7.698450 38 H 11.127150 10.485705 9.398073 4.066484 5.633199 39 H 13.402263 12.556020 11.561401 5.818866 3.484594 40 H 12.634971 11.193358 10.589010 4.856650 3.491354 41 H 10.162374 8.782756 8.145467 2.467479 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627138 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643648 3.527632 2.561685 1.397339 17 C 4.321326 4.574712 4.660743 3.838275 2.404175 18 C 4.698867 5.359546 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640915 23 C 8.806892 7.218513 5.641420 4.738768 5.883239 24 C 8.974038 7.624603 5.689297 4.788990 5.792469 25 C 10.328736 9.050329 7.007731 6.153478 7.062422 26 C 11.441272 10.018499 8.097798 7.286556 8.287250 27 C 12.703038 11.343862 9.339608 8.545736 9.479466 28 C 12.959989 11.785371 9.625549 8.829254 9.615491 29 C 11.995012 10.981009 8.733585 7.926251 8.588411 30 C 10.654061 9.608272 7.394740 6.553240 7.256777 31 C 14.330735 13.194676 10.999234 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155679 3.404450 3.747405 2.778408 2.175329 35 H 5.458413 6.302391 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681881 37 H 9.654527 7.955480 6.557263 5.689066 6.847426 38 H 11.415856 9.845790 8.110160 7.328404 8.435427 39 H 13.575843 12.131034 10.206414 9.435254 10.422355 40 H 12.383794 11.525608 9.208687 8.423846 8.950410 41 H 9.942345 9.061696 6.785489 5.939909 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542738 5.742100 6.165859 5.524381 4.314035 23 C 6.509107 7.736563 8.338006 7.848759 6.698773 24 C 6.612698 7.740270 8.114291 7.460824 6.338336 25 C 7.918077 8.963337 9.218851 8.503299 7.447998 26 C 9.070639 10.160508 10.505121 9.842217 8.768890 27 C 10.293127 11.323664 11.579150 10.873462 9.851295 28 C 10.502782 11.427563 11.517011 10.733074 9.795344 29 C 9.532315 10.384466 10.362722 9.524623 8.637417 30 C 8.201822 9.107610 9.154042 8.336021 7.386559 31 C 11.862279 12.741446 12.770143 11.966737 11.077673 32 H 4.597013 4.653192 4.852110 4.853540 4.740924 33 H 3.998328 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368908 8.601707 9.281324 8.861154 7.728437 38 H 9.135003 10.296095 10.773664 10.186389 9.068259 39 H 11.194587 12.254197 12.567288 11.893928 10.855607 40 H 9.929285 10.678603 10.518701 9.629455 8.837181 41 H 7.500175 8.329214 8.265383 7.391335 6.490454 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099946 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104801 4.159748 3.782086 2.477236 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699933 7.282973 8.733570 34 H 3.892987 4.636608 6.310910 6.641695 8.012573 35 H 6.067220 7.165135 9.292821 9.037004 10.083756 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199332 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954318 6.188700 5.904561 4.627129 3.408401 41 H 4.473341 3.765980 4.049543 2.664150 2.147983 42 H 2.697412 3.880046 6.081431 5.890113 7.081459 43 H 2.828947 3.538334 5.256490 5.446292 6.767963 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865459 12.852373 11.528240 33 H 9.589471 10.945742 11.504644 10.809028 9.434467 34 H 9.054423 10.332290 10.679869 9.820275 8.468722 35 H 11.375078 12.405016 12.283329 11.103568 9.947075 36 H 6.241202 7.311718 7.303598 6.217311 4.921503 37 H 2.892102 4.220926 5.258381 5.288544 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245900 9.402212 9.547361 8.565581 7.282991 43 H 7.731363 8.995334 9.398639 8.628819 7.304441 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066843 4.876004 3.505429 0.000000 35 H 13.494657 5.436339 6.991738 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885845 37 H 6.590159 10.691904 7.331811 7.063754 10.222200 38 H 4.581907 12.432680 9.311383 8.993253 11.677587 39 H 2.669250 14.558613 11.667727 11.168304 13.400002 40 H 2.672855 13.185786 11.440798 10.317016 11.195637 41 H 4.600288 10.766890 8.997369 7.879570 9.036729 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240911 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547368 6.311433 4.962533 4.303520 0.000000 41 H 4.118556 4.774532 4.300161 4.962437 2.487305 42 H 2.700721 7.058682 8.381364 10.315755 8.934407 43 H 3.403371 6.086123 7.641329 9.793933 9.193241 41 42 43 41 H 0.000000 42 H 6.583067 0.000000 43 H 6.829281 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159181921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709519096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000034 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3191 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000000014 0.000000024 2 9 -0.000000477 -0.000000441 0.000000213 3 9 -0.000000688 0.000000190 -0.000000049 4 8 0.000000141 0.000000099 -0.000000066 5 1 0.000000226 -0.000000086 0.000000031 6 7 -0.000000254 0.000000564 -0.000000275 7 7 -0.000000551 0.000000528 -0.000000252 8 7 -0.000000275 0.000000522 -0.000000244 9 7 0.000000174 -0.000000035 -0.000000025 10 7 0.000000518 -0.000000491 0.000000218 11 6 -0.000000460 0.000000585 -0.000000261 12 6 -0.000000016 0.000000536 -0.000000213 13 6 -0.000000187 0.000000447 -0.000000195 14 6 -0.000000049 0.000000265 -0.000000095 15 6 -0.000000356 -0.000000104 0.000000053 16 6 -0.000000301 -0.000000139 0.000000074 17 6 -0.000000540 -0.000000317 0.000000139 18 6 -0.000000826 -0.000000260 0.000000159 19 6 -0.000000895 -0.000000146 0.000000043 20 6 -0.000000678 0.000000017 0.000000000 21 6 -0.000000103 0.000000079 -0.000000087 22 6 0.000000137 0.000000023 0.000000041 23 6 0.000000660 -0.000000102 0.000000009 24 6 0.000000422 -0.000000143 0.000000079 25 6 0.000000443 -0.000000199 0.000000090 26 6 0.000000731 -0.000000227 0.000000066 27 6 0.000000727 -0.000000277 0.000000136 28 6 0.000000479 -0.000000352 0.000000171 29 6 0.000000209 -0.000000318 0.000000174 30 6 0.000000200 -0.000000261 0.000000097 31 6 0.000000508 -0.000000440 0.000000171 32 1 -0.000000702 0.000000592 -0.000000260 33 1 0.000000175 0.000000509 -0.000000223 34 1 -0.000000089 -0.000000159 0.000000082 35 1 -0.000001002 -0.000000443 0.000000226 36 1 -0.000000294 0.000000092 -0.000000037 37 1 0.000000901 -0.000000129 0.000000042 38 1 0.000000922 -0.000000158 0.000000057 39 1 0.000000958 -0.000000301 0.000000114 40 1 0.000000007 -0.000000380 0.000000171 41 1 -0.000000021 -0.000000237 0.000000106 42 1 -0.000000358 0.000000520 -0.000000243 43 1 0.000000033 0.000000590 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001002 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.32D-11 DEPred=-2.93D-12 R= 7.91D+00 Trust test= 7.91D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.46028951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00006 -0.00006 -2.96715 D80 0.17260 -0.00000 0.00000 -0.00006 -0.00006 0.17255 D81 0.19367 -0.00000 0.00000 -0.00006 -0.00006 0.19362 D82 -2.94981 -0.00000 0.00000 -0.00006 -0.00006 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.966279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083852 7.408574 1.301461 3 9 0 3.023833 10.139020 4.855564 4 8 0 2.705934 5.902438 5.080489 5 1 0 1.753014 5.744100 5.047657 6 7 0 4.790333 6.209173 1.518908 7 7 0 4.790069 8.214303 2.570605 8 7 0 4.681795 7.206351 3.464336 9 7 0 1.891365 7.702490 8.786325 10 7 0 -0.112506 9.178046 15.967686 11 6 0 4.855792 7.563851 1.423995 12 6 0 4.670882 6.022922 2.818361 13 6 0 4.425368 7.483159 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069767 8.089610 4.135561 16 6 0 1.313787 7.389140 3.191954 17 6 0 0.638642 8.094476 2.203744 18 6 0 0.638867 9.495148 2.177032 19 6 0 1.427169 10.145324 3.095523 20 6 0 2.153019 9.479378 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215212 6.443637 12.212618 27 6 0 0.857572 6.921028 13.464283 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622599 9.153164 12.534089 30 6 0 0.980711 8.665585 11.286992 31 6 0 0.188209 8.776324 14.918940 32 1 0 4.962238 8.086612 0.483646 33 1 0 4.574582 5.079720 3.334965 34 1 0 1.295451 6.306349 3.159614 35 1 0 -0.023183 10.010597 1.482537 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578061 4.605296 10.009648 38 1 0 1.460576 5.391809 12.104689 39 1 0 0.812915 6.251903 14.317328 40 1 0 0.390682 10.204687 12.668842 41 1 0 1.034924 9.330072 10.431280 42 1 0 4.729541 8.509737 5.044906 43 1 0 5.000990 6.799685 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165620 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024294 5.449541 4.138075 4.679067 7 N 6.491400 5.100493 3.470614 3.998482 4.632644 8 N 5.317813 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746680 4.761307 4.199634 4.222803 10 N 9.350054 14.772610 11.586170 11.713422 11.598240 11 C 7.237126 4.943603 4.665109 4.555451 5.105845 12 C 5.580283 5.179625 4.879061 2.998793 3.682588 13 C 4.263134 5.739336 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060671 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524873 6.629816 4.442439 4.359703 24 C 2.562703 8.665295 6.088162 4.896626 4.846888 25 C 3.993160 9.902530 7.084262 6.353100 6.278002 26 C 4.687197 11.030504 8.429307 7.306327 7.219089 27 C 6.065418 12.208941 9.442362 8.645344 8.545558 28 C 6.766602 12.375456 9.301520 9.129898 9.028255 29 C 6.313871 11.389232 8.105405 8.394264 8.303386 30 C 5.003752 10.120484 6.907143 7.009427 6.932592 31 C 8.190934 13.688699 10.543682 10.554301 10.444386 32 H 8.269706 5.156703 5.204177 5.567090 6.051172 33 H 5.038793 5.591038 5.505775 2.686180 3.366892 34 H 4.796661 2.563223 4.533533 2.417099 2.022423 35 H 8.148639 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151798 2.217522 3.379474 3.629881 37 H 2.431806 9.298002 7.699152 5.220276 5.094000 38 H 4.398594 11.097853 8.805089 7.151996 7.071869 39 H 6.757446 13.097896 10.465315 9.435298 9.331047 40 H 7.149427 11.715835 8.245309 9.025123 8.935057 41 H 4.950279 9.396670 5.974845 6.570534 6.508321 42 H 4.901828 6.196345 2.366401 3.300646 4.063061 43 H 3.913210 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080819 16 C 4.034573 3.626500 3.383945 5.632830 12.978976 17 C 4.610847 4.169328 4.327233 6.712178 13.826946 18 C 5.335300 4.362103 4.820893 6.961690 13.814747 19 C 5.412012 3.913244 4.400702 6.210325 12.999953 20 C 4.899347 3.272984 3.448522 5.075146 12.145057 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896438 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858038 25 C 10.272619 9.277849 8.369647 2.435455 5.388488 26 C 11.277938 10.434715 9.440941 3.712328 4.831186 27 C 12.596243 11.653726 10.710044 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592703 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523144 8.776180 2.830226 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862067 4.024870 3.517128 5.827881 13.201351 35 H 6.133685 5.251472 5.824787 7.895452 14.509330 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218664 8.870247 7.696737 3.344740 7.698459 38 H 11.127179 10.485741 9.398113 4.066493 5.633198 39 H 13.402284 12.556045 11.561429 5.818870 3.484595 40 H 12.634955 11.193330 10.588985 4.856643 3.491354 41 H 10.162356 8.782726 8.145439 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962575 3.643653 3.527633 2.561685 1.397339 17 C 4.321334 4.574718 4.660745 3.838275 2.404175 18 C 4.698875 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836530 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578956 2.564514 3.640910 23 C 8.806898 7.218523 5.641431 4.738769 5.883231 24 C 8.974043 7.624611 5.689305 4.788991 5.792462 25 C 10.328739 9.050336 7.007738 6.153478 7.062414 26 C 11.441289 10.018519 8.097824 7.286562 8.287240 27 C 12.703052 11.343879 9.339630 8.545741 9.479455 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.995001 10.981001 8.733571 7.926245 8.588406 30 C 10.654050 9.608265 7.394725 6.553234 7.256773 31 C 14.330735 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155685 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302398 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557273 5.689066 6.847417 38 H 11.415887 9.845825 8.110205 7.328418 8.435416 39 H 13.575865 12.131059 10.206446 9.435261 10.422342 40 H 12.383772 11.525591 9.208659 8.423836 8.950406 41 H 9.942322 9.061676 6.785455 5.939897 6.499672 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509093 7.736545 8.337988 7.848746 6.698765 24 C 6.612686 7.740255 8.114275 7.460812 6.338329 25 C 7.918065 8.963320 9.218832 8.503285 7.447990 26 C 9.070616 10.160476 10.505089 9.842197 8.768882 27 C 10.293105 11.323633 11.579118 10.873441 9.851285 28 C 10.502770 11.427546 11.516991 10.733057 9.795333 29 C 9.532314 10.384465 10.362715 9.524612 8.637406 30 C 8.201823 9.107611 9.154038 8.336013 7.386550 31 C 11.862268 12.741429 12.770122 11.966719 11.077662 32 H 4.597020 4.653201 4.852120 4.853546 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368893 8.601687 9.281305 8.861140 7.728429 38 H 9.134973 10.296053 10.773624 10.186368 9.068253 39 H 11.194558 12.254157 12.567248 11.893903 10.855597 40 H 9.929292 10.678612 10.518704 9.629448 8.837170 41 H 7.500189 8.329231 8.265394 7.391334 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544523 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742947 6.616581 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699945 7.282982 8.733579 34 H 3.892985 4.636601 6.310897 6.641685 8.012562 35 H 6.067216 7.165122 9.292799 9.036984 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199345 4.841628 2.722698 2.742882 2.165586 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408401 41 H 4.473327 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880051 6.081442 5.890122 7.081466 43 H 2.828948 3.538343 5.256508 5.446306 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422091 13.663960 13.865458 12.852361 11.528228 33 H 9.589492 10.945761 11.504651 10.809024 9.434462 34 H 9.054400 10.332269 10.679860 9.820278 8.468727 35 H 11.375037 12.404975 12.283303 11.103559 9.947070 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298183 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245931 9.402237 9.547364 8.565561 7.282970 43 H 7.731400 8.995367 9.398648 8.628805 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066834 4.876010 3.505434 0.000000 35 H 13.494630 5.436352 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527121 5.885842 37 H 6.590167 10.691909 7.331822 7.063739 10.222176 38 H 4.581906 12.432708 9.311418 8.993220 11.677537 39 H 2.669250 14.558633 11.667753 11.168275 13.399951 40 H 2.672855 13.185764 11.440786 10.317028 11.195641 41 H 4.600288 10.766866 8.997353 7.879588 9.036742 42 H 10.871582 4.586750 3.835744 4.494688 6.126291 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589305 2.240893 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547349 6.311446 4.962533 4.303520 0.000000 41 H 4.118532 4.774544 4.300161 4.962436 2.487304 42 H 2.700717 7.058693 8.381416 10.315793 8.934369 43 H 3.403369 6.086140 7.641392 9.793979 9.193210 41 42 43 41 H 0.000000 42 H 6.583021 0.000000 43 H 6.829241 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159631388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709969022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000052 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2282 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1938 9. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 0.000000024 -0.000000043 2 9 -0.000000494 -0.000000442 0.000000206 3 9 -0.000000705 0.000000209 -0.000000063 4 8 0.000000237 0.000000160 -0.000000039 5 1 0.000000153 -0.000000080 0.000000033 6 7 -0.000000164 0.000000552 -0.000000215 7 7 -0.000000506 0.000000574 -0.000000224 8 7 -0.000000192 0.000000548 -0.000000224 9 7 0.000000125 -0.000000081 0.000000084 10 7 0.000000524 -0.000000505 0.000000198 11 6 -0.000000574 0.000000535 -0.000000234 12 6 -0.000000127 0.000000515 -0.000000276 13 6 -0.000000161 0.000000500 -0.000000239 14 6 -0.000000157 0.000000042 -0.000000056 15 6 -0.000000371 0.000000063 -0.000000050 16 6 -0.000000306 -0.000000192 0.000000090 17 6 -0.000000532 -0.000000238 0.000000161 18 6 -0.000000839 -0.000000356 0.000000137 19 6 -0.000000891 -0.000000120 0.000000079 20 6 -0.000000653 -0.000000040 -0.000000006 21 6 -0.000000052 0.000000086 0.000000013 22 6 0.000000201 -0.000000025 -0.000000034 23 6 0.000000671 -0.000000103 0.000000059 24 6 0.000000428 -0.000000080 -0.000000031 25 6 0.000000455 -0.000000204 0.000000093 26 6 0.000000721 -0.000000197 0.000000106 27 6 0.000000777 -0.000000331 0.000000082 28 6 0.000000491 -0.000000357 0.000000134 29 6 0.000000200 -0.000000334 0.000000106 30 6 0.000000180 -0.000000246 0.000000110 31 6 0.000000477 -0.000000394 0.000000265 32 1 -0.000000697 0.000000595 -0.000000255 33 1 0.000000190 0.000000492 -0.000000245 34 1 -0.000000083 -0.000000166 0.000000070 35 1 -0.000000989 -0.000000419 0.000000203 36 1 -0.000000293 0.000000087 -0.000000029 37 1 0.000000899 -0.000000120 0.000000044 38 1 0.000000944 -0.000000158 0.000000059 39 1 0.000000965 -0.000000302 0.000000137 40 1 -0.000000008 -0.000000369 0.000000180 41 1 -0.000000035 -0.000000245 0.000000113 42 1 -0.000000367 0.000000546 -0.000000225 43 1 0.000000027 0.000000575 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000989 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.82D-12 DEPred=-6.97D-12 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.98237195D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00005 0.00005 -2.96710 D80 0.17255 0.00000 0.00000 0.00005 0.00005 0.17260 D81 0.19362 0.00000 0.00000 0.00005 0.00005 0.19367 D82 -2.94987 0.00000 0.00000 0.00005 0.00005 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.168780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320776 7.767731 2 9 0 -0.083840 7.408601 1.301445 3 9 0 3.023846 10.139020 4.855567 4 8 0 2.705913 5.902440 5.080487 5 1 0 1.752991 5.744110 5.047656 6 7 0 4.790323 6.209158 1.518913 7 7 0 4.790075 8.214288 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112506 9.178036 15.967691 11 6 0 4.855795 7.563835 1.424000 12 6 0 4.670867 6.022907 2.818365 13 6 0 4.425361 7.483146 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313789 7.389155 3.191945 17 6 0 0.638654 8.094496 2.203732 18 6 0 0.638892 9.495168 2.177019 19 6 0 1.427194 10.145337 3.095517 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572273 7.821419 6.510674 22 6 0 2.210264 7.097098 7.635761 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215272 6.443647 12.212630 27 6 0 0.857632 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622543 9.153151 12.534083 30 6 0 0.980657 8.665576 11.286985 31 6 0 0.188210 8.776317 14.918944 32 1 0 4.962247 8.086596 0.483652 33 1 0 4.574558 5.079706 3.334968 34 1 0 1.295443 6.306363 3.159605 35 1 0 -0.023148 10.010623 1.482520 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460685 5.391830 12.104707 39 1 0 0.813020 6.251917 14.317349 40 1 0 0.390582 10.204665 12.668829 41 1 0 1.034826 9.330056 10.431265 42 1 0 4.729542 8.509722 5.044912 43 1 0 5.000975 6.799667 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024284 5.449543 4.138073 4.679069 7 N 6.491394 5.100487 3.470618 3.998482 4.632646 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746692 4.761307 4.199634 4.222802 10 N 9.350052 14.772627 11.586176 11.713421 11.598236 11 C 7.237121 4.943593 4.665111 4.555450 5.105847 12 C 5.580275 5.179617 4.879063 2.998792 3.682590 13 C 4.263125 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854084 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669617 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524891 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896624 4.846888 25 C 3.993159 9.902547 7.084263 6.353099 6.278001 26 C 4.687197 11.030539 8.429300 7.306325 7.219096 27 C 6.065417 12.208974 9.442358 8.645342 8.545563 28 C 6.766600 12.375473 9.301524 9.129896 9.028252 29 C 6.313869 11.389231 8.105417 8.394262 8.303376 30 C 5.003750 10.120482 6.907155 7.009425 6.932581 31 C 8.190932 13.688716 10.543687 10.554299 10.444383 32 H 8.269701 5.156691 5.204179 5.567088 6.051173 33 H 5.038784 5.591033 5.505777 2.686180 3.366894 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151800 2.217521 3.379474 3.629878 37 H 2.431807 9.298022 7.699152 5.220276 5.094003 38 H 4.398593 11.097901 8.805073 7.151992 7.071882 39 H 6.757445 13.097940 10.465306 9.435295 9.331057 40 H 7.149425 11.715822 8.245329 9.025123 8.935042 41 H 4.950277 9.396650 5.974867 6.570533 6.508303 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670262 12.080827 16 C 4.034566 3.626496 3.383942 5.632838 12.978986 17 C 4.610839 4.169322 4.327230 6.712189 13.826962 18 C 5.335293 4.362097 4.820890 6.961702 13.814767 19 C 5.412008 3.913241 4.400700 6.210334 12.999970 20 C 4.899346 3.272983 3.448522 5.075151 12.145068 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697833 5.793037 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852585 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434698 9.440922 3.712324 4.831186 27 C 12.596230 11.653712 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139664 10.840690 10.125601 4.214261 3.511493 30 C 10.768601 9.523157 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862060 4.024866 3.517125 5.827888 13.201359 35 H 6.133675 5.251465 5.824783 7.895467 14.509355 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127154 10.485710 9.398079 4.066485 5.633199 39 H 13.402266 12.556024 11.561405 5.818867 3.484594 40 H 12.634968 11.193353 10.589006 4.856649 3.491354 41 H 10.162371 8.782752 8.145463 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643648 3.527632 2.561685 1.397339 17 C 4.321326 4.574712 4.660743 3.838275 2.404175 18 C 4.698867 5.359547 5.053451 4.369562 2.803364 19 C 4.605803 5.252872 4.377106 3.836530 2.391772 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442463 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738768 5.883238 24 C 8.974038 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050329 7.007732 6.153478 7.062421 26 C 11.441274 10.018502 8.097801 7.286557 8.287249 27 C 12.703040 11.343864 9.339611 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588411 30 C 10.654060 9.608271 7.394737 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155678 3.404450 3.747405 2.778408 2.175329 35 H 5.458414 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654527 7.955482 6.557265 5.689066 6.847424 38 H 11.415861 9.845795 8.110166 7.328406 8.435425 39 H 13.575846 12.131037 10.206419 9.435255 10.422353 40 H 12.383791 11.525605 9.208683 8.423845 8.950410 41 H 9.942341 9.061693 6.785484 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542737 5.742099 6.165858 5.524380 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612697 7.740268 8.114289 7.460823 6.338335 25 C 7.918076 8.963335 9.218849 8.503298 7.447997 26 C 9.070636 10.160504 10.505117 9.842214 8.768889 27 C 10.293125 11.323660 11.579146 10.873459 9.851294 28 C 10.502781 11.427561 11.517009 10.733072 9.795343 29 C 9.532315 10.384467 10.362722 9.524622 8.637416 30 C 8.201823 9.107611 9.154043 8.336021 7.386558 31 C 11.862278 12.741444 12.770141 11.966735 11.077672 32 H 4.597013 4.653192 4.852110 4.853540 4.740924 33 H 3.998328 5.085272 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368906 8.601704 9.281321 8.861152 7.728436 38 H 9.134999 10.296089 10.773658 10.186387 9.068258 39 H 11.194583 12.254192 12.567283 11.893925 10.855605 40 H 9.929287 10.678605 10.518703 9.629455 8.837180 41 H 7.500178 8.329217 8.265386 7.391336 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930749 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699935 7.282974 8.733571 34 H 3.892987 4.636607 6.310909 6.641694 8.012572 35 H 6.067220 7.165133 9.292818 9.037002 10.083753 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199333 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627130 3.408401 41 H 4.473339 3.765979 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890114 7.081460 43 H 2.828947 3.538335 5.256493 5.446293 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663950 13.865459 12.852371 11.528238 33 H 9.589474 10.945744 11.504645 10.809028 9.434466 34 H 9.054421 10.332287 10.679868 9.820276 8.468723 35 H 11.375073 12.405011 12.283327 11.103568 9.947076 36 H 6.241203 7.311718 7.303597 6.217309 4.921501 37 H 2.892101 4.220926 5.258383 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245905 9.402215 9.547361 8.565577 7.282987 43 H 7.731368 8.995339 9.398640 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876003 3.505429 0.000000 35 H 13.494654 5.436339 6.991739 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527122 5.885845 37 H 6.590160 10.691905 7.331813 7.063752 10.222197 38 H 4.581907 12.432684 9.311388 8.993249 11.677580 39 H 2.669250 14.558616 11.667730 11.168301 13.399996 40 H 2.672855 13.185783 11.440796 10.317018 11.195639 41 H 4.600288 10.766886 8.997366 7.879573 9.036732 42 H 10.871581 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240908 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774533 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381372 10.315761 8.934401 43 H 3.403371 6.086126 7.641338 9.793940 9.193236 41 42 43 41 H 0.000000 42 H 6.583060 0.000000 43 H 6.829275 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159356828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709694044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000045 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3199 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3129 480. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000000016 0.000000032 2 9 -0.000000479 -0.000000445 0.000000208 3 9 -0.000000717 0.000000163 -0.000000078 4 8 0.000000124 0.000000072 -0.000000073 5 1 0.000000246 -0.000000072 0.000000032 6 7 -0.000000267 0.000000563 -0.000000268 7 7 -0.000000554 0.000000547 -0.000000261 8 7 -0.000000284 0.000000505 -0.000000240 9 7 0.000000166 -0.000000068 0.000000010 10 7 0.000000514 -0.000000485 0.000000231 11 6 -0.000000447 0.000000585 -0.000000267 12 6 -0.000000005 0.000000526 -0.000000218 13 6 -0.000000177 0.000000448 -0.000000188 14 6 -0.000000056 0.000000244 -0.000000091 15 6 -0.000000333 -0.000000078 0.000000087 16 6 -0.000000315 -0.000000150 0.000000054 17 6 -0.000000559 -0.000000356 0.000000121 18 6 -0.000000831 -0.000000261 0.000000145 19 6 -0.000000858 -0.000000113 0.000000088 20 6 -0.000000651 0.000000052 0.000000020 21 6 -0.000000114 0.000000085 -0.000000074 22 6 0.000000140 0.000000029 0.000000021 23 6 0.000000655 -0.000000055 0.000000010 24 6 0.000000420 -0.000000149 0.000000103 25 6 0.000000446 -0.000000195 0.000000067 26 6 0.000000738 -0.000000209 0.000000024 27 6 0.000000734 -0.000000317 0.000000133 28 6 0.000000488 -0.000000356 0.000000131 29 6 0.000000216 -0.000000298 0.000000128 30 6 0.000000204 -0.000000298 0.000000105 31 6 0.000000496 -0.000000425 0.000000217 32 1 -0.000000703 0.000000594 -0.000000262 33 1 0.000000174 0.000000516 -0.000000221 34 1 -0.000000088 -0.000000171 0.000000083 35 1 -0.000001017 -0.000000433 0.000000213 36 1 -0.000000294 0.000000096 -0.000000042 37 1 0.000000903 -0.000000120 0.000000033 38 1 0.000000919 -0.000000153 0.000000065 39 1 0.000000956 -0.000000300 0.000000126 40 1 0.000000005 -0.000000379 0.000000180 41 1 -0.000000023 -0.000000238 0.000000118 42 1 -0.000000356 0.000000525 -0.000000244 43 1 0.000000030 0.000000592 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001017 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000017 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.77D-11 DEPred=-5.17D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.34409883D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00005 -0.00005 -2.96715 D80 0.17260 -0.00000 0.00000 -0.00005 -0.00005 0.17254 D81 0.19367 -0.00000 0.00000 -0.00006 -0.00006 0.19361 D82 -2.94982 -0.00000 0.00000 -0.00006 -0.00006 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.298320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083852 7.408571 1.301462 3 9 0 3.023831 10.139020 4.855564 4 8 0 2.705936 5.902438 5.080489 5 1 0 1.753017 5.744099 5.047657 6 7 0 4.790334 6.209174 1.518908 7 7 0 4.790068 8.214305 2.570604 8 7 0 4.681796 7.206353 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112505 9.178047 15.967686 11 6 0 4.855792 7.563852 1.423995 12 6 0 4.670883 6.022923 2.818361 13 6 0 4.425369 7.483161 4.851298 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069766 8.089609 4.135561 16 6 0 1.313788 7.389139 3.191954 17 6 0 0.638641 8.094473 2.203745 18 6 0 0.638865 9.495145 2.177032 19 6 0 1.427166 10.145323 3.095524 20 6 0 2.153017 9.479377 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215206 6.443635 12.212617 27 6 0 0.857566 6.921027 13.464282 28 6 0 0.557676 8.280376 13.629491 29 6 0 0.622605 9.153165 12.534090 30 6 0 0.980718 8.665586 11.286993 31 6 0 0.188210 8.776324 14.918940 32 1 0 4.962237 8.086614 0.483646 33 1 0 4.574585 5.079722 3.334965 34 1 0 1.295452 6.306347 3.159615 35 1 0 -0.023186 10.010594 1.482538 36 1 0 2.585219 8.898027 6.640208 37 1 0 1.578062 4.605296 10.009648 38 1 0 1.460564 5.391807 12.104687 39 1 0 0.812903 6.251901 14.317325 40 1 0 0.390694 10.204689 12.668844 41 1 0 1.034935 9.330074 10.431283 42 1 0 4.729540 8.509740 5.044906 43 1 0 5.000991 6.799688 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024294 5.449541 4.138075 4.679067 7 N 6.491401 5.100493 3.470614 3.998482 4.632644 8 N 5.317814 5.237396 3.644846 2.866386 3.636322 9 N 2.607648 7.746680 4.761307 4.199634 4.222803 10 N 9.350054 14.772609 11.586170 11.713423 11.598241 11 C 7.237127 4.943603 4.665109 4.555451 5.105844 12 C 5.580283 5.179625 4.879061 2.998793 3.682588 13 C 4.263134 5.739336 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407878 1.344088 4.111137 4.165860 3.854080 18 C 7.147737 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604393 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524871 6.629816 4.442439 4.359703 24 C 2.562703 8.665294 6.088161 4.896626 4.846889 25 C 3.993160 9.902529 7.084262 6.353100 6.278002 26 C 4.687197 11.030501 8.429308 7.306327 7.219088 27 C 6.065418 12.208938 9.442363 8.645344 8.545558 28 C 6.766602 12.375455 9.301520 9.129898 9.028256 29 C 6.313871 11.389233 8.105403 8.394264 8.303387 30 C 5.003752 10.120486 6.907142 7.009427 6.932593 31 C 8.190934 13.688699 10.543682 10.554301 10.444387 32 H 8.269706 5.156702 5.204177 5.567089 6.051171 33 H 5.038793 5.591039 5.505775 2.686180 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151799 2.217522 3.379475 3.629881 37 H 2.431805 9.298001 7.699152 5.220276 5.094000 38 H 4.398594 11.097848 8.805091 7.151996 7.071867 39 H 6.757446 13.097892 10.465316 9.435298 9.331046 40 H 7.149427 11.715838 8.245306 9.025123 8.935059 41 H 4.950279 9.396674 5.974842 6.570534 6.508323 42 H 4.901829 6.196345 2.366401 3.300646 4.063061 43 H 3.913212 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140808 2.837848 4.670256 12.080819 16 C 4.034573 3.626500 3.383945 5.632829 12.978976 17 C 4.610847 4.169327 4.327233 6.712178 13.826946 18 C 5.335301 4.362103 4.820893 6.961690 13.814747 19 C 5.412012 3.913244 4.400702 6.210325 12.999953 20 C 4.899347 3.272984 3.448522 5.075146 12.145057 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388489 26 C 11.277939 10.434717 9.440943 3.712328 4.831187 27 C 12.596244 11.653727 10.710045 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139657 10.840676 10.125589 4.214256 3.511493 30 C 10.768594 9.523142 8.776179 2.830226 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330943 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862067 4.024870 3.517128 5.827881 13.201352 35 H 6.133685 5.251472 5.824787 7.895452 14.509329 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218665 8.870248 7.696738 3.344740 7.698459 38 H 11.127182 10.485744 9.398116 4.066494 5.633198 39 H 13.402286 12.556047 11.561431 5.818871 3.484595 40 H 12.634954 11.193327 10.588983 4.856643 3.491355 41 H 10.162355 8.782723 8.145436 2.467466 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962575 3.643653 3.527633 2.561685 1.397339 17 C 4.321334 4.574719 4.660745 3.838275 2.404175 18 C 4.698876 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218523 5.641431 4.738769 5.883230 24 C 8.974043 7.624611 5.689306 4.788991 5.792462 25 C 10.328739 9.050336 7.007738 6.153478 7.062414 26 C 11.441290 10.018521 8.097826 7.286563 8.287239 27 C 12.703053 11.343880 9.339631 8.545741 9.479454 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.994999 10.981000 8.733569 7.926244 8.588406 30 C 10.654049 9.608264 7.394723 6.553233 7.256773 31 C 14.330735 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155685 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302399 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557274 5.689066 6.847416 38 H 11.415890 9.845827 8.110209 7.328419 8.435415 39 H 13.575866 12.131061 10.206448 9.435262 10.422342 40 H 12.383770 11.525590 9.208657 8.423836 8.950406 41 H 9.942320 9.061674 6.785452 5.939896 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742090 6.165849 5.524373 4.314030 23 C 6.509092 7.736544 8.337987 7.848745 6.698764 24 C 6.612686 7.740254 8.114274 7.460811 6.338329 25 C 7.918065 8.963320 9.218831 8.503284 7.447989 26 C 9.070614 10.160473 10.505087 9.842195 8.768881 27 C 10.293104 11.323631 11.579116 10.873439 9.851285 28 C 10.502770 11.427545 11.516990 10.733056 9.795333 29 C 9.532315 10.384466 10.362715 9.524612 8.637406 30 C 8.201824 9.107612 9.154039 8.336013 7.386550 31 C 11.862268 12.741428 12.770122 11.966718 11.077661 32 H 4.597019 4.653201 4.852120 4.853546 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368892 8.601686 9.281303 8.861139 7.728428 38 H 9.134970 10.296049 10.773621 10.186366 9.068253 39 H 11.194556 12.254154 12.567245 11.893901 10.855596 40 H 9.929294 10.678614 10.518706 9.629448 8.837169 41 H 7.500191 8.329234 8.265396 7.391335 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328982 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782091 2.477235 1.402384 31 C 8.791732 7.742948 6.616581 5.695429 4.225875 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699945 7.282982 8.733579 34 H 3.892985 4.636601 6.310896 6.641685 8.012562 35 H 6.067216 7.165122 9.292798 9.036983 10.083731 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722697 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656419 3.408449 40 H 6.954305 6.188694 5.904568 4.627129 3.408402 41 H 4.473325 3.765972 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081443 5.890123 7.081466 43 H 2.828948 3.538343 5.256509 5.446307 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422092 13.663961 13.865458 12.852359 11.528227 33 H 9.589494 10.945762 11.504651 10.809024 9.434461 34 H 9.054399 10.332267 10.679860 9.820279 8.468728 35 H 11.375034 12.404973 12.283303 11.103560 9.947071 36 H 6.241211 7.311723 7.303594 6.217298 4.921490 37 H 2.892097 4.220926 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245933 9.402239 9.547364 8.565559 7.282967 43 H 7.731403 8.995369 9.398648 8.628803 7.304423 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066835 4.876010 3.505435 0.000000 35 H 13.494629 5.436352 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885843 37 H 6.590168 10.691909 7.331823 7.063738 10.222175 38 H 4.581906 12.432710 9.311420 8.993218 11.677533 39 H 2.669250 14.558634 11.667754 11.168273 13.399948 40 H 2.672855 13.185762 11.440784 10.317030 11.195643 41 H 4.600288 10.766864 8.997352 7.879590 9.036745 42 H 10.871582 4.586750 3.835744 4.494688 6.126291 43 H 10.777108 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589306 2.240891 0.000000 39 H 8.311511 4.674704 2.460690 0.000000 40 H 6.547348 6.311448 4.962533 4.303520 0.000000 41 H 4.118530 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381421 10.315796 8.934365 43 H 3.403369 6.086141 7.641397 9.793983 9.193206 41 42 43 41 H 0.000000 42 H 6.583017 0.000000 43 H 6.829237 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159705523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710043178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000050 -0.000030 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3138 512. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 0.000000025 -0.000000057 2 9 -0.000000496 -0.000000442 0.000000204 3 9 -0.000000750 0.000000172 -0.000000103 4 8 0.000000225 0.000000147 -0.000000040 5 1 0.000000174 -0.000000068 0.000000034 6 7 -0.000000170 0.000000539 -0.000000210 7 7 -0.000000502 0.000000586 -0.000000229 8 7 -0.000000196 0.000000531 -0.000000219 9 7 0.000000123 -0.000000107 0.000000090 10 7 0.000000518 -0.000000501 0.000000213 11 6 -0.000000571 0.000000545 -0.000000236 12 6 -0.000000123 0.000000513 -0.000000278 13 6 -0.000000144 0.000000501 -0.000000232 14 6 -0.000000178 0.000000011 -0.000000033 15 6 -0.000000371 0.000000124 -0.000000057 16 6 -0.000000308 -0.000000190 0.000000090 17 6 -0.000000544 -0.000000267 0.000000151 18 6 -0.000000841 -0.000000359 0.000000130 19 6 -0.000000857 -0.000000112 0.000000120 20 6 -0.000000614 -0.000000022 0.000000021 21 6 -0.000000061 0.000000093 0.000000042 22 6 0.000000214 -0.000000005 -0.000000076 23 6 0.000000669 -0.000000083 0.000000063 24 6 0.000000425 -0.000000065 -0.000000012 25 6 0.000000457 -0.000000189 0.000000071 26 6 0.000000723 -0.000000188 0.000000121 27 6 0.000000773 -0.000000288 0.000000102 28 6 0.000000489 -0.000000344 0.000000134 29 6 0.000000191 -0.000000363 0.000000127 30 6 0.000000166 -0.000000243 0.000000143 31 6 0.000000503 -0.000000426 0.000000183 32 1 -0.000000697 0.000000596 -0.000000258 33 1 0.000000188 0.000000499 -0.000000246 34 1 -0.000000082 -0.000000173 0.000000070 35 1 -0.000000997 -0.000000411 0.000000191 36 1 -0.000000291 0.000000075 -0.000000034 37 1 0.000000897 -0.000000135 0.000000050 38 1 0.000000951 -0.000000165 0.000000061 39 1 0.000000972 -0.000000297 0.000000126 40 1 -0.000000008 -0.000000390 0.000000174 41 1 -0.000000041 -0.000000250 0.000000116 42 1 -0.000000368 0.000000546 -0.000000227 43 1 0.000000022 0.000000580 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000024 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 7.28D-12 DEPred=-6.30D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.37778812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37117 0.62883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 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0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 -0.00000 0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 0.00000 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-0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.089505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083845 7.408590 1.301451 3 9 0 3.023840 10.139020 4.855566 4 8 0 2.705921 5.902439 5.080488 5 1 0 1.753001 5.744106 5.047657 6 7 0 4.790328 6.209164 1.518912 7 7 0 4.790073 8.214294 2.570608 8 7 0 4.681793 7.206342 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112505 9.178040 15.967689 11 6 0 4.855794 7.563841 1.423998 12 6 0 4.670873 6.022913 2.818364 13 6 0 4.425364 7.483152 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135558 16 6 0 1.313788 7.389149 3.191948 17 6 0 0.638649 8.094488 2.203736 18 6 0 0.638882 9.495160 2.177024 19 6 0 1.427184 10.145332 3.095519 20 6 0 2.153026 9.479382 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215248 6.443642 12.212625 27 6 0 0.857608 6.921032 13.464291 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622566 9.153156 12.534085 30 6 0 0.980679 8.665580 11.286988 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962244 8.086602 0.483650 33 1 0 4.574568 5.079712 3.334967 34 1 0 1.295446 6.306357 3.159609 35 1 0 -0.023162 10.010613 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460640 5.391821 12.104700 39 1 0 0.812977 6.251911 14.317340 40 1 0 0.390623 10.204674 12.668835 41 1 0 1.034866 9.330062 10.431272 42 1 0 4.729541 8.509729 5.044910 43 1 0 5.000981 6.799675 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100489 3.470617 3.998482 4.632645 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772621 11.586174 11.713422 11.598238 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580278 5.179620 4.879062 2.998792 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524884 6.629816 4.442438 4.359705 24 C 2.562703 8.665305 6.088161 4.896625 4.846888 25 C 3.993159 9.902540 7.084263 6.353099 6.278001 26 C 4.687197 11.030525 8.429303 7.306325 7.219093 27 C 6.065417 12.208961 9.442360 8.645343 8.545561 28 C 6.766601 12.375467 9.301523 9.129897 9.028253 29 C 6.313870 11.389232 8.105412 8.394263 8.303380 30 C 5.003751 10.120484 6.907150 7.009426 6.932586 31 C 8.190933 13.688710 10.543685 10.554300 10.444385 32 H 8.269702 5.156696 5.204179 5.567089 6.051172 33 H 5.038787 5.591035 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417098 2.022426 35 H 8.148648 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298015 7.699152 5.220276 5.094002 38 H 4.398593 11.097882 8.805080 7.151993 7.071876 39 H 6.757445 13.097923 10.465310 9.435296 9.331053 40 H 7.149426 11.715828 8.245321 9.025123 8.935049 41 H 4.950278 9.396659 5.974858 6.570534 6.508311 42 H 4.901824 6.196344 2.366402 3.300646 4.063062 43 H 3.913202 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961697 13.814760 19 C 5.412010 3.913242 4.400701 6.210331 12.999964 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957147 6.838783 2.308627 7.765169 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277929 10.434705 9.440930 3.712326 4.831187 27 C 12.596235 11.653718 10.710034 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139662 10.840685 10.125596 4.214259 3.511493 30 C 10.768599 9.523151 8.776186 2.830229 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201356 35 H 6.133679 5.251468 5.824784 7.895461 14.509345 36 H 6.190330 4.678731 4.164562 2.552755 9.713805 37 H 9.218660 8.870244 7.696732 3.344740 7.698455 38 H 11.127164 10.485722 9.398092 4.066488 5.633199 39 H 13.402273 12.556032 11.561415 5.818868 3.484595 40 H 12.634963 11.193344 10.588998 4.856647 3.491354 41 H 10.162365 8.782741 8.145453 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441280 10.018508 8.097810 7.286559 8.287245 27 C 12.703045 11.343870 9.339618 8.545738 9.479461 28 C 12.959989 11.785373 9.625551 8.829253 9.615488 29 C 11.995006 10.981005 8.733577 7.926248 8.588409 30 C 10.654056 9.608268 7.394732 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654529 7.955485 6.557268 5.689066 6.847421 38 H 11.415871 9.845807 8.110182 7.328411 8.435422 39 H 13.575853 12.131046 10.206429 9.435258 10.422349 40 H 12.383783 11.525600 9.208673 8.423842 8.950409 41 H 9.942334 9.061686 6.785472 5.939903 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742095 6.165855 5.524378 4.314033 23 C 6.509100 7.736555 8.337998 7.848753 6.698769 24 C 6.612693 7.740263 8.114284 7.460818 6.338333 25 C 7.918072 8.963330 9.218842 8.503293 7.447994 26 C 9.070628 10.160492 10.505106 9.842207 8.768886 27 C 10.293117 11.323649 11.579135 10.873452 9.851291 28 C 10.502777 11.427555 11.517002 10.733067 9.795339 29 C 9.532315 10.384467 10.362719 9.524618 8.637412 30 C 8.201823 9.107612 9.154041 8.336018 7.386555 31 C 11.862275 12.741439 12.770134 11.966729 11.077668 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368901 8.601697 9.281315 8.861147 7.728433 38 H 9.134989 10.296074 10.773645 10.186379 9.068256 39 H 11.194573 12.254178 12.567269 11.893916 10.855602 40 H 9.929289 10.678609 10.518704 9.629452 8.837176 41 H 7.500183 8.329224 8.265390 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892986 4.636605 6.310904 6.641691 8.012568 35 H 6.067218 7.165129 9.292811 9.036995 10.083745 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199338 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904564 4.627129 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697412 3.880048 6.081437 5.890117 7.081462 43 H 2.828947 3.538338 5.256498 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422083 13.663954 13.865459 12.852367 11.528234 33 H 9.589481 10.945751 11.504647 10.809026 9.434464 34 H 9.054412 10.332280 10.679865 9.820277 8.468725 35 H 11.375059 12.404997 12.283318 11.103565 9.947074 36 H 6.241206 7.311720 7.303596 6.217305 4.921497 37 H 2.892100 4.220926 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245915 9.402224 9.547362 8.565570 7.282980 43 H 7.731381 8.995350 9.398643 8.628811 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494645 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691906 7.331816 7.063747 10.222189 38 H 4.581907 12.432693 9.311400 8.993237 11.677563 39 H 2.669250 14.558623 11.667739 11.168290 13.399978 40 H 2.672855 13.185775 11.440792 10.317023 11.195641 41 H 4.600288 10.766878 8.997361 7.879580 9.036737 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589296 2.240902 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547359 6.311440 4.962533 4.303520 0.000000 41 H 4.118544 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381390 10.315774 8.934388 43 H 3.403370 6.086131 7.641360 9.793955 9.193225 41 42 43 41 H 0.000000 42 H 6.583044 0.000000 43 H 6.829261 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159422094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709759479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000031 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2869 2686. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000007 -0.000000004 2 9 -0.000000477 -0.000000433 0.000000220 3 9 -0.000000687 0.000000202 -0.000000052 4 8 0.000000190 0.000000130 -0.000000054 5 1 0.000000184 -0.000000090 0.000000031 6 7 -0.000000220 0.000000564 -0.000000256 7 7 -0.000000535 0.000000537 -0.000000246 8 7 -0.000000243 0.000000535 -0.000000230 9 7 0.000000159 -0.000000025 -0.000000005 10 7 0.000000522 -0.000000498 0.000000207 11 6 -0.000000504 0.000000567 -0.000000249 12 6 -0.000000056 0.000000534 -0.000000240 13 6 -0.000000186 0.000000464 -0.000000216 14 6 -0.000000074 0.000000199 -0.000000099 15 6 -0.000000376 -0.000000051 0.000000003 16 6 -0.000000301 -0.000000150 0.000000085 17 6 -0.000000527 -0.000000266 0.000000149 18 6 -0.000000814 -0.000000273 0.000000176 19 6 -0.000000918 -0.000000204 0.000000026 20 6 -0.000000687 0.000000008 -0.000000016 21 6 -0.000000080 0.000000083 -0.000000064 22 6 0.000000156 0.000000003 0.000000027 23 6 0.000000665 -0.000000126 0.000000027 24 6 0.000000425 -0.000000127 0.000000040 25 6 0.000000444 -0.000000200 0.000000103 26 6 0.000000723 -0.000000218 0.000000093 27 6 0.000000742 -0.000000291 0.000000120 28 6 0.000000482 -0.000000356 0.000000168 29 6 0.000000204 -0.000000322 0.000000162 30 6 0.000000194 -0.000000248 0.000000099 31 6 0.000000500 -0.000000426 0.000000195 32 1 -0.000000700 0.000000591 -0.000000255 33 1 0.000000181 0.000000498 -0.000000229 34 1 -0.000000086 -0.000000157 0.000000077 35 1 -0.000000987 -0.000000444 0.000000230 36 1 -0.000000293 0.000000095 -0.000000033 37 1 0.000000897 -0.000000134 0.000000049 38 1 0.000000929 -0.000000164 0.000000057 39 1 0.000000958 -0.000000300 0.000000121 40 1 0.000000004 -0.000000373 0.000000175 41 1 -0.000000023 -0.000000236 0.000000103 42 1 -0.000000362 0.000000527 -0.000000234 43 1 0.000000034 0.000000581 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000987 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000013 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.36D-11 DEPred=-1.09D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.08439401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 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0.12737 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 0.00000 -0.00003 -0.00003 -2.96715 D80 0.17258 -0.00000 0.00000 -0.00003 -0.00003 0.17255 D81 0.19365 -0.00000 0.00000 -0.00003 -0.00003 0.19361 D82 -2.94984 -0.00000 0.00000 -0.00003 -0.00003 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.241869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083852 7.408572 1.301461 3 9 0 3.023831 10.139020 4.855564 4 8 0 2.705935 5.902438 5.080489 5 1 0 1.753016 5.744099 5.047657 6 7 0 4.790334 6.209174 1.518908 7 7 0 4.790068 8.214304 2.570605 8 7 0 4.681796 7.206352 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112505 9.178047 15.967686 11 6 0 4.855791 7.563852 1.423995 12 6 0 4.670883 6.022923 2.818361 13 6 0 4.425369 7.483160 4.851298 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313788 7.389139 3.191954 17 6 0 0.638642 8.094474 2.203744 18 6 0 0.638866 9.495146 2.177032 19 6 0 1.427167 10.145323 3.095523 20 6 0 2.153017 9.479378 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754872 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215208 6.443636 12.212617 27 6 0 0.857568 6.921027 13.464283 28 6 0 0.557676 8.280376 13.629491 29 6 0 0.622603 9.153165 12.534090 30 6 0 0.980716 8.665586 11.286993 31 6 0 0.188210 8.776324 14.918940 32 1 0 4.962236 8.086613 0.483646 33 1 0 4.574585 5.079721 3.334965 34 1 0 1.295452 6.306348 3.159614 35 1 0 -0.023185 10.010595 1.482537 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578061 4.605296 10.009648 38 1 0 1.460568 5.391808 12.104688 39 1 0 0.812907 6.251901 14.317326 40 1 0 0.390690 10.204688 12.668844 41 1 0 1.034931 9.330073 10.431282 42 1 0 4.729540 8.509739 5.044906 43 1 0 5.000991 6.799687 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024293 5.449541 4.138074 4.679066 7 N 6.491401 5.100492 3.470614 3.998482 4.632644 8 N 5.317814 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746680 4.761307 4.199634 4.222803 10 N 9.350054 14.772610 11.586170 11.713423 11.598241 11 C 7.237127 4.943602 4.665109 4.555450 5.105844 12 C 5.580283 5.179624 4.879061 2.998793 3.682588 13 C 4.263134 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883501 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524872 6.629816 4.442439 4.359703 24 C 2.562703 8.665295 6.088162 4.896626 4.846889 25 C 3.993160 9.902530 7.084262 6.353100 6.278002 26 C 4.687197 11.030503 8.429307 7.306327 7.219089 27 C 6.065418 12.208939 9.442363 8.645344 8.545558 28 C 6.766602 12.375456 9.301520 9.129898 9.028256 29 C 6.313871 11.389233 8.105404 8.394264 8.303387 30 C 5.003752 10.120486 6.907142 7.009427 6.932593 31 C 8.190934 13.688699 10.543682 10.554301 10.444387 32 H 8.269706 5.156701 5.204177 5.567089 6.051171 33 H 5.038793 5.591038 5.505776 2.686181 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148639 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151799 2.217522 3.379475 3.629881 37 H 2.431805 9.298001 7.699152 5.220276 5.094000 38 H 4.398594 11.097850 8.805091 7.151996 7.071868 39 H 6.757446 13.097893 10.465316 9.435298 9.331047 40 H 7.149427 11.715838 8.245307 9.025123 8.935059 41 H 4.950279 9.396673 5.974843 6.570534 6.508323 42 H 4.901829 6.196345 2.366401 3.300646 4.063061 43 H 3.913212 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670256 12.080819 16 C 4.034572 3.626499 3.383945 5.632830 12.978976 17 C 4.610846 4.169327 4.327233 6.712178 13.826946 18 C 5.335300 4.362102 4.820893 6.961690 13.814748 19 C 5.412012 3.913243 4.400702 6.210325 12.999953 20 C 4.899347 3.272983 3.448522 5.075146 12.145057 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388489 26 C 11.277939 10.434716 9.440943 3.712328 4.831187 27 C 12.596243 11.653727 10.710045 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139657 10.840676 10.125589 4.214257 3.511493 30 C 10.768594 9.523143 8.776179 2.830226 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862066 4.024869 3.517128 5.827881 13.201352 35 H 6.133684 5.251471 5.824787 7.895453 14.509330 36 H 6.190329 4.678729 4.164560 2.552755 9.713803 37 H 9.218665 8.870248 7.696738 3.344740 7.698459 38 H 11.127181 10.485743 9.398115 4.066494 5.633198 39 H 13.402285 12.556047 11.561431 5.818871 3.484595 40 H 12.634954 11.193328 10.588984 4.856643 3.491355 41 H 10.162355 8.782724 8.145437 2.467466 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643653 3.527633 2.561685 1.397339 17 C 4.321333 4.574718 4.660745 3.838275 2.404175 18 C 4.698874 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442461 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806898 7.218523 5.641431 4.738769 5.883230 24 C 8.974043 7.624611 5.689306 4.788991 5.792462 25 C 10.328739 9.050336 7.007738 6.153478 7.062414 26 C 11.441290 10.018520 8.097825 7.286563 8.287240 27 C 12.703053 11.343880 9.339631 8.545741 9.479454 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.994999 10.981001 8.733569 7.926245 8.588406 30 C 10.654049 9.608264 7.394724 6.553233 7.256774 31 C 14.330734 13.194680 10.999237 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180736 4.658634 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458423 6.302398 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557274 5.689066 6.847416 38 H 11.415889 9.845826 8.110208 7.328418 8.435416 39 H 13.575866 12.131060 10.206448 9.435262 10.422342 40 H 12.383771 11.525590 9.208657 8.423836 8.950406 41 H 9.942320 9.061675 6.785453 5.939897 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509092 7.736544 8.337987 7.848745 6.698765 24 C 6.612686 7.740254 8.114274 7.460811 6.338329 25 C 7.918065 8.963320 9.218832 8.503285 7.447990 26 C 9.070615 10.160474 10.505088 9.842196 8.768881 27 C 10.293105 11.323632 11.579117 10.873440 9.851285 28 C 10.502770 11.427546 11.516991 10.733057 9.795333 29 C 9.532315 10.384466 10.362715 9.524612 8.637406 30 C 8.201824 9.107612 9.154039 8.336013 7.386550 31 C 11.862268 12.741429 12.770122 11.966718 11.077662 32 H 4.597018 4.653200 4.852118 4.853545 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368892 8.601686 9.281304 8.861139 7.728429 38 H 9.134971 10.296050 10.773622 10.186367 9.068253 39 H 11.194557 12.254155 12.567246 11.893902 10.855596 40 H 9.929293 10.678614 10.518705 9.629448 8.837170 41 H 7.500190 8.329233 8.265396 7.391335 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225875 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699945 7.282982 8.733579 34 H 3.892985 4.636601 6.310897 6.641685 8.012562 35 H 6.067216 7.165122 9.292798 9.036983 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722698 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656419 3.408449 40 H 6.954305 6.188694 5.904568 4.627129 3.408402 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880051 6.081443 5.890123 7.081466 43 H 2.828948 3.538343 5.256509 5.446306 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422092 13.663960 13.865458 12.852359 11.528227 33 H 9.589494 10.945762 11.504651 10.809024 9.434462 34 H 9.054400 10.332268 10.679860 9.820279 8.468728 35 H 11.375036 12.404974 12.283304 11.103560 9.947071 36 H 6.241210 7.311723 7.303595 6.217298 4.921490 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245932 9.402238 9.547364 8.565559 7.282968 43 H 7.731403 8.995368 9.398648 8.628803 7.304423 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066835 4.876008 3.505434 0.000000 35 H 13.494630 5.436351 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885843 37 H 6.590168 10.691909 7.331823 7.063739 10.222175 38 H 4.581906 12.432710 9.311420 8.993219 11.677534 39 H 2.669250 14.558634 11.667754 11.168274 13.399950 40 H 2.672855 13.185762 11.440785 10.317030 11.195643 41 H 4.600288 10.766865 8.997352 7.879590 9.036745 42 H 10.871582 4.586750 3.835744 4.494688 6.126291 43 H 10.777108 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589306 2.240892 0.000000 39 H 8.311511 4.674705 2.460690 0.000000 40 H 6.547348 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381420 10.315795 8.934366 43 H 3.403368 6.086141 7.641396 9.793982 9.193207 41 42 43 41 H 0.000000 42 H 6.583018 0.000000 43 H 6.829239 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159725314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710062940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000030 -0.000018 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2763 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 0.000000029 -0.000000045 2 9 -0.000000502 -0.000000456 0.000000189 3 9 -0.000000756 0.000000160 -0.000000104 4 8 0.000000181 0.000000123 -0.000000050 5 1 0.000000209 -0.000000060 0.000000034 6 7 -0.000000187 0.000000536 -0.000000215 7 7 -0.000000513 0.000000588 -0.000000230 8 7 -0.000000213 0.000000522 -0.000000237 9 7 0.000000130 -0.000000129 0.000000093 10 7 0.000000515 -0.000000494 0.000000226 11 6 -0.000000546 0.000000554 -0.000000241 12 6 -0.000000104 0.000000507 -0.000000260 13 6 -0.000000140 0.000000500 -0.000000215 14 6 -0.000000175 0.000000032 -0.000000020 15 6 -0.000000342 0.000000103 -0.000000013 16 6 -0.000000310 -0.000000199 0.000000080 17 6 -0.000000561 -0.000000320 0.000000142 18 6 -0.000000858 -0.000000357 0.000000101 19 6 -0.000000819 -0.000000036 0.000000162 20 6 -0.000000596 -0.000000017 0.000000037 21 6 -0.000000078 0.000000091 0.000000043 22 6 0.000000208 0.000000009 -0.000000081 23 6 0.000000666 -0.000000054 0.000000054 24 6 0.000000421 -0.000000066 0.000000012 25 6 0.000000458 -0.000000187 0.000000058 26 6 0.000000729 -0.000000191 0.000000091 27 6 0.000000763 -0.000000285 0.000000109 28 6 0.000000489 -0.000000339 0.000000125 29 6 0.000000200 -0.000000362 0.000000125 30 6 0.000000171 -0.000000260 0.000000144 31 6 0.000000506 -0.000000434 0.000000173 32 1 -0.000000698 0.000000598 -0.000000262 33 1 0.000000185 0.000000509 -0.000000245 34 1 -0.000000084 -0.000000178 0.000000073 35 1 -0.000001017 -0.000000402 0.000000177 36 1 -0.000000292 0.000000068 -0.000000037 37 1 0.000000900 -0.000000126 0.000000044 38 1 0.000000946 -0.000000161 0.000000060 39 1 0.000000972 -0.000000298 0.000000124 40 1 -0.000000005 -0.000000395 0.000000173 41 1 -0.000000039 -0.000000254 0.000000122 42 1 -0.000000366 0.000000541 -0.000000234 43 1 0.000000018 0.000000586 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001017 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000024 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.09D-11 DEPred=-2.24D-12 R= 9.33D+00 Trust test= 9.33D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.62199266D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00007 0.19369 D82 -2.94988 0.00000 0.00000 0.00007 0.00007 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.124895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767730 2 9 0 -0.083835 7.408612 1.301437 3 9 0 3.023851 10.139020 4.855569 4 8 0 2.705903 5.902440 5.080486 5 1 0 1.752981 5.744115 5.047656 6 7 0 4.790320 6.209151 1.518916 7 7 0 4.790078 8.214281 2.570613 8 7 0 4.681789 7.206330 3.464343 9 7 0 1.891359 7.702494 8.786326 10 7 0 -0.112505 9.178032 15.967693 11 6 0 4.855796 7.563828 1.424003 12 6 0 4.670861 6.022901 2.818367 13 6 0 4.425358 7.483141 4.851304 14 6 0 2.925395 7.294826 5.180925 15 6 0 2.069769 8.089620 4.135555 16 6 0 1.313789 7.389160 3.191941 17 6 0 0.638659 8.094504 2.203727 18 6 0 0.638902 9.495176 2.177014 19 6 0 1.427204 10.145343 3.095513 20 6 0 2.153037 9.479388 4.039605 21 6 0 2.572269 7.821419 6.510674 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399412 24 6 0 1.646970 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215297 6.443651 12.212635 27 6 0 0.857657 6.921038 13.464302 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622521 9.153146 12.534080 30 6 0 0.980635 8.665572 11.286982 31 6 0 0.188211 8.776313 14.918946 32 1 0 4.962252 8.086589 0.483655 33 1 0 4.574548 5.079701 3.334970 34 1 0 1.295440 6.306369 3.159602 35 1 0 -0.023134 10.010634 1.482512 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009650 38 1 0 1.460730 5.391839 12.104715 39 1 0 0.813064 6.251923 14.317358 40 1 0 0.390541 10.204656 12.668824 41 1 0 1.034785 9.330049 10.431259 42 1 0 4.729542 8.509716 5.044914 43 1 0 5.000969 6.799660 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165639 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578995 0.966543 0.000000 6 N 6.825974 5.024280 5.449544 4.138073 4.679069 7 N 6.491392 5.100485 3.470619 3.998482 4.632647 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761307 4.199633 4.222801 10 N 9.350051 14.772635 11.586179 11.713420 11.598235 11 C 7.237118 4.943589 4.665113 4.555449 5.105847 12 C 5.580271 5.179615 4.879064 2.998792 3.682590 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407896 1.344088 4.111137 4.165860 3.854086 18 C 7.147755 2.375444 3.643785 5.060671 4.853063 19 C 6.759384 3.604393 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397035 2.669616 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524899 6.629815 4.442437 4.359707 24 C 2.562702 8.665318 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084263 6.353098 6.278000 26 C 4.687196 11.030554 8.429297 7.306323 7.219098 27 C 6.065416 12.208989 9.442356 8.645341 8.545565 28 C 6.766599 12.375481 9.301526 9.129895 9.028251 29 C 6.313868 11.389232 8.105423 8.394262 8.303372 30 C 5.003749 10.120481 6.907160 7.009425 6.932577 31 C 8.190931 13.688724 10.543690 10.554299 10.444382 32 H 8.269698 5.156687 5.204181 5.567088 6.051174 33 H 5.038779 5.591031 5.505778 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148659 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298031 7.699152 5.220276 5.094005 38 H 4.398593 11.097921 8.805066 7.151990 7.071887 39 H 6.757445 13.097959 10.465302 9.435294 9.331060 40 H 7.149424 11.715817 8.245337 9.025122 8.935037 41 H 4.950276 9.396642 5.974876 6.570533 6.508296 42 H 4.901816 6.196341 2.366403 3.300646 4.063062 43 H 3.913190 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298458 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794350 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626494 3.383941 5.632841 12.978991 17 C 4.610836 4.169320 4.327228 6.712193 13.826969 18 C 5.335290 4.362095 4.820888 6.961707 13.814776 19 C 5.412007 3.913240 4.400699 6.210338 12.999977 20 C 4.899345 3.272983 3.448522 5.075153 12.145073 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308627 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272611 9.277844 8.369640 2.435455 5.388488 26 C 11.277917 10.434691 9.440914 3.712323 4.831186 27 C 12.596224 11.653706 10.710021 4.854140 3.507450 28 C 12.995051 11.841303 11.022349 5.056574 2.592704 29 C 12.139667 10.840696 10.125605 4.214262 3.511493 30 C 10.768603 9.523162 8.776195 2.830233 4.833904 31 C 14.398977 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083695 34 H 3.862057 4.024864 3.517123 5.827890 13.201363 35 H 6.133672 5.251462 5.824781 7.895473 14.509366 36 H 6.190330 4.678733 4.164563 2.552755 9.713809 37 H 9.218654 8.870239 7.696726 3.344740 7.698449 38 H 11.127143 10.485697 9.398064 4.066482 5.633199 39 H 13.402258 12.556015 11.561395 5.818865 3.484594 40 H 12.634974 11.193364 10.589015 4.856652 3.491354 41 H 10.162377 8.782763 8.145473 2.467481 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966586 43 H 4.011318 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573793 2.535531 1.567352 0.000000 16 C 3.962566 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698864 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252871 4.377105 3.836530 2.391772 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974036 7.624601 5.689294 4.788989 5.792471 25 C 10.328734 9.050327 7.007729 6.153477 7.062424 26 C 11.441268 10.018494 8.097791 7.286554 8.287253 27 C 12.703035 11.343857 9.339603 8.545735 9.479468 28 C 12.959989 11.785369 9.625548 8.829254 9.615494 29 C 11.995014 10.981009 8.733587 7.926252 8.588413 30 C 10.654064 9.608273 7.394742 6.553241 7.256779 31 C 14.330735 13.194675 10.999233 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155676 3.404448 3.747404 2.778408 2.175329 35 H 5.458410 6.302389 6.125852 5.454145 3.887052 36 H 5.843323 5.217542 2.930566 2.194422 2.681882 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415849 9.845782 8.110150 7.328401 8.435429 39 H 13.575838 12.131027 10.206407 9.435252 10.422358 40 H 12.383799 11.525611 9.208692 8.423849 8.950411 41 H 9.942350 9.061699 6.785496 5.939911 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509110 7.736567 8.338011 7.848762 6.698774 24 C 6.612701 7.740274 8.114296 7.460827 6.338338 25 C 7.918081 8.963342 9.218856 8.503303 7.448000 26 C 9.070645 10.160515 10.505128 9.842222 8.768892 27 C 10.293133 11.323672 11.579158 10.873468 9.851298 28 C 10.502785 11.427568 11.517018 10.733079 9.795347 29 C 9.532316 10.384469 10.362725 9.524627 8.637420 30 C 8.201823 9.107612 9.154045 8.336024 7.386562 31 C 11.862283 12.741451 12.770150 11.966742 11.077677 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027155 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932128 2.699609 37 H 7.368912 8.601711 9.281329 8.861157 7.728439 38 H 9.135010 10.296104 10.773672 10.186395 9.068260 39 H 11.194593 12.254207 12.567298 11.893934 10.855609 40 H 9.929285 10.678603 10.518703 9.629458 8.837184 41 H 7.500174 8.329212 8.265383 7.391337 6.490457 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021944 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544527 4.959170 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699930 7.282971 8.733568 34 H 3.892988 4.636610 6.310913 6.641698 8.012576 35 H 6.067222 7.165138 9.292827 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199329 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954320 6.188701 5.904560 4.627130 3.408401 41 H 4.473344 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081429 5.890111 7.081457 43 H 2.828946 3.538332 5.256486 5.446288 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852376 11.528242 33 H 9.589466 10.945737 11.504641 10.809029 9.434467 34 H 9.054429 10.332295 10.679871 9.820275 8.468722 35 H 11.375088 12.405026 12.283337 11.103572 9.947079 36 H 6.241201 7.311717 7.303599 6.217313 4.921506 37 H 2.892103 4.220926 5.258380 5.288541 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245894 9.402206 9.547360 8.565584 7.282994 43 H 7.731354 8.995327 9.398636 8.628821 7.304443 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066846 4.876001 3.505427 0.000000 35 H 13.494665 5.436335 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885846 37 H 6.590157 10.691902 7.331808 7.063757 10.222206 38 H 4.581907 12.432673 9.311375 8.993260 11.677599 39 H 2.669250 14.558609 11.667720 11.168311 13.400015 40 H 2.672855 13.185791 11.440800 10.317015 11.195639 41 H 4.600288 10.766894 8.997372 7.879568 9.036729 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589284 2.240915 0.000000 39 H 8.311499 4.674709 2.460692 0.000000 40 H 6.547372 6.311430 4.962533 4.303520 0.000000 41 H 4.118560 4.774529 4.300161 4.962437 2.487305 42 H 2.700721 7.058680 8.381352 10.315747 8.934414 43 H 3.403372 6.086119 7.641315 9.793922 9.193247 41 42 43 41 H 0.000000 42 H 6.583075 0.000000 43 H 6.829288 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159273768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709610820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000066 0.000040 -0.000023 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2808 1351. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2705 1645. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000000047 0.000000070 2 9 -0.000000461 -0.000000428 0.000000231 3 9 -0.000000670 0.000000195 -0.000000042 4 8 0.000000138 0.000000077 -0.000000073 5 1 0.000000227 -0.000000092 0.000000030 6 7 -0.000000291 0.000000581 -0.000000302 7 7 -0.000000567 0.000000510 -0.000000273 8 7 -0.000000308 0.000000512 -0.000000229 9 7 0.000000180 0.000000001 -0.000000043 10 7 0.000000517 -0.000000490 0.000000217 11 6 -0.000000418 0.000000595 -0.000000277 12 6 0.000000030 0.000000549 -0.000000205 13 6 -0.000000209 0.000000414 -0.000000189 14 6 0.000000012 0.000000363 -0.000000149 15 6 -0.000000361 -0.000000184 0.000000090 16 6 -0.000000307 -0.000000109 0.000000060 17 6 -0.000000533 -0.000000312 0.000000127 18 6 -0.000000801 -0.000000207 0.000000201 19 6 -0.000000933 -0.000000228 -0.000000017 20 6 -0.000000712 0.000000062 -0.000000012 21 6 -0.000000112 0.000000077 -0.000000153 22 6 0.000000104 0.000000020 0.000000096 23 6 0.000000652 -0.000000099 -0.000000010 24 6 0.000000426 -0.000000196 0.000000123 25 6 0.000000438 -0.000000207 0.000000093 26 6 0.000000739 -0.000000233 0.000000023 27 6 0.000000730 -0.000000338 0.000000137 28 6 0.000000482 -0.000000368 0.000000163 29 6 0.000000214 -0.000000262 0.000000138 30 6 0.000000218 -0.000000291 0.000000067 31 6 0.000000486 -0.000000409 0.000000256 32 1 -0.000000704 0.000000588 -0.000000257 33 1 0.000000169 0.000000508 -0.000000208 34 1 -0.000000090 -0.000000158 0.000000084 35 1 -0.000000992 -0.000000464 0.000000250 36 1 -0.000000295 0.000000118 -0.000000038 37 1 0.000000903 -0.000000121 0.000000031 38 1 0.000000910 -0.000000149 0.000000064 39 1 0.000000951 -0.000000303 0.000000128 40 1 0.000000006 -0.000000359 0.000000182 41 1 -0.000000016 -0.000000227 0.000000105 42 1 -0.000000354 0.000000519 -0.000000243 43 1 0.000000041 0.000000589 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000992 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 3.50D-11 DEPred=-1.12D-11 R=-3.11D+00 Trust test=-3.11D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.84820714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42196 0.57804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 -0.00000 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-2.46583 D23 -1.23935 -0.00000 -0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 -0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 -0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 -0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 -0.00000 0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 -0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 -0.00000 0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 -0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 -0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00001 0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00001 0.00000 -0.00001 1.21986 D49 2.26745 -0.00000 -0.00001 0.00000 -0.00001 2.26744 D50 -0.86609 -0.00000 -0.00001 0.00000 -0.00001 -0.86610 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 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0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.407366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083845 7.408589 1.301451 3 9 0 3.023840 10.139020 4.855566 4 8 0 2.705922 5.902439 5.080488 5 1 0 1.753001 5.744106 5.047657 6 7 0 4.790328 6.209164 1.518911 7 7 0 4.790072 8.214294 2.570608 8 7 0 4.681793 7.206343 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178040 15.967689 11 6 0 4.855794 7.563842 1.423998 12 6 0 4.670874 6.022914 2.818364 13 6 0 4.425364 7.483152 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069767 8.089614 4.135558 16 6 0 1.313788 7.389148 3.191949 17 6 0 0.638649 8.094487 2.203737 18 6 0 0.638881 9.495159 2.177024 19 6 0 1.427183 10.145332 3.095519 20 6 0 2.153026 9.479382 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215246 6.443642 12.212625 27 6 0 0.857606 6.921032 13.464291 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622568 9.153157 12.534086 30 6 0 0.980681 8.665580 11.286988 31 6 0 0.188210 8.776320 14.918943 32 1 0 4.962244 8.086603 0.483650 33 1 0 4.574569 5.079713 3.334967 34 1 0 1.295447 6.306357 3.159609 35 1 0 -0.023163 10.010612 1.482527 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460637 5.391821 12.104699 39 1 0 0.812974 6.251911 14.317340 40 1 0 0.390627 10.204675 12.668835 41 1 0 1.034870 9.330063 10.431272 42 1 0 4.729541 8.509729 5.044909 43 1 0 5.000982 6.799676 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100489 3.470617 3.998482 4.632645 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772620 11.586174 11.713422 11.598238 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879062 2.998792 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524883 6.629816 4.442438 4.359705 24 C 2.562703 8.665305 6.088161 4.896625 4.846888 25 C 3.993159 9.902540 7.084263 6.353099 6.278001 26 C 4.687197 11.030524 8.429303 7.306326 7.219093 27 C 6.065417 12.208960 9.442360 8.645343 8.545561 28 C 6.766601 12.375467 9.301523 9.129897 9.028254 29 C 6.313870 11.389233 8.105412 8.394263 8.303381 30 C 5.003751 10.120484 6.907150 7.009426 6.932586 31 C 8.190933 13.688710 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204179 5.567089 6.051172 33 H 5.038787 5.591035 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398593 11.097880 8.805080 7.151993 7.071876 39 H 6.757445 13.097921 10.465310 9.435296 9.331052 40 H 7.149426 11.715829 8.245320 9.025123 8.935049 41 H 4.950278 9.396660 5.974857 6.570534 6.508311 42 H 4.901824 6.196344 2.366402 3.300646 4.063062 43 H 3.913202 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632834 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961697 13.814760 19 C 5.412010 3.913242 4.400701 6.210330 12.999963 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838783 2.308627 7.765169 24 C 8.852588 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277930 10.434706 9.440930 3.712326 4.831187 27 C 12.596235 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139661 10.840685 10.125596 4.214259 3.511493 30 C 10.768598 9.523151 8.776186 2.830229 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201356 35 H 6.133680 5.251468 5.824785 7.895461 14.509345 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218660 8.870244 7.696733 3.344740 7.698455 38 H 11.127165 10.485723 9.398093 4.066488 5.633199 39 H 13.402274 12.556033 11.561415 5.818868 3.484595 40 H 12.634963 11.193343 10.588997 4.856647 3.491354 41 H 10.162364 8.782740 8.145452 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441281 10.018509 8.097811 7.286559 8.287245 27 C 12.703045 11.343870 9.339619 8.545738 9.479460 28 C 12.959989 11.785373 9.625551 8.829253 9.615487 29 C 11.995006 10.981004 8.733577 7.926248 8.588409 30 C 10.654055 9.608268 7.394732 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654529 7.955485 6.557268 5.689066 6.847421 38 H 11.415872 9.845808 8.110183 7.328411 8.435421 39 H 13.575854 12.131046 10.206430 9.435258 10.422349 40 H 12.383783 11.525599 9.208672 8.423841 8.950409 41 H 9.942333 9.061685 6.785471 5.939903 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542734 5.742095 6.165854 5.524378 4.314032 23 C 6.509100 7.736554 8.337997 7.848752 6.698769 24 C 6.612693 7.740263 8.114283 7.460818 6.338333 25 C 7.918072 8.963329 9.218842 8.503292 7.447994 26 C 9.070628 10.160492 10.505105 9.842207 8.768886 27 C 10.293116 11.323648 11.579134 10.873452 9.851290 28 C 10.502776 11.427555 11.517002 10.733066 9.795339 29 C 9.532315 10.384467 10.362719 9.524618 8.637412 30 C 8.201823 9.107612 9.154041 8.336018 7.386555 31 C 11.862275 12.741438 12.770134 11.966728 11.077668 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368901 8.601697 9.281314 8.861147 7.728433 38 H 9.134988 10.296073 10.773643 10.186378 9.068256 39 H 11.194572 12.254177 12.567268 11.893916 10.855602 40 H 9.929290 10.678609 10.518704 9.629452 8.837176 41 H 7.500183 8.329224 8.265390 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892986 4.636605 6.310904 6.641691 8.012568 35 H 6.067218 7.165129 9.292810 9.036994 10.083745 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199339 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081462 43 H 2.828947 3.538338 5.256499 5.446298 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663954 13.865459 12.852366 11.528234 33 H 9.589482 10.945751 11.504647 10.809026 9.434464 34 H 9.054412 10.332279 10.679865 9.820278 8.468725 35 H 11.375058 12.404996 12.283318 11.103565 9.947074 36 H 6.241206 7.311720 7.303596 6.217305 4.921497 37 H 2.892100 4.220926 5.258385 5.288549 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245916 9.402224 9.547362 8.565570 7.282979 43 H 7.731382 8.995350 9.398643 8.628811 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494645 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590163 10.691906 7.331816 7.063747 10.222188 38 H 4.581907 12.432694 9.311401 8.993236 11.677561 39 H 2.669250 14.558623 11.667740 11.168290 13.399977 40 H 2.672855 13.185775 11.440791 10.317023 11.195641 41 H 4.600288 10.766877 8.997360 7.879580 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240901 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381391 10.315775 8.934386 43 H 3.403370 6.086132 7.641362 9.793956 9.193224 41 42 43 41 H 0.000000 42 H 6.583042 0.000000 43 H 6.829260 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159395418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709732815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000038 -0.000023 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3246 3185. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 114. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 0.000000002 -0.000000022 2 9 -0.000000482 -0.000000437 0.000000214 3 9 -0.000000707 0.000000187 -0.000000067 4 8 0.000000175 0.000000123 -0.000000054 5 1 0.000000200 -0.000000085 0.000000032 6 7 -0.000000222 0.000000551 -0.000000258 7 7 -0.000000531 0.000000535 -0.000000239 8 7 -0.000000243 0.000000531 -0.000000241 9 7 0.000000160 -0.000000037 -0.000000012 10 7 0.000000519 -0.000000499 0.000000210 11 6 -0.000000504 0.000000581 -0.000000248 12 6 -0.000000059 0.000000535 -0.000000224 13 6 -0.000000170 0.000000463 -0.000000213 14 6 -0.000000099 0.000000190 -0.000000065 15 6 -0.000000382 -0.000000015 -0.000000017 16 6 -0.000000296 -0.000000141 0.000000090 17 6 -0.000000530 -0.000000283 0.000000158 18 6 -0.000000823 -0.000000292 0.000000160 19 6 -0.000000890 -0.000000179 0.000000059 20 6 -0.000000669 -0.000000007 -0.000000001 21 6 -0.000000082 0.000000078 -0.000000044 22 6 0.000000170 0.000000019 -0.000000008 23 6 0.000000665 -0.000000123 0.000000027 24 6 0.000000425 -0.000000111 0.000000047 25 6 0.000000445 -0.000000191 0.000000096 26 6 0.000000723 -0.000000217 0.000000130 27 6 0.000000737 -0.000000228 0.000000133 28 6 0.000000479 -0.000000349 0.000000175 29 6 0.000000192 -0.000000364 0.000000201 30 6 0.000000175 -0.000000224 0.000000124 31 6 0.000000524 -0.000000456 0.000000115 32 1 -0.000000700 0.000000592 -0.000000260 33 1 0.000000180 0.000000503 -0.000000233 34 1 -0.000000087 -0.000000160 0.000000076 35 1 -0.000000993 -0.000000436 0.000000218 36 1 -0.000000293 0.000000080 -0.000000034 37 1 0.000000894 -0.000000149 0.000000060 38 1 0.000000940 -0.000000171 0.000000053 39 1 0.000000969 -0.000000296 0.000000106 40 1 0.000000002 -0.000000392 0.000000164 41 1 -0.000000029 -0.000000242 0.000000101 42 1 -0.000000362 0.000000525 -0.000000236 43 1 0.000000028 0.000000588 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000993 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000012 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.96D-11 DEPred=-1.41D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.28725996D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00002 0.00002 -2.96710 D80 0.17258 0.00000 0.00000 0.00002 0.00002 0.17260 D81 0.19364 0.00000 0.00000 0.00002 0.00002 0.19366 D82 -2.94985 0.00000 0.00000 0.00002 0.00002 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.484197D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320776 7.767731 2 9 0 -0.083842 7.408601 1.301446 3 9 0 3.023846 10.139020 4.855567 4 8 0 2.705913 5.902439 5.080487 5 1 0 1.752992 5.744110 5.047657 6 7 0 4.790324 6.209158 1.518913 7 7 0 4.790075 8.214288 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178037 15.967690 11 6 0 4.855795 7.563835 1.424000 12 6 0 4.670867 6.022908 2.818365 13 6 0 4.425362 7.483146 4.851302 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191946 17 6 0 0.638653 8.094496 2.203733 18 6 0 0.638891 9.495168 2.177021 19 6 0 1.427193 10.145337 3.095517 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215271 6.443647 12.212630 27 6 0 0.857631 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622544 9.153152 12.534082 30 6 0 0.980658 8.665576 11.286985 31 6 0 0.188209 8.776317 14.918944 32 1 0 4.962248 8.086596 0.483652 33 1 0 4.574558 5.079706 3.334968 34 1 0 1.295443 6.306363 3.159606 35 1 0 -0.023150 10.010623 1.482521 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460683 5.391830 12.104707 39 1 0 0.813018 6.251917 14.317349 40 1 0 0.390583 10.204666 12.668829 41 1 0 1.034828 9.330056 10.431265 42 1 0 4.729542 8.509722 5.044911 43 1 0 5.000976 6.799667 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024285 5.449543 4.138074 4.679069 7 N 6.491395 5.100488 3.470617 3.998482 4.632647 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350052 14.772625 11.586176 11.713421 11.598236 11 C 7.237121 4.943595 4.665111 4.555450 5.105847 12 C 5.580275 5.179618 4.879062 2.998792 3.682590 13 C 4.263125 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665310 6.088161 4.896625 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687197 11.030538 8.429300 7.306325 7.219095 27 C 6.065417 12.208973 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105417 8.394263 8.303376 30 C 5.003750 10.120481 6.907155 7.009426 6.932581 31 C 8.190932 13.688715 10.543688 10.554300 10.444383 32 H 8.269701 5.156693 5.204179 5.567089 6.051174 33 H 5.038784 5.591033 5.505777 2.686180 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298022 7.699152 5.220276 5.094003 38 H 4.398593 11.097900 8.805074 7.151992 7.071881 39 H 6.757445 13.097939 10.465306 9.435296 9.331056 40 H 7.149425 11.715821 8.245329 9.025123 8.935043 41 H 4.950277 9.396649 5.974866 6.570534 6.508303 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140808 2.837847 4.670261 12.080826 16 C 4.034567 3.626497 3.383942 5.632837 12.978986 17 C 4.610840 4.169323 4.327230 6.712188 13.826960 18 C 5.335294 4.362098 4.820890 6.961701 13.814765 19 C 5.412008 3.913241 4.400700 6.210333 12.999969 20 C 4.899346 3.272983 3.448522 5.075151 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434699 9.440923 3.712325 4.831186 27 C 12.596231 11.653713 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139664 10.840690 10.125601 4.214261 3.511493 30 C 10.768601 9.523157 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083699 34 H 3.862061 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251466 5.824783 7.895465 14.509352 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127155 10.485711 9.398080 4.066485 5.633199 39 H 13.402267 12.556024 11.561406 5.818867 3.484594 40 H 12.634968 11.193353 10.589006 4.856649 3.491354 41 H 10.162371 8.782752 8.145463 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962570 3.643649 3.527632 2.561685 1.397339 17 C 4.321327 4.574713 4.660743 3.838275 2.404175 18 C 4.698869 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018502 8.097802 7.286557 8.287249 27 C 12.703041 11.343865 9.339612 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588410 30 C 10.654060 9.608271 7.394737 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458415 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557265 5.689066 6.847424 38 H 11.415862 9.845796 8.110167 7.328406 8.435425 39 H 13.575847 12.131038 10.206419 9.435255 10.422353 40 H 12.383791 11.525605 9.208683 8.423845 8.950409 41 H 9.942341 9.061693 6.785484 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165857 5.524380 4.314034 23 C 6.509104 7.736560 8.338003 7.848757 6.698771 24 C 6.612696 7.740268 8.114288 7.460822 6.338335 25 C 7.918075 8.963334 9.218848 8.503297 7.447997 26 C 9.070636 10.160502 10.505115 9.842214 8.768889 27 C 10.293124 11.323659 11.579145 10.873458 9.851294 28 C 10.502780 11.427560 11.517008 10.733071 9.795342 29 C 9.532315 10.384466 10.362720 9.524621 8.637415 30 C 8.201822 9.107610 9.154041 8.336020 7.386558 31 C 11.862278 12.741443 12.770140 11.966734 11.077672 32 H 4.597014 4.653194 4.852112 4.853542 4.740925 33 H 3.998328 5.085272 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368906 8.601703 9.281321 8.861151 7.728436 38 H 9.134998 10.296088 10.773657 10.186386 9.068258 39 H 11.194582 12.254190 12.567281 11.893924 10.855605 40 H 9.929286 10.678604 10.518702 9.629454 8.837179 41 H 7.500178 8.329217 8.265385 7.391335 6.490453 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826875 9.942857 11.273785 33 H 4.648789 5.306277 6.699935 7.282975 8.733572 34 H 3.892987 4.636607 6.310908 6.641694 8.012571 35 H 6.067220 7.165132 9.292817 9.037001 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904563 4.627130 3.408401 41 H 4.473339 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538335 5.256493 5.446294 6.767966 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663950 13.865459 12.852371 11.528238 33 H 9.589475 10.945745 11.504645 10.809028 9.434466 34 H 9.054420 10.332286 10.679867 9.820275 8.468723 35 H 11.375071 12.405009 12.283325 11.103566 9.947074 36 H 6.241204 7.311719 7.303597 6.217309 4.921501 37 H 2.892101 4.220926 5.258383 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245905 9.402216 9.547362 8.565577 7.282987 43 H 7.731369 8.995340 9.398641 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066842 4.876005 3.505430 0.000000 35 H 13.494652 5.436342 6.991739 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331813 7.063752 10.222196 38 H 4.581907 12.432684 9.311389 8.993248 11.677579 39 H 2.669250 14.558617 11.667731 11.168300 13.399994 40 H 2.672855 13.185783 11.440796 10.317018 11.195638 41 H 4.600288 10.766886 8.997366 7.879573 9.036731 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381373 10.315761 8.934401 43 H 3.403371 6.086126 7.641340 9.793941 9.193236 41 42 43 41 H 0.000000 42 H 6.583059 0.000000 43 H 6.829275 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159158263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709495520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000019 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 0.000000001 -0.000000003 2 9 -0.000000486 -0.000000447 0.000000204 3 9 -0.000000723 0.000000169 -0.000000079 4 8 0.000000143 0.000000096 -0.000000063 5 1 0.000000233 -0.000000073 0.000000033 6 7 -0.000000237 0.000000553 -0.000000262 7 7 -0.000000543 0.000000542 -0.000000245 8 7 -0.000000260 0.000000520 -0.000000248 9 7 0.000000162 -0.000000057 0.000000011 10 7 0.000000515 -0.000000487 0.000000230 11 6 -0.000000481 0.000000582 -0.000000256 12 6 -0.000000039 0.000000530 -0.000000219 13 6 -0.000000171 0.000000461 -0.000000199 14 6 -0.000000082 0.000000199 -0.000000073 15 6 -0.000000352 -0.000000030 0.000000037 16 6 -0.000000306 -0.000000161 0.000000074 17 6 -0.000000548 -0.000000328 0.000000135 18 6 -0.000000832 -0.000000274 0.000000143 19 6 -0.000000862 -0.000000134 0.000000094 20 6 -0.000000645 0.000000032 0.000000015 21 6 -0.000000098 0.000000086 -0.000000058 22 6 0.000000155 0.000000009 0.000000003 23 6 0.000000660 -0.000000078 0.000000023 24 6 0.000000416 -0.000000130 0.000000083 25 6 0.000000449 -0.000000190 0.000000068 26 6 0.000000732 -0.000000224 0.000000070 27 6 0.000000733 -0.000000275 0.000000132 28 6 0.000000480 -0.000000341 0.000000161 29 6 0.000000208 -0.000000334 0.000000161 30 6 0.000000193 -0.000000258 0.000000112 31 6 0.000000510 -0.000000444 0.000000161 32 1 -0.000000701 0.000000593 -0.000000262 33 1 0.000000178 0.000000512 -0.000000230 34 1 -0.000000089 -0.000000167 0.000000079 35 1 -0.000001011 -0.000000432 0.000000210 36 1 -0.000000293 0.000000087 -0.000000036 37 1 0.000000901 -0.000000129 0.000000044 38 1 0.000000928 -0.000000160 0.000000055 39 1 0.000000962 -0.000000303 0.000000116 40 1 0.000000005 -0.000000385 0.000000169 41 1 -0.000000024 -0.000000243 0.000000110 42 1 -0.000000361 0.000000525 -0.000000241 43 1 0.000000028 0.000000590 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 Trust test= 0.00D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.48238620D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00003 -0.00003 -2.96713 D80 0.17260 -0.00000 0.00000 -0.00003 -0.00003 0.17257 D81 0.19366 -0.00000 0.00000 -0.00003 -0.00003 0.19363 D82 -2.94982 -0.00000 0.00000 -0.00003 -0.00003 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.937261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083848 7.408584 1.301455 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705926 5.902438 5.080488 5 1 0 1.753006 5.744104 5.047657 6 7 0 4.790330 6.209167 1.518910 7 7 0 4.790071 8.214297 2.570607 8 7 0 4.681794 7.206346 3.464338 9 7 0 1.891364 7.702491 8.786325 10 7 0 -0.112506 9.178043 15.967687 11 6 0 4.855793 7.563845 1.423997 12 6 0 4.670876 6.022917 2.818362 13 6 0 4.425366 7.483154 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389146 3.191951 17 6 0 0.638646 8.094483 2.203740 18 6 0 0.638876 9.495155 2.177027 19 6 0 1.427178 10.145329 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215234 6.443640 12.212622 27 6 0 0.857594 6.921031 13.464288 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622579 9.153159 12.534087 30 6 0 0.980692 8.665582 11.286989 31 6 0 0.188210 8.776321 14.918941 32 1 0 4.962242 8.086606 0.483649 33 1 0 4.574573 5.079715 3.334966 34 1 0 1.295448 6.306354 3.159611 35 1 0 -0.023170 10.010607 1.482531 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460616 5.391817 12.104696 39 1 0 0.812953 6.251908 14.317335 40 1 0 0.390646 10.204679 12.668837 41 1 0 1.034888 9.330066 10.431275 42 1 0 4.729541 8.509732 5.044908 43 1 0 5.000985 6.799679 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024291 5.449542 4.138074 4.679068 7 N 6.491398 5.100491 3.470615 3.998482 4.632645 8 N 5.317810 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586173 11.713422 11.598238 11 C 7.237124 4.943600 4.665110 4.555450 5.105846 12 C 5.580280 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956004 23 C 1.696514 8.524879 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846888 25 C 3.993159 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030517 8.429304 7.306326 7.219091 27 C 6.065418 12.208953 9.442361 8.645344 8.545560 28 C 6.766602 12.375462 9.301522 9.129897 9.028254 29 C 6.313871 11.389232 8.105409 8.394263 8.303382 30 C 5.003751 10.120483 6.907147 7.009426 6.932588 31 C 8.190933 13.688705 10.543684 10.554301 10.444385 32 H 8.269704 5.156699 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298010 7.699152 5.220276 5.094001 38 H 4.398594 11.097870 8.805084 7.151994 7.071873 39 H 6.757446 13.097912 10.465312 9.435297 9.331050 40 H 7.149426 11.715830 8.245316 9.025123 8.935052 41 H 4.950278 9.396663 5.974853 6.570534 6.508315 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913205 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632832 12.978980 17 C 4.610844 4.169326 4.327232 6.712182 13.826952 18 C 5.335298 4.362101 4.820892 6.961694 13.814755 19 C 5.412011 3.913243 4.400701 6.210328 12.999959 20 C 4.899347 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476238 7.957149 6.838785 2.308627 7.765169 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434709 9.440934 3.712327 4.831186 27 C 12.596238 11.653721 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139660 10.840682 10.125594 4.214258 3.511493 30 C 10.768597 9.523149 8.776184 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862065 4.024869 3.517127 5.827883 13.201354 35 H 6.133682 5.251470 5.824786 7.895457 14.509339 36 H 6.190329 4.678731 4.164561 2.552755 9.713804 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127170 10.485729 9.398100 4.066490 5.633198 39 H 13.402278 12.556037 11.561420 5.818869 3.484594 40 H 12.634960 11.193339 10.588993 4.856645 3.491354 41 H 10.162362 8.782735 8.145448 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962573 3.643651 3.527633 2.561685 1.397339 17 C 4.321332 4.574716 4.660745 3.838275 2.404175 18 C 4.698873 5.359550 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883233 24 C 8.974041 7.624608 5.689303 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062416 26 C 11.441284 10.018513 8.097815 7.286560 8.287243 27 C 12.703048 11.343874 9.339623 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995004 10.981003 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394729 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155683 3.404454 3.747406 2.778408 2.175329 35 H 5.458421 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557270 5.689066 6.847420 38 H 11.415878 9.845814 8.110191 7.328413 8.435419 39 H 13.575858 12.131051 10.206436 9.435259 10.422346 40 H 12.383779 11.525596 9.208668 8.423840 8.950407 41 H 9.942329 9.061682 6.785466 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509097 7.736551 8.337994 7.848750 6.698767 24 C 6.612690 7.740260 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218838 8.503289 7.447992 26 C 9.070624 10.160486 10.505099 9.842203 8.768884 27 C 10.293112 11.323642 11.579128 10.873447 9.851288 28 C 10.502774 11.427551 11.516998 10.733063 9.795337 29 C 9.532314 10.384465 10.362717 9.524616 8.637410 30 C 8.201823 9.107611 9.154040 8.336016 7.386553 31 C 11.862272 12.741434 12.770129 11.966724 11.077666 32 H 4.597018 4.653198 4.852117 4.853544 4.740926 33 H 3.998331 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368898 8.601693 9.281311 8.861144 7.728432 38 H 9.134982 10.296066 10.773636 10.186375 9.068255 39 H 11.194567 12.254169 12.567260 11.893911 10.855600 40 H 9.929290 10.678610 10.518703 9.629450 8.837173 41 H 7.500185 8.329226 8.265391 7.391335 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892986 4.636603 6.310901 6.641688 8.012566 35 H 6.067217 7.165126 9.292806 9.036990 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722700 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081439 5.890119 7.081464 43 H 2.828948 3.538340 5.256502 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663956 13.865459 12.852364 11.528232 33 H 9.589486 10.945755 11.504649 10.809025 9.434464 34 H 9.054408 10.332275 10.679863 9.820277 8.468725 35 H 11.375050 12.404988 12.283312 11.103562 9.947072 36 H 6.241208 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220927 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245921 9.402229 9.547363 8.565567 7.282976 43 H 7.731388 8.995356 9.398645 8.628809 7.304429 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876008 3.505433 0.000000 35 H 13.494638 5.436348 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885843 37 H 6.590165 10.691908 7.331819 7.063744 10.222184 38 H 4.581906 12.432699 9.311407 8.993231 11.677552 39 H 2.669250 14.558627 11.667744 11.168284 13.399967 40 H 2.672855 13.185771 11.440789 10.317024 11.195640 41 H 4.600288 10.766874 8.997358 7.879582 9.036739 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783030 4.400329 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303520 0.000000 41 H 4.118539 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381400 10.315781 8.934381 43 H 3.403370 6.086135 7.641372 9.793965 9.193219 41 42 43 41 H 0.000000 42 H 6.583035 0.000000 43 H 6.829254 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159495118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709832609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000028 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3115 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3261 1768. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000000026 -0.000000116 2 9 -0.000000472 -0.000000412 0.000000238 3 9 -0.000000784 0.000000126 -0.000000149 4 8 0.000000255 0.000000132 -0.000000060 5 1 0.000000148 -0.000000068 0.000000044 6 7 -0.000000193 0.000000580 -0.000000209 7 7 -0.000000519 0.000000608 -0.000000269 8 7 -0.000000213 0.000000523 -0.000000206 9 7 0.000000104 -0.000000009 0.000000161 10 7 0.000000504 -0.000000478 0.000000262 11 6 -0.000000541 0.000000529 -0.000000247 12 6 -0.000000095 0.000000497 -0.000000305 13 6 -0.000000178 0.000000493 -0.000000239 14 6 -0.000000109 0.000000018 -0.000000152 15 6 -0.000000383 0.000000192 -0.000000049 16 6 -0.000000341 -0.000000223 0.000000051 17 6 -0.000000536 -0.000000206 0.000000127 18 6 -0.000000730 -0.000000105 0.000000270 19 6 -0.000000891 -0.000000671 0.000000094 20 6 -0.000000678 0.000000265 -0.000000059 21 6 -0.000000038 0.000000133 -0.000000067 22 6 0.000000178 -0.000000083 -0.000000019 23 6 0.000000644 -0.000000049 0.000000136 24 6 0.000000414 -0.000000138 0.000000083 25 6 0.000000458 -0.000000183 0.000000045 26 6 0.000000742 -0.000000182 0.000000017 27 6 0.000000799 -0.000000445 0.000000088 28 6 0.000000496 -0.000000349 0.000000090 29 6 0.000000207 -0.000000263 -0.000000004 30 6 0.000000194 -0.000000320 0.000000101 31 6 0.000000452 -0.000000362 0.000000367 32 1 -0.000000699 0.000000587 -0.000000237 33 1 0.000000182 0.000000494 -0.000000229 34 1 -0.000000082 -0.000000186 0.000000077 35 1 -0.000000971 -0.000000468 0.000000232 36 1 -0.000000296 0.000000153 -0.000000020 37 1 0.000000894 -0.000000158 0.000000056 38 1 0.000000953 -0.000000170 0.000000072 39 1 0.000000971 -0.000000317 0.000000182 40 1 -0.000000028 -0.000000344 0.000000198 41 1 -0.000000047 -0.000000235 0.000000112 42 1 -0.000000366 0.000000563 -0.000000220 43 1 0.000000039 0.000000558 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000971 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000053 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -3.87D-11 DEPred=-1.94D-12 R= 2.00D+01 Trust test= 2.00D+01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.71231209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59641 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23251 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10342 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00001 -0.00001 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11871 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83161 D7 1.26134 0.00000 0.00000 -0.00001 -0.00001 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00001 0.00001 -3.07835 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01442 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 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0.00010 0.19373 D82 -2.94986 0.00000 0.00000 0.00010 0.00010 -2.94976 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00001 -0.00001 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.046126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190885 5.320777 7.767730 2 9 0 -0.083830 7.408639 1.301427 3 9 0 3.023868 10.139018 4.855570 4 8 0 2.705885 5.902441 5.080483 5 1 0 1.752962 5.744123 5.047657 6 7 0 4.790311 6.209138 1.518918 7 7 0 4.790084 8.214267 2.570617 8 7 0 4.681785 7.206316 3.464346 9 7 0 1.891357 7.702495 8.786326 10 7 0 -0.112510 9.178025 15.967696 11 6 0 4.855799 7.563815 1.424006 12 6 0 4.670848 6.022888 2.818369 13 6 0 4.425353 7.483128 4.851306 14 6 0 2.925388 7.294825 5.180924 15 6 0 2.069771 8.089627 4.135552 16 6 0 1.313788 7.389174 3.191936 17 6 0 0.638668 8.094525 2.203719 18 6 0 0.638923 9.495196 2.177007 19 6 0 1.427227 10.145355 3.095509 20 6 0 2.153052 9.479394 4.039604 21 6 0 2.572263 7.821420 6.510673 22 6 0 2.210255 7.097100 7.635760 23 6 0 1.754863 5.480952 9.399414 24 6 0 1.646971 6.822433 9.771884 25 6 0 1.277034 7.306407 11.109506 26 6 0 1.215352 6.443660 12.212646 27 6 0 0.857711 6.921046 13.464314 28 6 0 0.557677 8.280366 13.629498 29 6 0 0.622468 9.153135 12.534072 30 6 0 0.980583 8.665563 11.286974 31 6 0 0.188208 8.776308 14.918949 32 1 0 4.962261 8.086575 0.483659 33 1 0 4.574526 5.079687 3.334971 34 1 0 1.295430 6.306383 3.159596 35 1 0 -0.023105 10.010661 1.482503 36 1 0 2.585211 8.898029 6.640207 37 1 0 1.578044 4.605304 10.009653 38 1 0 1.460831 5.391858 12.104732 39 1 0 0.813160 6.251938 14.317378 40 1 0 0.390445 10.204636 12.668809 41 1 0 1.034694 9.330033 10.431243 42 1 0 4.729545 8.509700 5.044918 43 1 0 5.000957 6.799641 5.480939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165652 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787436 4.492065 4.578996 0.966543 0.000000 6 N 6.825970 5.024276 5.449544 4.138073 4.679074 7 N 6.491387 5.100482 3.470620 3.998482 4.632651 8 N 5.317796 5.237389 3.644851 2.866386 3.636329 9 N 2.607649 7.746704 4.761310 4.199633 4.222798 10 N 9.350049 14.772643 11.586187 11.713420 11.598229 11 C 7.237114 4.943586 4.665113 4.555449 5.105851 12 C 5.580265 5.179612 4.879064 2.998791 3.682594 13 C 4.263114 5.739331 3.002988 2.346841 3.194428 14 C 3.335854 4.911093 2.864435 1.413153 1.948594 15 C 4.568798 3.624087 2.372495 2.466033 2.536473 16 C 5.097593 2.351114 3.640562 2.777575 2.518485 17 C 6.407907 1.344088 4.111137 4.165860 3.854091 18 C 7.147765 2.375444 3.643785 5.060671 4.853067 19 C 6.759391 3.604391 2.376366 4.855657 4.825746 20 C 5.585199 4.097472 1.363534 3.766118 3.889536 21 C 2.824687 5.861865 2.883500 2.397034 2.669613 22 C 1.781324 6.744157 4.200558 2.863965 2.956001 23 C 1.696515 8.524914 6.629817 4.442438 4.359708 24 C 2.562702 8.665330 6.088163 4.896624 4.846886 25 C 3.993158 9.902566 7.084266 6.353097 6.277997 26 C 4.687196 11.030583 8.429292 7.306323 7.219103 27 C 6.065416 12.209015 9.442354 8.645340 8.545568 28 C 6.766598 12.375491 9.301532 9.129894 9.028246 29 C 6.313866 11.389225 8.105436 8.394261 8.303360 30 C 5.003748 10.120473 6.907173 7.009424 6.932565 31 C 8.190930 13.688733 10.543697 10.554298 10.444377 32 H 8.269695 5.156683 5.204181 5.567088 6.051178 33 H 5.038772 5.591028 5.505778 2.686179 3.366897 34 H 4.796682 2.563224 4.533533 2.417098 2.022436 35 H 8.148671 2.609021 4.547318 6.104942 5.836787 36 H 3.771410 6.151799 2.217522 3.379474 3.629872 37 H 2.431808 9.298048 7.699154 5.220278 5.094007 38 H 4.398593 11.097963 8.805053 7.151988 7.071898 39 H 6.757445 13.097997 10.465296 9.435294 9.331068 40 H 7.149422 11.715797 8.245358 9.025122 8.935020 41 H 4.950274 9.396616 5.974898 6.570532 6.508276 42 H 4.901809 6.196341 2.366403 3.300646 4.063062 43 H 3.913178 6.610163 3.930827 2.496535 3.442575 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965505 6.877468 6.029606 0.000000 10 N 15.544103 14.298461 13.535386 7.600312 0.000000 11 C 1.359576 1.319895 2.078719 7.937940 15.453436 12 C 1.318156 2.208561 1.348298 6.794348 14.343647 13 C 3.586232 2.422630 1.437373 4.685471 12.125964 14 C 4.250523 3.337090 2.457520 3.772842 11.363526 15 C 4.217150 3.140806 2.837847 4.670268 12.080836 16 C 4.034561 3.626493 3.383940 5.632846 12.978997 17 C 4.610832 4.169318 4.327227 6.712200 13.826978 18 C 5.335287 4.362092 4.820887 6.961714 13.814788 19 C 5.412003 3.913237 4.400697 6.210344 12.999989 20 C 4.899344 3.272982 3.448521 5.075158 12.145081 21 C 5.695332 4.538403 3.756134 2.378313 9.923894 22 C 6.697830 5.793035 4.849854 1.338657 8.896440 23 C 8.476227 7.957138 6.838771 2.308628 7.765163 24 C 8.852580 7.979637 7.010171 1.343711 6.858037 25 C 10.272609 9.277842 8.369637 2.435455 5.388488 26 C 11.277906 10.434677 9.440898 3.712320 4.831187 27 C 12.596215 11.653695 10.710008 4.854138 3.507450 28 C 12.995050 11.841304 11.022348 5.056575 2.592704 29 C 12.139673 10.840708 10.125616 4.214266 3.511493 30 C 10.768610 9.523174 8.776206 2.830238 4.833905 31 C 14.398977 13.189938 12.404235 6.454677 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330951 33 H 2.149482 3.233619 2.133259 6.617839 14.083694 34 H 3.862056 4.024863 3.517123 5.827894 13.201366 35 H 6.133667 5.251459 5.824779 7.895481 14.509380 36 H 6.190331 4.678735 4.164566 2.552756 9.713813 37 H 9.218651 8.870235 7.696720 3.344740 7.698443 38 H 11.127122 10.485670 9.398036 4.066475 5.633200 39 H 13.402244 12.555996 11.561375 5.818862 3.484595 40 H 12.634987 11.193385 10.589035 4.856657 3.491354 41 H 10.162391 8.782787 8.145496 2.467489 5.656102 42 H 4.210577 2.492612 2.049219 4.764979 11.966588 43 H 4.011319 3.242778 2.081802 4.627131 11.906986 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232407 3.200957 1.547257 0.000000 15 C 3.923125 3.573792 2.535531 1.567352 0.000000 16 C 3.962564 3.643644 3.527630 2.561685 1.397339 17 C 4.321319 4.574708 4.660742 3.838275 2.404175 18 C 4.698860 5.359542 5.053449 4.369562 2.803364 19 C 4.605798 5.252868 4.377104 3.836529 2.391770 20 C 4.220858 4.447263 3.131660 2.582916 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442464 22 C 6.767762 5.515044 3.578947 2.564513 3.640920 23 C 8.806886 7.218505 5.641410 4.738768 5.883247 24 C 8.974034 7.624597 5.689289 4.788989 5.792476 25 C 10.328733 9.050323 7.007725 6.153478 7.062429 26 C 11.441256 10.018480 8.097773 7.286551 8.287261 27 C 12.703025 11.343846 9.339588 8.545732 9.479476 28 C 12.959989 11.785368 9.625547 8.829255 9.615499 29 C 11.995024 10.981017 8.733599 7.926257 8.588415 30 C 10.654073 9.608280 7.394755 6.553246 7.256781 31 C 14.330737 13.194674 10.999234 10.223310 10.967837 32 H 1.081141 3.129632 4.441707 5.180735 4.658630 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155675 3.404446 3.747403 2.778407 2.175329 35 H 5.458405 6.302386 6.125850 5.454144 3.887051 36 H 5.843325 5.217544 2.930569 2.194422 2.681881 37 H 9.654521 7.955472 6.557254 5.689066 6.847435 38 H 11.415827 9.845758 8.110116 7.328392 8.435437 39 H 13.575823 12.131011 10.206384 9.435248 10.422368 40 H 12.383816 11.525625 9.208715 8.423856 8.950412 41 H 9.942368 9.061715 6.785523 5.939920 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371291 1.373963 0.000000 20 C 2.406641 2.753488 2.400438 1.364419 0.000000 21 C 3.575557 4.728977 5.031897 4.286621 3.005129 22 C 4.542745 5.742108 6.165868 5.524388 4.314039 23 C 6.509120 7.736581 8.338024 7.848771 6.698781 24 C 6.612709 7.740285 8.114307 7.460836 6.338343 25 C 7.918088 8.963352 9.218868 8.503312 7.448006 26 C 9.070661 10.160538 10.505151 9.842236 8.768899 27 C 10.293148 11.323693 11.579180 10.873482 9.851305 28 C 10.502791 11.427577 11.517029 10.733090 9.795354 29 C 9.532313 10.384465 10.362725 9.524632 8.637426 30 C 8.201819 9.107607 9.154044 8.336028 7.386567 31 C 11.862289 12.741460 12.770162 11.966753 11.077684 32 H 4.597008 4.653185 4.852102 4.853535 4.740922 33 H 3.998325 5.085269 6.027153 5.968569 5.071239 34 H 1.083430 2.131311 3.400737 3.841768 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368923 8.601726 9.281343 8.861167 7.728446 38 H 9.135033 10.296136 10.773702 10.186410 9.068264 39 H 11.194614 12.254236 12.567326 11.893952 10.855617 40 H 9.929276 10.678590 10.518695 9.629460 8.837191 41 H 7.500160 8.329194 8.265369 7.391334 6.490461 42 H 4.044319 4.998006 5.092083 4.169036 2.930748 43 H 4.379760 5.607714 6.099944 5.445697 4.167623 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435117 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805427 3.603002 2.546571 1.469802 0.000000 26 C 6.020958 4.729133 3.021946 2.507406 1.401804 27 C 7.218274 5.986018 4.404789 3.777128 2.422696 28 C 7.412615 6.328983 5.211870 4.265362 2.795788 29 C 6.469661 5.544530 4.959166 3.756523 2.422447 30 C 5.104809 4.159751 3.782081 2.477235 1.402384 31 C 8.791737 7.742949 6.616574 5.695428 4.225874 32 H 6.489013 7.726910 9.826869 9.942853 11.273783 33 H 4.648789 5.306272 6.699924 7.282966 8.733563 34 H 3.892988 4.636613 6.310923 6.641705 8.012581 35 H 6.067224 7.165145 9.292842 9.037023 10.083776 36 H 1.084451 2.091665 4.469801 3.872440 4.921303 37 H 4.855382 3.499158 1.081857 2.230907 2.931935 38 H 6.199319 4.841611 2.722708 2.742877 2.165584 39 H 8.154898 6.878240 5.066319 4.656417 3.408449 40 H 6.954329 6.188705 5.904556 4.627130 3.408401 41 H 4.473355 3.765987 4.049536 2.664150 2.147983 42 H 2.697412 3.880041 6.081421 5.890105 7.081452 43 H 2.828946 3.538326 5.256473 5.446279 6.767952 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402099 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422062 13.663937 13.865460 12.852385 11.528252 33 H 9.589452 10.945725 11.504638 10.809034 9.434473 34 H 9.054445 10.332309 10.679875 9.820269 8.468715 35 H 11.375115 12.405053 12.283351 11.103572 9.947076 36 H 6.241195 7.311713 7.303601 6.217322 4.921515 37 H 2.892106 4.220927 5.258375 5.288533 4.298163 38 H 1.085446 2.133220 3.388816 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410738 2.157245 1.085193 2.150925 41 H 3.396643 3.877378 3.399732 2.150143 1.084769 42 H 8.245871 9.402188 9.547360 8.565601 7.283012 43 H 7.731326 8.995304 9.398632 8.628835 7.304458 31 32 33 34 35 31 C 0.000000 32 H 15.219885 0.000000 33 H 12.926459 4.161934 0.000000 34 H 12.066849 4.875999 3.505426 0.000000 35 H 13.494679 5.436329 6.991735 4.274675 0.000000 36 H 8.619629 6.649203 5.427863 4.527120 5.885845 37 H 6.590152 10.691900 7.331802 7.063768 10.222223 38 H 4.581908 12.432652 9.311351 8.993285 11.677635 39 H 2.669250 14.558595 11.667703 11.168332 13.400050 40 H 2.672855 13.185809 11.440812 10.317001 11.195628 41 H 4.600288 10.766912 8.997385 7.879550 9.036711 42 H 10.871582 4.586750 3.835745 4.494685 6.126285 43 H 10.777096 5.160475 2.783031 4.400325 7.179090 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589272 2.240929 0.000000 39 H 8.311493 4.674713 2.460694 0.000000 40 H 6.547386 6.311420 4.962534 4.303521 0.000000 41 H 4.118578 4.774519 4.300160 4.962438 2.487305 42 H 2.700725 7.058672 8.381313 10.315719 8.934445 43 H 3.403375 6.086107 7.641268 9.793889 9.193274 41 42 43 41 H 0.000000 42 H 6.583112 0.000000 43 H 6.829322 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410391 0.0578757 0.0550332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7157694716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6708031486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000088 0.000053 -0.000030 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000000025 0.000000145 2 9 -0.000000456 -0.000000444 0.000000222 3 9 -0.000000532 0.000000300 0.000000108 4 8 0.000000061 0.000000126 -0.000000076 5 1 0.000000279 -0.000000111 0.000000021 6 7 -0.000000309 0.000000561 -0.000000358 7 7 -0.000000572 0.000000444 -0.000000223 8 7 -0.000000343 0.000000541 -0.000000291 9 7 0.000000222 -0.000000017 -0.000000163 10 7 0.000000541 -0.000000521 0.000000139 11 6 -0.000000390 0.000000626 -0.000000274 12 6 0.000000059 0.000000583 -0.000000111 13 6 -0.000000205 0.000000386 -0.000000162 14 6 0.000000021 0.000000426 -0.000000132 15 6 -0.000000347 -0.000000413 0.000000139 16 6 -0.000000285 -0.000000059 0.000000055 17 6 -0.000000518 -0.000000380 0.000000176 18 6 -0.000000899 -0.000000363 0.000000086 19 6 -0.000000942 0.000000182 -0.000000059 20 6 -0.000000749 -0.000000171 -0.000000010 21 6 -0.000000146 0.000000054 -0.000000102 22 6 0.000000090 0.000000081 0.000000131 23 6 0.000000665 -0.000000153 -0.000000080 24 6 0.000000449 -0.000000159 0.000000014 25 6 0.000000429 -0.000000233 0.000000152 26 6 0.000000723 -0.000000247 0.000000111 27 6 0.000000682 -0.000000179 0.000000165 28 6 0.000000490 -0.000000413 0.000000175 29 6 0.000000202 -0.000000323 0.000000301 30 6 0.000000205 -0.000000222 0.000000073 31 6 0.000000513 -0.000000445 0.000000148 32 1 -0.000000705 0.000000597 -0.000000281 33 1 0.000000167 0.000000514 -0.000000210 34 1 -0.000000095 -0.000000125 0.000000096 35 1 -0.000001018 -0.000000443 0.000000236 36 1 -0.000000295 0.000000067 -0.000000041 37 1 0.000000910 -0.000000106 0.000000022 38 1 0.000000894 -0.000000145 0.000000048 39 1 0.000000944 -0.000000277 0.000000069 40 1 0.000000030 -0.000000395 0.000000163 41 1 0.000000000 -0.000000230 0.000000098 42 1 -0.000000355 0.000000495 -0.000000259 43 1 0.000000035 0.000000614 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001018 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000060 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 6.14D-11 DEPred=-2.05D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.97648203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35043 0.64957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59641 0.00000 0.00000 -0.00000 0.00000 2.59641 R29 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.11741 D41 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12739 -0.00000 -0.00001 -0.00000 -0.00001 0.12738 D46 -3.00616 -0.00000 -0.00001 0.00000 -0.00001 -3.00617 D47 -1.92977 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00001 0.00000 -0.00001 1.21986 D49 2.26746 -0.00000 -0.00001 -0.00000 -0.00001 2.26745 D50 -0.86608 -0.00000 -0.00001 -0.00000 -0.00001 -0.86609 D51 -3.05609 -0.00000 -0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04711 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13334 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10916 -0.00000 -0.00001 0.00000 -0.00001 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96704 -0.00000 -0.00006 0.00000 -0.00006 -2.96710 D80 0.17266 -0.00000 -0.00006 -0.00000 -0.00006 0.17260 D81 0.19373 -0.00000 -0.00006 0.00000 -0.00006 0.19367 D82 -2.94976 -0.00000 -0.00006 0.00000 -0.00006 -2.94982 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00001 -0.00000 -0.00001 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00001 0.00000 -0.00001 -3.11882 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12388 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00552 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.954863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190899 5.320775 7.767731 2 9 0 -0.083843 7.408604 1.301447 3 9 0 3.023850 10.139019 4.855566 4 8 0 2.705912 5.902439 5.080486 5 1 0 1.752991 5.744110 5.047658 6 7 0 4.790323 6.209157 1.518912 7 7 0 4.790076 8.214287 2.570610 8 7 0 4.681791 7.206335 3.464340 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112509 9.178037 15.967690 11 6 0 4.855795 7.563834 1.424000 12 6 0 4.670867 6.022906 2.818364 13 6 0 4.425362 7.483145 4.851301 14 6 0 2.925400 7.294825 5.180925 15 6 0 2.069769 8.089618 4.135557 16 6 0 1.313787 7.389156 3.191946 17 6 0 0.638653 8.094498 2.203734 18 6 0 0.638892 9.495170 2.177022 19 6 0 1.427195 10.145338 3.095518 20 6 0 2.153034 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399413 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215275 6.443647 12.212631 27 6 0 0.857634 6.921036 13.464297 28 6 0 0.557676 8.280371 13.629494 29 6 0 0.622539 9.153151 12.534081 30 6 0 0.980653 8.665575 11.286984 31 6 0 0.188208 8.776317 14.918944 32 1 0 4.962248 8.086596 0.483652 33 1 0 4.574557 5.079705 3.334967 34 1 0 1.295441 6.306364 3.159607 35 1 0 -0.023149 10.010626 1.482523 36 1 0 2.585216 8.898027 6.640207 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460691 5.391831 12.104709 39 1 0 0.813025 6.251919 14.317350 40 1 0 0.390575 10.204664 12.668827 41 1 0 1.034820 9.330054 10.431263 42 1 0 4.729543 8.509720 5.044911 43 1 0 5.000976 6.799665 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787432 4.492059 4.578996 0.966543 0.000000 6 N 6.825978 5.024287 5.449542 4.138074 4.679070 7 N 6.491395 5.100489 3.470616 3.998482 4.632647 8 N 5.317806 5.237393 3.644848 2.866386 3.636326 9 N 2.607649 7.746690 4.761309 4.199634 4.222800 10 N 9.350052 14.772623 11.586178 11.713422 11.598235 11 C 7.237121 4.943596 4.665110 4.555450 5.105848 12 C 5.580275 5.179620 4.879062 2.998792 3.682591 13 C 4.263125 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372495 2.466033 2.536470 16 C 5.097581 2.351114 3.640562 2.777575 2.518480 17 C 6.407892 1.344088 4.111137 4.165860 3.854086 18 C 7.147750 2.375444 3.643785 5.060671 4.853063 19 C 6.759381 3.604392 2.376366 4.855657 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861861 2.883501 2.397035 2.669616 22 C 1.781323 6.744145 4.200558 2.863966 2.956003 23 C 1.696514 8.524891 6.629817 4.442439 4.359705 24 C 2.562703 8.665310 6.088163 4.896625 4.846887 25 C 3.993159 9.902545 7.084264 6.353099 6.277999 26 C 4.687197 11.030538 8.429301 7.306325 7.219095 27 C 6.065417 12.208973 9.442359 8.645343 8.545562 28 C 6.766600 12.375470 9.301526 9.129897 9.028251 29 C 6.313869 11.389227 8.105419 8.394263 8.303374 30 C 5.003750 10.120478 6.907157 7.009426 6.932579 31 C 8.190932 13.688713 10.543689 10.554300 10.444382 32 H 8.269701 5.156695 5.204178 5.567089 6.051175 33 H 5.038784 5.591034 5.505776 2.686180 3.366895 34 H 4.796670 2.563223 4.533533 2.417098 2.022429 35 H 8.148653 2.609021 4.547318 6.104942 5.836781 36 H 3.771409 6.151798 2.217522 3.379474 3.629877 37 H 2.431807 9.298022 7.699153 5.220277 5.094003 38 H 4.398593 11.097902 8.805074 7.151993 7.071882 39 H 6.757446 13.097940 10.465307 9.435296 9.331056 40 H 7.149425 11.715816 8.245331 9.025123 8.935040 41 H 4.950277 9.396644 5.974869 6.570534 6.508300 42 H 4.901820 6.196344 2.366402 3.300646 4.063062 43 H 3.913196 6.610165 3.930826 2.496535 3.442575 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544105 14.298458 13.535386 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453434 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363524 15 C 4.217153 3.140808 2.837848 4.670261 12.080826 16 C 4.034568 3.626497 3.383943 5.632837 12.978985 17 C 4.610841 4.169324 4.327231 6.712187 13.826959 18 C 5.335295 4.362098 4.820891 6.961700 13.814764 19 C 5.412008 3.913241 4.400700 6.210333 12.999968 20 C 4.899346 3.272983 3.448521 5.075151 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923892 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838780 2.308627 7.765168 24 C 8.852586 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277924 10.434698 9.440922 3.712324 4.831187 27 C 12.596231 11.653712 10.710028 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139665 10.840691 10.125602 4.214261 3.511493 30 C 10.768602 9.523158 8.776192 2.830231 4.833905 31 C 14.398980 13.189936 12.404236 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895464 14.509350 36 H 6.190330 4.678732 4.164563 2.552755 9.713807 37 H 9.218659 8.870242 7.696730 3.344740 7.698452 38 H 11.127154 10.485709 9.398078 4.066485 5.633199 39 H 13.402267 12.556024 11.561405 5.818867 3.484595 40 H 12.634970 11.193355 10.589008 4.856650 3.491354 41 H 10.162372 8.782753 8.145465 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966587 43 H 4.011318 3.242778 2.081802 4.627140 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321328 4.574714 4.660744 3.838275 2.404175 18 C 4.698869 5.359548 5.053452 4.369562 2.803364 19 C 4.605804 5.252871 4.377105 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738769 5.883238 24 C 8.974039 7.624605 5.689299 4.788990 5.792468 25 C 10.328737 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018502 8.097801 7.286557 8.287249 27 C 12.703041 11.343865 9.339611 8.545737 9.479464 28 C 12.959990 11.785373 9.625551 8.829254 9.615490 29 C 11.995011 10.981009 8.733584 7.926250 8.588410 30 C 10.654061 9.608272 7.394739 6.553239 7.256776 31 C 14.330736 13.194678 10.999236 10.223309 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217543 2.930566 2.194422 2.681881 37 H 9.654528 7.955482 6.557265 5.689066 6.847425 38 H 11.415861 9.845795 8.110166 7.328406 8.435426 39 H 13.575846 12.131038 10.206419 9.435256 10.422354 40 H 12.383792 11.525607 9.208685 8.423845 8.950408 41 H 9.942343 9.061694 6.785486 5.939907 6.499671 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760199 2.371291 1.373963 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542737 5.742098 6.165857 5.524380 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612696 7.740267 8.114288 7.460822 6.338335 25 C 7.918075 8.963334 9.218847 8.503297 7.447997 26 C 9.070636 10.160503 10.505116 9.842214 8.768889 27 C 10.293124 11.323659 11.579145 10.873459 9.851294 28 C 10.502779 11.427559 11.517007 10.733071 9.795342 29 C 9.532313 10.384464 10.362718 9.524620 8.637415 30 C 8.201820 9.107608 9.154039 8.336019 7.386557 31 C 11.862277 12.741442 12.770139 11.966733 11.077672 32 H 4.597015 4.653195 4.852112 4.853541 4.740925 33 H 3.998329 5.085273 6.027158 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841768 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368906 8.601704 9.281322 8.861152 7.728436 38 H 9.135000 10.296090 10.773658 10.186386 9.068258 39 H 11.194583 12.254192 12.567282 11.893925 10.855605 40 H 9.929284 10.678601 10.518699 9.629452 8.837179 41 H 7.500175 8.329213 8.265381 7.391333 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795789 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104801 4.159747 3.782087 2.477235 1.402384 31 C 8.791735 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648790 5.306277 6.699936 7.282975 8.733572 34 H 3.892986 4.636606 6.310908 6.641693 8.012570 35 H 6.067219 7.165132 9.292818 9.037000 10.083750 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199333 4.841621 2.722703 2.742880 2.165585 39 H 8.154905 6.878244 5.066318 4.656418 3.408449 40 H 6.954317 6.188699 5.904562 4.627130 3.408401 41 H 4.473340 3.765979 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538336 5.256493 5.446294 6.767966 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422079 13.663950 13.865459 12.852372 11.528239 33 H 9.589475 10.945745 11.504646 10.809029 9.434467 34 H 9.054420 10.332286 10.679866 9.820273 8.468720 35 H 11.375071 12.405009 12.283323 11.103563 9.947071 36 H 6.241203 7.311719 7.303598 6.217309 4.921502 37 H 2.892102 4.220927 5.258383 5.288545 4.298174 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410738 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245904 9.402215 9.547363 8.565579 7.282989 43 H 7.731368 8.995339 9.398642 8.628819 7.304440 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494650 5.436343 6.991740 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527120 5.885843 37 H 6.590161 10.691905 7.331814 7.063752 10.222196 38 H 4.581907 12.432684 9.311389 8.993249 11.677580 39 H 2.669250 14.558616 11.667731 11.168300 13.399994 40 H 2.672855 13.185784 11.440798 10.317015 11.195633 41 H 4.600288 10.766887 8.997368 7.879570 9.036726 42 H 10.871583 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160475 2.783031 4.400328 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240910 0.000000 39 H 8.311502 4.674709 2.460692 0.000000 40 H 6.547366 6.311435 4.962533 4.303521 0.000000 41 H 4.118553 4.774533 4.300161 4.962437 2.487305 42 H 2.700721 7.058684 8.381370 10.315760 8.934404 43 H 3.403372 6.086125 7.641337 9.793939 9.193239 41 42 43 41 H 0.000000 42 H 6.583063 0.000000 43 H 6.829278 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158429892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6708767154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000057 -0.000034 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 0.000000046 0.000000052 2 9 -0.000000520 -0.000000492 0.000000155 3 9 -0.000000725 0.000000181 -0.000000061 4 8 0.000000117 0.000000115 -0.000000052 5 1 0.000000266 -0.000000060 0.000000026 6 7 -0.000000217 0.000000524 -0.000000256 7 7 -0.000000516 0.000000568 -0.000000213 8 7 -0.000000250 0.000000512 -0.000000252 9 7 0.000000148 -0.000000210 0.000000058 10 7 0.000000519 -0.000000502 0.000000204 11 6 -0.000000510 0.000000572 -0.000000257 12 6 -0.000000068 0.000000524 -0.000000209 13 6 -0.000000129 0.000000471 -0.000000180 14 6 -0.000000169 0.000000078 0.000000037 15 6 -0.000000291 -0.000000012 0.000000080 16 6 -0.000000298 -0.000000190 0.000000079 17 6 -0.000000589 -0.000000397 0.000000131 18 6 -0.000000935 -0.000000475 0.000000006 19 6 -0.000000783 0.000000356 0.000000181 20 6 -0.000000559 -0.000000150 0.000000087 21 6 -0.000000122 0.000000076 0.000000087 22 6 0.000000203 0.000000055 -0.000000085 23 6 0.000000673 -0.000000028 -0.000000022 24 6 0.000000431 -0.000000035 -0.000000015 25 6 0.000000455 -0.000000192 0.000000062 26 6 0.000000740 -0.000000185 0.000000065 27 6 0.000000754 -0.000000266 0.000000127 28 6 0.000000493 -0.000000354 0.000000116 29 6 0.000000196 -0.000000358 0.000000139 30 6 0.000000172 -0.000000281 0.000000140 31 6 0.000000510 -0.000000439 0.000000163 32 1 -0.000000699 0.000000607 -0.000000280 33 1 0.000000181 0.000000521 -0.000000242 34 1 -0.000000088 -0.000000180 0.000000075 35 1 -0.000001051 -0.000000374 0.000000147 36 1 -0.000000291 0.000000025 -0.000000052 37 1 0.000000911 -0.000000093 0.000000017 38 1 0.000000933 -0.000000139 0.000000066 39 1 0.000000970 -0.000000285 0.000000108 40 1 0.000000000 -0.000000413 0.000000172 41 1 -0.000000037 -0.000000263 0.000000141 42 1 -0.000000365 0.000000529 -0.000000249 43 1 0.000000009 0.000000613 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001051 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000048 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.82D-11 DEPred=-3.95D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.64933930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76510 0.23490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 -0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 -0.00000 0.00000 0.00000 2.64737 R28 2.59641 0.00000 -0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 -0.00000 0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 -0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 -0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 -0.00000 0.00000 -0.00000 2.12023 A12 1.92576 0.00000 -0.00000 0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 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-2.99849 D58 0.08180 0.00000 -0.00000 0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 -0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 -0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 -0.00000 0.00000 0.01410 D79 -2.96710 0.00000 0.00001 0.00000 0.00001 -2.96708 D80 0.17260 0.00000 0.00001 0.00000 0.00001 0.17261 D81 0.19367 0.00000 0.00002 -0.00000 0.00002 0.19368 D82 -2.94982 0.00000 0.00002 -0.00000 0.00002 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 -0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 -0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 -0.00000 0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 -0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 -0.00000 0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 -0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 -0.00000 0.00000 -3.13875 D93 3.12389 0.00000 -0.00000 0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 -0.00000 0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.715048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083839 7.408611 1.301441 3 9 0 3.023853 10.139019 4.855568 4 8 0 2.705905 5.902440 5.080486 5 1 0 1.752984 5.744113 5.047656 6 7 0 4.790321 6.209152 1.518914 7 7 0 4.790079 8.214282 2.570612 8 7 0 4.681789 7.206331 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112508 9.178033 15.967692 11 6 0 4.855798 7.563829 1.424002 12 6 0 4.670862 6.022902 2.818366 13 6 0 4.425359 7.483141 4.851303 14 6 0 2.925396 7.294825 5.180925 15 6 0 2.069769 8.089620 4.135556 16 6 0 1.313788 7.389160 3.191943 17 6 0 0.638657 8.094504 2.203730 18 6 0 0.638899 9.495176 2.177018 19 6 0 1.427202 10.145342 3.095516 20 6 0 2.153037 9.479387 4.039606 21 6 0 2.572270 7.821419 6.510673 22 6 0 2.210262 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399412 24 6 0 1.646971 6.822431 9.771882 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215293 6.443651 12.212634 27 6 0 0.857653 6.921038 13.464301 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622523 9.153147 12.534080 30 6 0 0.980637 8.665572 11.286982 31 6 0 0.188209 8.776314 14.918945 32 1 0 4.962254 8.086590 0.483654 33 1 0 4.574548 5.079701 3.334969 34 1 0 1.295439 6.306369 3.159604 35 1 0 -0.023138 10.010634 1.482517 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578052 4.605302 10.009651 38 1 0 1.460724 5.391838 12.104713 39 1 0 0.813058 6.251923 14.317356 40 1 0 0.390545 10.204657 12.668823 41 1 0 1.034790 9.330050 10.431259 42 1 0 4.729543 8.509716 5.044913 43 1 0 5.000971 6.799660 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165638 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578996 0.966543 0.000000 6 N 6.825975 5.024285 5.449543 4.138074 4.679070 7 N 6.491393 5.100488 3.470619 3.998482 4.632648 8 N 5.317803 5.237392 3.644849 2.866386 3.636326 9 N 2.607649 7.746694 4.761307 4.199634 4.222801 10 N 9.350051 14.772629 11.586179 11.713420 11.598234 11 C 7.237119 4.943595 4.665112 4.555450 5.105849 12 C 5.580272 5.179617 4.879063 2.998792 3.682591 13 C 4.263122 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407895 1.344088 4.111137 4.165860 3.854086 18 C 7.147753 2.375444 3.643785 5.060671 4.853063 19 C 6.759383 3.604392 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863966 2.956003 23 C 1.696514 8.524896 6.629815 4.442438 4.359706 24 C 2.562702 8.665315 6.088161 4.896624 4.846888 25 C 3.993159 9.902550 7.084264 6.353098 6.278000 26 C 4.687196 11.030549 8.429297 7.306324 7.219097 27 C 6.065416 12.208984 9.442357 8.645341 8.545564 28 C 6.766599 12.375476 9.301526 9.129895 9.028250 29 C 6.313868 11.389228 8.105422 8.394262 8.303372 30 C 5.003750 10.120478 6.907160 7.009425 6.932577 31 C 8.190931 13.688719 10.543690 10.554299 10.444381 32 H 8.269700 5.156694 5.204181 5.567089 6.051176 33 H 5.038780 5.591031 5.505777 2.686179 3.366893 34 H 4.796673 2.563223 4.533533 2.417098 2.022430 35 H 8.148657 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151798 2.217521 3.379474 3.629876 37 H 2.431807 9.298029 7.699152 5.220276 5.094004 38 H 4.398593 11.097916 8.805067 7.151990 7.071886 39 H 6.757445 13.097954 10.465303 9.435295 9.331059 40 H 7.149424 11.715814 8.245337 9.025123 8.935037 41 H 4.950276 9.396639 5.974875 6.570534 6.508296 42 H 4.901817 6.196342 2.366402 3.300646 4.063062 43 H 3.913191 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029608 0.000000 10 N 15.544104 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453435 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217153 3.140808 2.837847 4.670263 12.080829 16 C 4.034567 3.626497 3.383942 5.632839 12.978988 17 C 4.610839 4.169323 4.327229 6.712190 13.826964 18 C 5.335293 4.362098 4.820890 6.961704 13.814771 19 C 5.412008 3.913241 4.400700 6.210336 12.999974 20 C 4.899346 3.272984 3.448522 5.075152 12.145071 21 C 5.695333 4.538403 3.756134 2.378313 9.923892 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476232 7.957143 6.838777 2.308627 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277919 10.434693 9.440915 3.712323 4.831187 27 C 12.596226 11.653708 10.710022 4.854140 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139667 10.840696 10.125605 4.214262 3.511493 30 C 10.768604 9.523162 8.776195 2.830233 4.833904 31 C 14.398979 13.189937 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330949 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862061 4.024867 3.517125 5.827888 13.201360 35 H 6.133676 5.251466 5.824782 7.895469 14.509359 36 H 6.190331 4.678733 4.164563 2.552755 9.713809 37 H 9.218656 8.870240 7.696727 3.344740 7.698449 38 H 11.127145 10.485699 9.398067 4.066482 5.633199 39 H 13.402260 12.556017 11.561397 5.818865 3.484594 40 H 12.634974 11.193363 10.589014 4.856652 3.491354 41 H 10.162377 8.782762 8.145472 2.467480 5.656102 42 H 4.210577 2.492611 2.049219 4.764982 11.966587 43 H 4.011318 3.242777 2.081802 4.627137 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923129 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643648 3.527632 2.561685 1.397339 17 C 4.321327 4.574712 4.660743 3.838275 2.404175 18 C 4.698869 5.359547 5.053451 4.369562 2.803364 19 C 4.605805 5.252871 4.377105 3.836530 2.391772 20 C 4.220860 4.447264 3.131661 2.582916 1.395562 21 C 5.581674 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218512 5.641418 4.738768 5.883240 24 C 8.974038 7.624602 5.689296 4.788989 5.792470 25 C 10.328736 9.050328 7.007730 6.153478 7.062422 26 C 11.441270 10.018496 8.097793 7.286555 8.287251 27 C 12.703037 11.343859 9.339605 8.545735 9.479467 28 C 12.959990 11.785371 9.625549 8.829254 9.615492 29 C 11.995015 10.981010 8.733587 7.926252 8.588412 30 C 10.654064 9.608274 7.394743 6.553241 7.256778 31 C 14.330736 13.194676 10.999235 10.223309 10.967830 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321751 3.996807 34 H 4.155680 3.404450 3.747405 2.778408 2.175329 35 H 5.458415 6.302391 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930566 2.194422 2.681881 37 H 9.654526 7.955479 6.557261 5.689066 6.847426 38 H 11.415852 9.845785 8.110153 7.328402 8.435427 39 H 13.575840 12.131030 10.206409 9.435253 10.422356 40 H 12.383799 11.525611 9.208692 8.423848 8.950410 41 H 9.942350 9.061699 6.785495 5.939911 6.499671 42 H 3.744548 3.338443 1.088057 2.179312 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542739 5.742100 6.165860 5.524382 4.314035 23 C 6.509108 7.736565 8.338008 7.848760 6.698773 24 C 6.612699 7.740272 8.114293 7.460825 6.338337 25 C 7.918078 8.963338 9.218852 8.503300 7.447999 26 C 9.070642 10.160511 10.505124 9.842219 8.768891 27 C 10.293130 11.323667 11.579154 10.873464 9.851296 28 C 10.502782 11.427564 11.517013 10.733076 9.795345 29 C 9.532314 10.384465 10.362721 9.524624 8.637418 30 C 8.201821 9.107609 9.154041 8.336022 7.386560 31 C 11.862280 12.741447 12.770145 11.966739 11.077675 32 H 4.597015 4.653194 4.852112 4.853542 4.740926 33 H 3.998327 5.085271 6.027155 5.968572 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699607 37 H 7.368910 8.601709 9.281326 8.861155 7.728438 38 H 9.135007 10.296100 10.773668 10.186392 9.068259 39 H 11.194590 12.254202 12.567293 11.893931 10.855608 40 H 9.929283 10.678600 10.518699 9.629455 8.837182 41 H 7.500172 8.329210 8.265380 7.391334 6.490455 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099946 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021944 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544527 4.959170 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489014 7.726912 9.826873 9.942856 11.273785 33 H 4.648789 5.306275 6.699931 7.282972 8.733569 34 H 3.892987 4.636608 6.310912 6.641696 8.012573 35 H 6.067220 7.165135 9.292823 9.037006 10.083757 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199329 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954320 6.188701 5.904561 4.627130 3.408401 41 H 4.473344 3.765982 4.049542 2.664150 2.147983 42 H 2.697412 3.880046 6.081430 5.890112 7.081458 43 H 2.828947 3.538333 5.256487 5.446290 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422074 13.663947 13.865460 12.852376 11.528243 33 H 9.589468 10.945739 11.504643 10.809029 9.434468 34 H 9.054426 10.332292 10.679869 9.820273 8.468720 35 H 11.375082 12.405020 12.283331 11.103567 9.947074 36 H 6.241201 7.311717 7.303599 6.217313 4.921505 37 H 2.892102 4.220926 5.258380 5.288542 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245896 9.402208 9.547362 8.565584 7.282994 43 H 7.731357 8.995330 9.398638 8.628822 7.304444 31 32 33 34 35 31 C 0.000000 32 H 15.219884 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066843 4.876006 3.505428 0.000000 35 H 13.494658 5.436342 6.991738 4.274675 0.000000 36 H 8.619626 6.649203 5.427861 4.527120 5.885844 37 H 6.590158 10.691904 7.331809 7.063756 10.222203 38 H 4.581907 12.432676 9.311378 8.993257 11.677593 39 H 2.669250 14.558611 11.667723 11.168308 13.400008 40 H 2.672855 13.185791 11.440800 10.317013 11.195634 41 H 4.600288 10.766894 8.997371 7.879566 9.036724 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777100 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589285 2.240914 0.000000 39 H 8.311500 4.674709 2.460692 0.000000 40 H 6.547371 6.311431 4.962533 4.303520 0.000000 41 H 4.118559 4.774530 4.300161 4.962437 2.487305 42 H 2.700722 7.058680 8.381356 10.315750 8.934414 43 H 3.403372 6.086120 7.641319 9.793926 9.193247 41 42 43 41 H 0.000000 42 H 6.583075 0.000000 43 H 6.829288 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158652250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6708989412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3188 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000000005 -0.000000004 2 9 -0.000000474 -0.000000427 0.000000226 3 9 -0.000000706 0.000000192 -0.000000082 4 8 0.000000198 0.000000108 -0.000000045 5 1 0.000000176 -0.000000095 0.000000032 6 7 -0.000000224 0.000000564 -0.000000253 7 7 -0.000000539 0.000000528 -0.000000253 8 7 -0.000000232 0.000000529 -0.000000227 9 7 0.000000169 -0.000000013 -0.000000055 10 7 0.000000519 -0.000000498 0.000000208 11 6 -0.000000500 0.000000582 -0.000000250 12 6 -0.000000055 0.000000536 -0.000000239 13 6 -0.000000189 0.000000460 -0.000000223 14 6 -0.000000062 0.000000262 -0.000000071 15 6 -0.000000405 -0.000000053 -0.000000029 16 6 -0.000000292 -0.000000108 0.000000101 17 6 -0.000000514 -0.000000263 0.000000155 18 6 -0.000000808 -0.000000297 0.000000188 19 6 -0.000000927 -0.000000197 0.000000011 20 6 -0.000000691 -0.000000017 0.000000003 21 6 -0.000000080 0.000000069 -0.000000100 22 6 0.000000153 0.000000024 0.000000027 23 6 0.000000668 -0.000000151 0.000000021 24 6 0.000000423 -0.000000144 0.000000076 25 6 0.000000440 -0.000000197 0.000000107 26 6 0.000000712 -0.000000233 0.000000139 27 6 0.000000726 -0.000000231 0.000000128 28 6 0.000000469 -0.000000340 0.000000206 29 6 0.000000201 -0.000000359 0.000000217 30 6 0.000000188 -0.000000211 0.000000113 31 6 0.000000528 -0.000000461 0.000000105 32 1 -0.000000700 0.000000588 -0.000000253 33 1 0.000000185 0.000000498 -0.000000230 34 1 -0.000000086 -0.000000153 0.000000071 35 1 -0.000000979 -0.000000444 0.000000241 36 1 -0.000000291 0.000000088 -0.000000037 37 1 0.000000893 -0.000000146 0.000000063 38 1 0.000000930 -0.000000172 0.000000051 39 1 0.000000959 -0.000000302 0.000000104 40 1 0.000000011 -0.000000381 0.000000163 41 1 -0.000000018 -0.000000234 0.000000092 42 1 -0.000000360 0.000000524 -0.000000232 43 1 0.000000037 0.000000583 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000979 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 151 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.55D-13 DEPred=-3.72D-12 R=-1.22D-01 Trust test=-1.22D-01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.28371630D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00005 -0.00005 -2.96714 D80 0.17261 -0.00000 0.00000 -0.00005 -0.00005 0.17256 D81 0.19368 -0.00000 0.00000 -0.00006 -0.00006 0.19363 D82 -2.94981 -0.00000 0.00000 -0.00006 -0.00006 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.468912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083851 7.408581 1.301459 3 9 0 3.023837 10.139020 4.855564 4 8 0 2.705930 5.902438 5.080488 5 1 0 1.753010 5.744102 5.047658 6 7 0 4.790331 6.209169 1.518908 7 7 0 4.790071 8.214299 2.570606 8 7 0 4.681794 7.206347 3.464336 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112507 9.178044 15.967686 11 6 0 4.855793 7.563847 1.423996 12 6 0 4.670878 6.022918 2.818361 13 6 0 4.425367 7.483156 4.851298 14 6 0 2.925407 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313787 7.389144 3.191953 17 6 0 0.638644 8.094481 2.203743 18 6 0 0.638872 9.495153 2.177030 19 6 0 1.427175 10.145327 3.095523 20 6 0 2.153022 9.479380 4.039609 21 6 0 2.572279 7.821417 6.510674 22 6 0 2.210271 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215226 6.443639 12.212621 27 6 0 0.857586 6.921030 13.464286 28 6 0 0.557675 8.280375 13.629491 29 6 0 0.622585 9.153161 12.534087 30 6 0 0.980698 8.665583 11.286990 31 6 0 0.188208 8.776323 14.918940 32 1 0 4.962241 8.086609 0.483647 33 1 0 4.574576 5.079717 3.334964 34 1 0 1.295448 6.306352 3.159613 35 1 0 -0.023176 10.010604 1.482535 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578060 4.605297 10.009649 38 1 0 1.460602 5.391814 12.104694 39 1 0 0.812939 6.251907 14.317333 40 1 0 0.390658 10.204682 12.668838 41 1 0 1.034901 9.330068 10.431276 42 1 0 4.729542 8.509733 5.044907 43 1 0 5.000987 6.799680 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165623 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825983 5.024293 5.449541 4.138075 4.679068 7 N 6.491399 5.100493 3.470615 3.998482 4.632645 8 N 5.317812 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746682 4.761307 4.199634 4.222802 10 N 9.350053 14.772611 11.586172 11.713422 11.598239 11 C 7.237126 4.943602 4.665109 4.555451 5.105846 12 C 5.580281 5.179624 4.879061 2.998793 3.682589 13 C 4.263132 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518476 17 C 6.407882 1.344088 4.111137 4.165860 3.854082 18 C 7.147741 2.375444 3.643785 5.060672 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825742 20 C 5.585189 4.097472 1.363535 3.766119 3.889534 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744138 4.200557 2.863967 2.956004 23 C 1.696514 8.524876 6.629816 4.442439 4.359704 24 C 2.562703 8.665298 6.088162 4.896626 4.846888 25 C 3.993160 9.902532 7.084263 6.353100 6.278001 26 C 4.687197 11.030511 8.429306 7.306327 7.219090 27 C 6.065418 12.208947 9.442362 8.645344 8.545559 28 C 6.766602 12.375458 9.301522 9.129898 9.028254 29 C 6.313871 11.389229 8.105408 8.394264 8.303383 30 C 5.003752 10.120482 6.907146 7.009426 6.932589 31 C 8.190934 13.688701 10.543684 10.554301 10.444385 32 H 8.269705 5.156702 5.204177 5.567090 6.051173 33 H 5.038791 5.591037 5.505775 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148642 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217522 3.379474 3.629880 37 H 2.431806 9.298006 7.699152 5.220277 5.094001 38 H 4.398594 11.097863 8.805086 7.151996 7.071872 39 H 6.757446 13.097904 10.465313 9.435297 9.331049 40 H 7.149426 11.715829 8.245314 9.025123 8.935053 41 H 4.950278 9.396664 5.974850 6.570534 6.508317 42 H 4.901827 6.196345 2.366401 3.300646 4.063062 43 H 3.913207 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298456 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453433 12 C 1.318156 2.208561 1.348298 6.794354 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670257 12.080820 16 C 4.034572 3.626500 3.383944 5.632831 12.978977 17 C 4.610846 4.169327 4.327233 6.712180 13.826948 18 C 5.335299 4.362102 4.820893 6.961692 13.814750 19 C 5.412011 3.913244 4.400702 6.210326 12.999956 20 C 4.899347 3.272984 3.448522 5.075147 12.145059 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697836 5.793040 4.849860 1.338656 8.896439 23 C 8.476240 7.957150 6.838786 2.308627 7.765170 24 C 8.852590 7.979646 7.010183 1.343711 6.858038 25 C 10.272618 9.277849 8.369647 2.435455 5.388488 26 C 11.277936 10.434712 9.440938 3.712327 4.831186 27 C 12.596241 11.653723 10.710041 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056574 2.592704 29 C 12.139660 10.840681 10.125593 4.214258 3.511493 30 C 10.768597 9.523147 8.776183 2.830228 4.833904 31 C 14.398981 13.189935 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330945 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862067 4.024870 3.517128 5.827882 13.201352 35 H 6.133684 5.251472 5.824787 7.895454 14.509332 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218664 8.870247 7.696736 3.344740 7.698457 38 H 11.127175 10.485734 9.398106 4.066491 5.633198 39 H 13.402281 12.556041 11.561424 5.818870 3.484595 40 H 12.634959 11.193336 10.588991 4.856645 3.491354 41 H 10.162360 8.782732 8.145445 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966586 43 H 4.011318 3.242777 2.081803 4.627145 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962575 3.643652 3.527633 2.561685 1.397339 17 C 4.321334 4.574718 4.660745 3.838275 2.404175 18 C 4.698875 5.359551 5.053453 4.369562 2.803364 19 C 4.605808 5.252874 4.377107 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515051 3.578956 2.564514 3.640911 23 C 8.806898 7.218522 5.641429 4.738769 5.883232 24 C 8.974042 7.624610 5.689304 4.788991 5.792463 25 C 10.328739 9.050335 7.007737 6.153478 7.062415 26 C 11.441286 10.018516 8.097819 7.286561 8.287242 27 C 12.703050 11.343877 9.339626 8.545740 9.479456 28 C 12.959990 11.785376 9.625553 8.829253 9.615484 29 C 11.995003 10.981003 8.733574 7.926246 8.588406 30 C 10.654053 9.608267 7.394728 6.553235 7.256774 31 C 14.330735 13.194680 10.999237 10.223307 10.967822 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155685 3.404455 3.747407 2.778408 2.175329 35 H 5.458423 6.302397 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654532 7.955489 6.557271 5.689066 6.847418 38 H 11.415882 9.845819 8.110197 7.328415 8.435418 39 H 13.575861 12.131055 10.206440 9.435260 10.422345 40 H 12.383777 11.525595 9.208666 8.423838 8.950406 41 H 9.942327 9.061681 6.785463 5.939900 6.499671 42 H 3.744548 3.338443 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165850 5.524375 4.314031 23 C 6.509095 7.736548 8.337991 7.848748 6.698766 24 C 6.612688 7.740257 8.114277 7.460814 6.338330 25 C 7.918067 8.963322 9.218835 8.503287 7.447991 26 C 9.070620 10.160481 10.505094 9.842200 8.768883 27 C 10.293109 11.323638 11.579123 10.873444 9.851287 28 C 10.502771 11.427547 11.516993 10.733059 9.795335 29 C 9.532313 10.384463 10.362714 9.524613 8.637408 30 C 8.201821 9.107609 9.154037 8.336013 7.386551 31 C 11.862269 12.741431 12.770124 11.966721 11.077664 32 H 4.597020 4.653201 4.852119 4.853546 4.740926 33 H 3.998331 5.085276 6.027160 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368896 8.601691 9.281308 8.861142 7.728430 38 H 9.134978 10.296060 10.773631 10.186371 9.068254 39 H 11.194563 12.254164 12.567254 11.893907 10.855598 40 H 9.929289 10.678608 10.518701 9.629448 8.837171 41 H 7.500185 8.329226 8.265390 7.391333 6.490447 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306280 6.699943 7.282981 8.733578 34 H 3.892985 4.636602 6.310899 6.641687 8.012564 35 H 6.067216 7.165124 9.292802 9.036986 10.083735 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188695 5.904566 4.627129 3.408401 41 H 4.473330 3.765974 4.049547 2.664149 2.147983 42 H 2.697413 3.880051 6.081441 5.890121 7.081465 43 H 2.828948 3.538341 5.256505 5.446304 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865459 12.852363 11.528231 33 H 9.589489 10.945758 11.504650 10.809026 9.434464 34 H 9.054404 10.332272 10.679861 9.820276 8.468725 35 H 11.375044 12.404981 12.283306 11.103558 9.947069 36 H 6.241209 7.311722 7.303595 6.217301 4.921494 37 H 2.892099 4.220927 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245925 9.402232 9.547364 8.565565 7.282974 43 H 7.731394 8.995361 9.398647 8.628809 7.304429 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066835 4.876010 3.505433 0.000000 35 H 13.494633 5.436351 6.991743 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885842 37 H 6.590166 10.691909 7.331821 7.063742 10.222180 38 H 4.581906 12.432703 9.311412 8.993227 11.677545 39 H 2.669250 14.558629 11.667749 11.168280 13.399960 40 H 2.672855 13.185768 11.440789 10.317024 11.195638 41 H 4.600288 10.766871 8.997357 7.879583 9.036737 42 H 10.871583 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589301 2.240897 0.000000 39 H 8.311508 4.674706 2.460690 0.000000 40 H 6.547353 6.311444 4.962533 4.303520 0.000000 41 H 4.118537 4.774542 4.300161 4.962437 2.487304 42 H 2.700718 7.058691 8.381407 10.315786 8.934377 43 H 3.403370 6.086137 7.641381 9.793971 9.193217 41 42 43 41 H 0.000000 42 H 6.583031 0.000000 43 H 6.829250 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159163687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709501261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000050 -0.000030 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 886 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2319 1446. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 0.000000025 -0.000000071 2 9 -0.000000491 -0.000000442 0.000000207 3 9 -0.000000722 0.000000194 -0.000000068 4 8 0.000000214 0.000000145 -0.000000047 5 1 0.000000171 -0.000000071 0.000000033 6 7 -0.000000162 0.000000537 -0.000000213 7 7 -0.000000508 0.000000579 -0.000000223 8 7 -0.000000192 0.000000546 -0.000000233 9 7 0.000000133 -0.000000106 0.000000074 10 7 0.000000523 -0.000000503 0.000000203 11 6 -0.000000573 0.000000546 -0.000000225 12 6 -0.000000131 0.000000513 -0.000000271 13 6 -0.000000150 0.000000510 -0.000000239 14 6 -0.000000170 0.000000034 -0.000000026 15 6 -0.000000357 0.000000072 -0.000000043 16 6 -0.000000314 -0.000000201 0.000000078 17 6 -0.000000545 -0.000000267 0.000000155 18 6 -0.000000849 -0.000000375 0.000000119 19 6 -0.000000873 -0.000000082 0.000000107 20 6 -0.000000618 -0.000000033 0.000000012 21 6 -0.000000061 0.000000078 0.000000031 22 6 0.000000202 0.000000002 -0.000000030 23 6 0.000000672 -0.000000095 0.000000062 24 6 0.000000424 -0.000000048 -0.000000037 25 6 0.000000459 -0.000000198 0.000000076 26 6 0.000000721 -0.000000206 0.000000122 27 6 0.000000769 -0.000000299 0.000000091 28 6 0.000000490 -0.000000348 0.000000134 29 6 0.000000199 -0.000000356 0.000000125 30 6 0.000000172 -0.000000228 0.000000121 31 6 0.000000486 -0.000000408 0.000000230 32 1 -0.000000697 0.000000595 -0.000000258 33 1 0.000000190 0.000000497 -0.000000249 34 1 -0.000000082 -0.000000171 0.000000075 35 1 -0.000000997 -0.000000411 0.000000194 36 1 -0.000000293 0.000000081 -0.000000030 37 1 0.000000898 -0.000000131 0.000000052 38 1 0.000000950 -0.000000165 0.000000052 39 1 0.000000970 -0.000000303 0.000000128 40 1 -0.000000007 -0.000000380 0.000000172 41 1 -0.000000037 -0.000000253 0.000000113 42 1 -0.000000367 0.000000545 -0.000000229 43 1 0.000000021 0.000000578 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 Search for a local minimum. Step number 152 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -7.28D-12 DEPred=-6.47D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.62419897D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00007 0.19369 D82 -2.94986 0.00000 0.00000 0.00007 0.00007 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.692171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767731 2 9 0 -0.083836 7.408616 1.301437 3 9 0 3.023854 10.139019 4.855569 4 8 0 2.705901 5.902440 5.080486 5 1 0 1.752979 5.744115 5.047656 6 7 0 4.790318 6.209150 1.518915 7 7 0 4.790079 8.214279 2.570613 8 7 0 4.681788 7.206328 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112507 9.178031 15.967693 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670859 6.022900 2.818367 13 6 0 4.425358 7.483139 4.851304 14 6 0 2.925394 7.294825 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313789 7.389162 3.191941 17 6 0 0.638660 8.094507 2.203727 18 6 0 0.638904 9.495179 2.177014 19 6 0 1.427207 10.145345 3.095514 20 6 0 2.153039 9.479389 4.039605 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215304 6.443652 12.212636 27 6 0 0.857664 6.921039 13.464303 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622513 9.153145 12.534079 30 6 0 0.980628 8.665571 11.286980 31 6 0 0.188209 8.776313 14.918946 32 1 0 4.962254 8.086588 0.483655 33 1 0 4.574545 5.079699 3.334969 34 1 0 1.295438 6.306371 3.159601 35 1 0 -0.023131 10.010638 1.482513 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460743 5.391841 12.104717 39 1 0 0.813076 6.251926 14.317360 40 1 0 0.390528 10.204654 12.668821 41 1 0 1.034773 9.330047 10.431257 42 1 0 4.729543 8.509713 5.044914 43 1 0 5.000968 6.799657 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578996 0.966543 0.000000 6 N 6.825974 5.024280 5.449544 4.138073 4.679070 7 N 6.491392 5.100485 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761307 4.199633 4.222800 10 N 9.350051 14.772634 11.586180 11.713420 11.598234 11 C 7.237118 4.943590 4.665112 4.555450 5.105848 12 C 5.580270 5.179615 4.879063 2.998792 3.682591 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372495 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147755 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629815 4.442438 4.359707 24 C 2.562702 8.665319 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084264 6.353098 6.278000 26 C 4.687196 11.030557 8.429296 7.306323 7.219099 27 C 6.065417 12.208991 9.442356 8.645341 8.545565 28 C 6.766599 12.375480 9.301527 9.129895 9.028250 29 C 6.313868 11.389229 8.105424 8.394262 8.303370 30 C 5.003749 10.120479 6.907161 7.009425 6.932575 31 C 8.190931 13.688723 10.543691 10.554299 10.444381 32 H 8.269698 5.156688 5.204181 5.567089 6.051175 33 H 5.038779 5.591030 5.505778 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298033 7.699152 5.220276 5.094005 38 H 4.398593 11.097926 8.805064 7.151990 7.071889 39 H 6.757445 13.097963 10.465301 9.435294 9.331061 40 H 7.149424 11.715813 8.245340 9.025122 8.935034 41 H 4.950276 9.396637 5.974878 6.570533 6.508293 42 H 4.901816 6.196341 2.366403 3.300646 4.063062 43 H 3.913189 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125964 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626495 3.383941 5.632841 12.978991 17 C 4.610836 4.169321 4.327228 6.712193 13.826968 18 C 5.335290 4.362096 4.820888 6.961706 13.814775 19 C 5.412006 3.913240 4.400699 6.210338 12.999978 20 C 4.899345 3.272983 3.448522 5.075153 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388488 26 C 11.277916 10.434690 9.440912 3.712323 4.831186 27 C 12.596224 11.653705 10.710020 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840697 10.125607 4.214263 3.511493 30 C 10.768605 9.523164 8.776197 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517124 5.827890 13.201362 35 H 6.133672 5.251463 5.824781 7.895472 14.509365 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127141 10.485694 9.398061 4.066481 5.633199 39 H 13.402257 12.556013 11.561393 5.818865 3.484594 40 H 12.634976 11.193367 10.589018 4.856653 3.491354 41 H 10.162379 8.782766 8.145476 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218510 5.641417 4.738768 5.883241 24 C 8.974036 7.624601 5.689294 4.788989 5.792471 25 C 10.328734 9.050327 7.007729 6.153477 7.062424 26 C 11.441267 10.018493 8.097790 7.286554 8.287253 27 C 12.703034 11.343856 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995016 10.981011 8.733589 7.926253 8.588413 30 C 10.654065 9.608274 7.394745 6.553242 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458410 6.302389 6.125852 5.454144 3.887052 36 H 5.843324 5.217542 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415847 9.845780 8.110146 7.328400 8.435430 39 H 13.575836 12.131026 10.206404 9.435252 10.422359 40 H 12.383801 11.525613 9.208696 8.423850 8.950411 41 H 9.942352 9.061702 6.785500 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509111 7.736568 8.338012 7.848763 6.698775 24 C 6.612702 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218856 8.503303 7.448000 26 C 9.070646 10.160517 10.505130 9.842223 8.768892 27 C 10.293134 11.323673 11.579160 10.873468 9.851298 28 C 10.502785 11.427568 11.517017 10.733079 9.795347 29 C 9.532315 10.384467 10.362723 9.524626 8.637420 30 C 8.201821 9.107610 9.154043 8.336024 7.386562 31 C 11.862283 12.741451 12.770150 11.966742 11.077677 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368913 8.601712 9.281330 8.861158 7.728439 38 H 9.135013 10.296108 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567300 11.893936 10.855610 40 H 9.929283 10.678600 10.518700 9.629457 8.837184 41 H 7.500171 8.329208 8.265379 7.391335 6.490457 42 H 4.044319 4.998006 5.092083 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699930 7.282970 8.733568 34 H 3.892987 4.636610 6.310914 6.641698 8.012575 35 H 6.067222 7.165138 9.292828 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722705 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081428 5.890110 7.081457 43 H 2.828946 3.538331 5.256485 5.446287 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852377 11.528244 33 H 9.589465 10.945736 11.504642 10.809030 9.434468 34 H 9.054430 10.332296 10.679871 9.820274 8.468720 35 H 11.375089 12.405028 12.283337 11.103570 9.947076 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245891 9.402204 9.547361 8.565587 7.282997 43 H 7.731351 8.995325 9.398637 8.628824 7.304446 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066845 4.876002 3.505427 0.000000 35 H 13.494664 5.436336 6.991736 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691903 7.331808 7.063758 10.222207 38 H 4.581907 12.432671 9.311373 8.993263 11.677602 39 H 2.669250 14.558607 11.667719 11.168313 13.400018 40 H 2.672855 13.185794 11.440802 10.317012 11.195636 41 H 4.600288 10.766897 8.997374 7.879564 9.036724 42 H 10.871582 4.586750 3.835745 4.494685 6.126286 43 H 10.777099 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589282 2.240917 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547374 6.311429 4.962533 4.303520 0.000000 41 H 4.118563 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381348 10.315744 8.934418 43 H 3.403372 6.086118 7.641310 9.793919 9.193251 41 42 43 41 H 0.000000 42 H 6.583081 0.000000 43 H 6.829294 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159066669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709403704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000058 0.000035 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000000018 0.000000025 2 9 -0.000000481 -0.000000447 0.000000205 3 9 -0.000000740 0.000000140 -0.000000106 4 8 0.000000107 0.000000056 -0.000000073 5 1 0.000000270 -0.000000068 0.000000033 6 7 -0.000000281 0.000000556 -0.000000279 7 7 -0.000000560 0.000000533 -0.000000266 8 7 -0.000000295 0.000000495 -0.000000245 9 7 0.000000172 -0.000000062 -0.000000021 10 7 0.000000507 -0.000000478 0.000000249 11 6 -0.000000430 0.000000608 -0.000000273 12 6 0.000000012 0.000000533 -0.000000201 13 6 -0.000000172 0.000000438 -0.000000177 14 6 -0.000000051 0.000000279 -0.000000082 15 6 -0.000000348 -0.000000060 0.000000079 16 6 -0.000000305 -0.000000135 0.000000065 17 6 -0.000000560 -0.000000376 0.000000116 18 6 -0.000000823 -0.000000238 0.000000153 19 6 -0.000000842 -0.000000139 0.000000101 20 6 -0.000000649 0.000000064 0.000000033 21 6 -0.000000121 0.000000085 -0.000000087 22 6 0.000000140 0.000000047 0.000000008 23 6 0.000000651 -0.000000061 0.000000011 24 6 0.000000419 -0.000000154 0.000000149 25 6 0.000000443 -0.000000182 0.000000060 26 6 0.000000737 -0.000000220 0.000000049 27 6 0.000000716 -0.000000246 0.000000157 28 6 0.000000476 -0.000000335 0.000000164 29 6 0.000000211 -0.000000337 0.000000183 30 6 0.000000195 -0.000000278 0.000000127 31 6 0.000000533 -0.000000475 0.000000094 32 1 -0.000000703 0.000000592 -0.000000264 33 1 0.000000172 0.000000523 -0.000000220 34 1 -0.000000089 -0.000000169 0.000000081 35 1 -0.000001022 -0.000000436 0.000000212 36 1 -0.000000292 0.000000084 -0.000000044 37 1 0.000000900 -0.000000134 0.000000042 38 1 0.000000921 -0.000000158 0.000000060 39 1 0.000000961 -0.000000300 0.000000108 40 1 0.000000009 -0.000000397 0.000000168 41 1 -0.000000022 -0.000000241 0.000000113 42 1 -0.000000357 0.000000516 -0.000000247 43 1 0.000000030 0.000000598 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001022 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000020 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.46D-11 DEPred=-8.69D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.83019828D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88743 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92978 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 0.00000 -0.00005 -0.00005 -2.96713 D80 0.17262 -0.00000 0.00000 -0.00005 -0.00005 0.17257 D81 0.19369 -0.00000 0.00000 -0.00005 -0.00005 0.19364 D82 -2.94980 -0.00000 0.00000 -0.00005 -0.00005 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.962774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083848 7.408587 1.301455 3 9 0 3.023840 10.139019 4.855565 4 8 0 2.705924 5.902438 5.080488 5 1 0 1.753004 5.744104 5.047657 6 7 0 4.790329 6.209166 1.518910 7 7 0 4.790072 8.214296 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178042 15.967687 11 6 0 4.855794 7.563843 1.423997 12 6 0 4.670875 6.022915 2.818362 13 6 0 4.425365 7.483153 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313787 7.389147 3.191950 17 6 0 0.638647 8.094485 2.203739 18 6 0 0.638878 9.495158 2.177027 19 6 0 1.427181 10.145330 3.095521 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215240 6.443641 12.212624 27 6 0 0.857600 6.921032 13.464289 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622573 9.153158 12.534086 30 6 0 0.980686 8.665581 11.286988 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962244 8.086605 0.483649 33 1 0 4.574570 5.079714 3.334966 34 1 0 1.295446 6.306356 3.159611 35 1 0 -0.023168 10.010610 1.482531 36 1 0 2.585217 8.898027 6.640207 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460627 5.391819 12.104698 39 1 0 0.812963 6.251910 14.317337 40 1 0 0.390635 10.204677 12.668836 41 1 0 1.034878 9.330064 10.431273 42 1 0 4.729542 8.509730 5.044908 43 1 0 5.000984 6.799676 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825981 5.024291 5.449541 4.138075 4.679069 7 N 6.491398 5.100492 3.470615 3.998482 4.632646 8 N 5.317809 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586173 11.713422 11.598238 11 C 7.237124 4.943601 4.665109 4.555451 5.105847 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263129 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536469 16 C 5.097575 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060672 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861859 2.883500 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442439 4.359704 24 C 2.562703 8.665302 6.088162 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353100 6.278001 26 C 4.687197 11.030519 8.429304 7.306326 7.219092 27 C 6.065418 12.208955 9.442361 8.645343 8.545560 28 C 6.766601 12.375462 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105411 8.394263 8.303381 30 C 5.003751 10.120482 6.907149 7.009426 6.932586 31 C 8.190933 13.688705 10.543685 10.554300 10.444384 32 H 8.269704 5.156700 5.204178 5.567090 6.051174 33 H 5.038788 5.591036 5.505775 2.686180 3.366892 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094001 38 H 4.398594 11.097874 8.805082 7.151994 7.071874 39 H 6.757445 13.097915 10.465311 9.435297 9.331051 40 H 7.149426 11.715827 8.245319 9.025123 8.935050 41 H 4.950278 9.396659 5.974855 6.570534 6.508312 42 H 4.901824 6.196344 2.366401 3.300646 4.063062 43 H 3.913203 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125965 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632833 12.978980 17 C 4.610845 4.169327 4.327232 6.712182 13.826952 18 C 5.335298 4.362101 4.820892 6.961694 13.814755 19 C 5.412011 3.913243 4.400701 6.210329 12.999960 20 C 4.899347 3.272984 3.448522 5.075148 12.145061 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712326 4.831186 27 C 12.596237 11.653720 10.710037 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840684 10.125596 4.214259 3.511493 30 C 10.768598 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862066 4.024869 3.517127 5.827883 13.201354 35 H 6.133682 5.251470 5.824786 7.895458 14.509339 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698455 38 H 11.127168 10.485727 9.398097 4.066489 5.633198 39 H 13.402276 12.556036 11.561418 5.818869 3.484594 40 H 12.634962 11.193341 10.588995 4.856646 3.491354 41 H 10.162364 8.782738 8.145450 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081803 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643651 3.527633 2.561685 1.397339 17 C 4.321332 4.574716 4.660745 3.838275 2.404175 18 C 4.698874 5.359550 5.053453 4.369562 2.803364 19 C 4.605807 5.252873 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510356 1.473170 2.442461 22 C 6.767767 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018511 8.097813 7.286560 8.287244 27 C 12.703047 11.343873 9.339621 8.545739 9.479459 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654055 9.608268 7.394731 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404454 3.747407 2.778408 2.175329 35 H 5.458422 6.302396 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415876 9.845811 8.110187 7.328412 8.435420 39 H 13.575856 12.131049 10.206433 9.435259 10.422347 40 H 12.383781 11.525598 9.208671 8.423840 8.950407 41 H 9.942332 9.061684 6.785469 5.939902 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742094 6.165853 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740260 8.114281 7.460816 6.338332 25 C 7.918069 8.963326 9.218839 8.503290 7.447993 26 C 9.070625 10.160488 10.505101 9.842204 8.768885 27 C 10.293113 11.323644 11.579130 10.873448 9.851289 28 C 10.502774 11.427551 11.516998 10.733063 9.795337 29 C 9.532314 10.384464 10.362716 9.524616 8.637410 30 C 8.201822 9.107610 9.154039 8.336016 7.386553 31 C 11.862272 12.741434 12.770129 11.966725 11.077666 32 H 4.597019 4.653200 4.852118 4.853545 4.740926 33 H 3.998330 5.085275 6.027159 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368899 8.601695 9.281312 8.861145 7.728432 38 H 9.134985 10.296069 10.773639 10.186376 9.068255 39 H 11.194569 12.254172 12.567263 11.893912 10.855600 40 H 9.929289 10.678607 10.518702 9.629450 8.837174 41 H 7.500183 8.329224 8.265389 7.391334 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699940 7.282979 8.733575 34 H 3.892985 4.636604 6.310902 6.641689 8.012566 35 H 6.067217 7.165127 9.292807 9.036991 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697413 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256500 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852366 11.528233 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054409 10.332276 10.679862 9.820276 8.468724 35 H 11.375052 12.404990 12.283312 11.103561 9.947071 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402227 9.547363 8.565569 7.282978 43 H 7.731386 8.995354 9.398645 8.628811 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066837 4.876009 3.505432 0.000000 35 H 13.494639 5.436349 6.991742 4.274674 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885842 37 H 6.590164 10.691908 7.331818 7.063745 10.222185 38 H 4.581906 12.432697 9.311404 8.993233 11.677556 39 H 2.669250 14.558625 11.667743 11.168286 13.399970 40 H 2.672855 13.185773 11.440791 10.317022 11.195638 41 H 4.600288 10.766876 8.997359 7.879580 9.036736 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783031 4.400329 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381396 10.315778 8.934384 43 H 3.403370 6.086133 7.641367 9.793961 9.193223 41 42 43 41 H 0.000000 42 H 6.583040 0.000000 43 H 6.829258 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159212654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709550139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000048 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 0.000000020 -0.000000052 2 9 -0.000000494 -0.000000441 0.000000206 3 9 -0.000000713 0.000000200 -0.000000065 4 8 0.000000229 0.000000165 -0.000000039 5 1 0.000000155 -0.000000088 0.000000032 6 7 -0.000000168 0.000000550 -0.000000226 7 7 -0.000000508 0.000000558 -0.000000226 8 7 -0.000000200 0.000000549 -0.000000224 9 7 0.000000141 -0.000000057 0.000000034 10 7 0.000000522 -0.000000504 0.000000204 11 6 -0.000000568 0.000000546 -0.000000233 12 6 -0.000000118 0.000000528 -0.000000269 13 6 -0.000000164 0.000000496 -0.000000234 14 6 -0.000000144 0.000000081 -0.000000047 15 6 -0.000000387 0.000000060 -0.000000068 16 6 -0.000000290 -0.000000181 0.000000114 17 6 -0.000000526 -0.000000230 0.000000163 18 6 -0.000000829 -0.000000326 0.000000156 19 6 -0.000000907 -0.000000168 0.000000058 20 6 -0.000000650 -0.000000041 -0.000000007 21 6 -0.000000055 0.000000082 0.000000003 22 6 0.000000195 -0.000000008 -0.000000027 23 6 0.000000674 -0.000000138 0.000000049 24 6 0.000000424 -0.000000070 -0.000000020 25 6 0.000000450 -0.000000190 0.000000098 26 6 0.000000718 -0.000000214 0.000000140 27 6 0.000000759 -0.000000261 0.000000109 28 6 0.000000477 -0.000000337 0.000000183 29 6 0.000000191 -0.000000368 0.000000167 30 6 0.000000173 -0.000000217 0.000000119 31 6 0.000000511 -0.000000438 0.000000153 32 1 -0.000000697 0.000000592 -0.000000254 33 1 0.000000189 0.000000491 -0.000000243 34 1 -0.000000085 -0.000000162 0.000000069 35 1 -0.000000982 -0.000000430 0.000000211 36 1 -0.000000293 0.000000077 -0.000000029 37 1 0.000000896 -0.000000141 0.000000058 38 1 0.000000948 -0.000000169 0.000000054 39 1 0.000000970 -0.000000301 0.000000118 40 1 -0.000000003 -0.000000382 0.000000167 41 1 -0.000000034 -0.000000248 0.000000105 42 1 -0.000000368 0.000000536 -0.000000228 43 1 0.000000027 0.000000578 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000982 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000018 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.59D-11 DEPred=-5.96D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.32390976D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00005 0.00005 -2.96707 D80 0.17257 0.00000 0.00000 0.00005 0.00005 0.17262 D81 0.19364 0.00000 0.00000 0.00006 0.00006 0.19369 D82 -2.94985 0.00000 0.00000 0.00005 0.00005 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.063908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320776 7.767731 2 9 0 -0.083836 7.408616 1.301438 3 9 0 3.023855 10.139019 4.855569 4 8 0 2.705901 5.902440 5.080486 5 1 0 1.752979 5.744115 5.047656 6 7 0 4.790318 6.209150 1.518915 7 7 0 4.790080 8.214279 2.570613 8 7 0 4.681788 7.206328 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112508 9.178031 15.967693 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670859 6.022899 2.818366 13 6 0 4.425358 7.483139 4.851304 14 6 0 2.925394 7.294825 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389163 3.191942 17 6 0 0.638660 8.094508 2.203727 18 6 0 0.638905 9.495180 2.177015 19 6 0 1.427207 10.145345 3.095514 20 6 0 2.153040 9.479389 4.039606 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215305 6.443653 12.212637 27 6 0 0.857664 6.921040 13.464303 28 6 0 0.557677 8.280369 13.629496 29 6 0 0.622512 9.153144 12.534078 30 6 0 0.980627 8.665571 11.286980 31 6 0 0.188209 8.776313 14.918946 32 1 0 4.962254 8.086588 0.483655 33 1 0 4.574544 5.079698 3.334969 34 1 0 1.295438 6.306371 3.159602 35 1 0 -0.023131 10.010639 1.482513 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460745 5.391842 12.104717 39 1 0 0.813078 6.251926 14.317361 40 1 0 0.390526 10.204653 12.668821 41 1 0 1.034772 9.330047 10.431256 42 1 0 4.729543 8.509713 5.044914 43 1 0 5.000968 6.799657 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578996 0.966543 0.000000 6 N 6.825974 5.024281 5.449543 4.138073 4.679070 7 N 6.491392 5.100486 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746696 4.761308 4.199633 4.222800 10 N 9.350050 14.772633 11.586180 11.713420 11.598233 11 C 7.237118 4.943591 4.665112 4.555450 5.105849 12 C 5.580271 5.179615 4.879063 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536471 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147756 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629816 4.442438 4.359707 24 C 2.562702 8.665318 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084264 6.353098 6.278000 26 C 4.687196 11.030557 8.429296 7.306324 7.219099 27 C 6.065417 12.208991 9.442356 8.645341 8.545565 28 C 6.766599 12.375480 9.301527 9.129895 9.028250 29 C 6.313868 11.389228 8.105424 8.394262 8.303370 30 C 5.003749 10.120478 6.907162 7.009425 6.932575 31 C 8.190931 13.688722 10.543691 10.554299 10.444381 32 H 8.269699 5.156689 5.204180 5.567089 6.051176 33 H 5.038779 5.591030 5.505777 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298033 7.699152 5.220277 5.094005 38 H 4.398593 11.097926 8.805064 7.151990 7.071889 39 H 6.757445 13.097963 10.465301 9.435294 9.331061 40 H 7.149423 11.715811 8.245340 9.025122 8.935034 41 H 4.950276 9.396636 5.974879 6.570533 6.508293 42 H 4.901815 6.196342 2.366403 3.300646 4.063062 43 H 3.913189 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626495 3.383941 5.632841 12.978990 17 C 4.610836 4.169321 4.327228 6.712193 13.826967 18 C 5.335290 4.362096 4.820888 6.961706 13.814775 19 C 5.412006 3.913240 4.400699 6.210338 12.999977 20 C 4.899345 3.272983 3.448521 5.075153 12.145072 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765165 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388487 26 C 11.277916 10.434690 9.440912 3.712323 4.831186 27 C 12.596224 11.653705 10.710020 4.854140 3.507450 28 C 12.995052 11.841304 11.022349 5.056574 2.592703 29 C 12.139668 10.840698 10.125607 4.214263 3.511493 30 C 10.768605 9.523164 8.776197 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517124 5.827890 13.201361 35 H 6.133672 5.251463 5.824781 7.895472 14.509364 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127141 10.485693 9.398061 4.066481 5.633199 39 H 13.402257 12.556012 11.561392 5.818865 3.484594 40 H 12.634976 11.193367 10.589018 4.856653 3.491354 41 H 10.162379 8.782766 8.145477 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974037 7.624601 5.689294 4.788989 5.792471 25 C 10.328735 9.050327 7.007729 6.153478 7.062424 26 C 11.441267 10.018493 8.097790 7.286554 8.287253 27 C 12.703034 11.343857 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625549 8.829254 9.615493 29 C 11.995016 10.981011 8.733590 7.926253 8.588413 30 C 10.654065 9.608275 7.394745 6.553242 7.256778 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155678 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302389 6.125852 5.454144 3.887051 36 H 5.843324 5.217542 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415847 9.845780 8.110146 7.328400 8.435430 39 H 13.575836 12.131026 10.206404 9.435252 10.422359 40 H 12.383802 11.525614 9.208696 8.423850 8.950410 41 H 9.942353 9.061702 6.785500 5.939912 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509111 7.736569 8.338012 7.848763 6.698775 24 C 6.612701 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218856 8.503303 7.448000 26 C 9.070646 10.160517 10.505130 9.842223 8.768893 27 C 10.293134 11.323673 11.579159 10.873468 9.851298 28 C 10.502785 11.427567 11.517017 10.733079 9.795347 29 C 9.532314 10.384466 10.362723 9.524626 8.637420 30 C 8.201821 9.107609 9.154042 8.336023 7.386562 31 C 11.862282 12.741450 12.770149 11.966742 11.077677 32 H 4.597012 4.653190 4.852108 4.853539 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368913 8.601713 9.281330 8.861158 7.728440 38 H 9.135013 10.296108 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567300 11.893936 10.855610 40 H 9.929282 10.678599 10.518699 9.629456 8.837184 41 H 7.500170 8.329207 8.265378 7.391335 6.490456 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699930 7.282971 8.733568 34 H 3.892987 4.636609 6.310914 6.641698 8.012575 35 H 6.067221 7.165138 9.292828 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722705 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890110 7.081457 43 H 2.828946 3.538332 5.256485 5.446287 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852377 11.528244 33 H 9.589465 10.945736 11.504642 10.809030 9.434469 34 H 9.054430 10.332296 10.679871 9.820273 8.468719 35 H 11.375089 12.405028 12.283336 11.103569 9.947075 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245891 9.402204 9.547361 8.565587 7.282998 43 H 7.731351 8.995325 9.398637 8.628824 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066845 4.876003 3.505427 0.000000 35 H 13.494663 5.436336 6.991736 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691903 7.331808 7.063758 10.222207 38 H 4.581907 12.432671 9.311373 8.993263 11.677602 39 H 2.669250 14.558607 11.667719 11.168313 13.400017 40 H 2.672855 13.185794 11.440802 10.317011 11.195634 41 H 4.600288 10.766897 8.997374 7.879563 9.036723 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589282 2.240917 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547374 6.311429 4.962533 4.303520 0.000000 41 H 4.118563 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381347 10.315743 8.934419 43 H 3.403373 6.086118 7.641310 9.793919 9.193252 41 42 43 41 H 0.000000 42 H 6.583082 0.000000 43 H 6.829295 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158999536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709336582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000049 0.000029 -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2860. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2860. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000000017 0.000000045 2 9 -0.000000479 -0.000000446 0.000000208 3 9 -0.000000682 0.000000189 -0.000000050 4 8 0.000000127 0.000000086 -0.000000071 5 1 0.000000238 -0.000000086 0.000000031 6 7 -0.000000268 0.000000571 -0.000000282 7 7 -0.000000561 0.000000519 -0.000000256 8 7 -0.000000287 0.000000519 -0.000000252 9 7 0.000000174 -0.000000016 -0.000000022 10 7 0.000000516 -0.000000486 0.000000226 11 6 -0.000000441 0.000000591 -0.000000266 12 6 0.000000002 0.000000537 -0.000000201 13 6 -0.000000194 0.000000439 -0.000000189 14 6 -0.000000030 0.000000310 -0.000000115 15 6 -0.000000354 -0.000000130 0.000000070 16 6 -0.000000297 -0.000000134 0.000000075 17 6 -0.000000539 -0.000000334 0.000000139 18 6 -0.000000821 -0.000000236 0.000000161 19 6 -0.000000889 -0.000000155 0.000000046 20 6 -0.000000692 0.000000027 0.000000001 21 6 -0.000000106 0.000000079 -0.000000119 22 6 0.000000128 0.000000011 0.000000048 23 6 0.000000657 -0.000000092 0.000000001 24 6 0.000000421 -0.000000177 0.000000113 25 6 0.000000441 -0.000000203 0.000000091 26 6 0.000000734 -0.000000230 0.000000041 27 6 0.000000724 -0.000000300 0.000000130 28 6 0.000000480 -0.000000356 0.000000168 29 6 0.000000217 -0.000000299 0.000000160 30 6 0.000000210 -0.000000276 0.000000085 31 6 0.000000500 -0.000000432 0.000000196 32 1 -0.000000703 0.000000591 -0.000000261 33 1 0.000000174 0.000000512 -0.000000219 34 1 -0.000000091 -0.000000158 0.000000082 35 1 -0.000001009 -0.000000447 0.000000227 36 1 -0.000000294 0.000000098 -0.000000035 37 1 0.000000903 -0.000000118 0.000000035 38 1 0.000000914 -0.000000152 0.000000058 39 1 0.000000954 -0.000000303 0.000000119 40 1 0.000000009 -0.000000371 0.000000174 41 1 -0.000000017 -0.000000232 0.000000107 42 1 -0.000000356 0.000000515 -0.000000244 43 1 0.000000035 0.000000591 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001009 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000024 Search for a local minimum. Step number 155 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.09D-11 DEPred=-6.06D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.35438695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36735 0.63265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R33 2.63882 -0.00000 -0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00000 -0.00000 -0.00000 0.12737 D46 -3.00616 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26745 D50 -0.86609 -0.00000 -0.00000 -0.00000 -0.00000 -0.86609 D51 -3.05609 -0.00000 -0.00000 0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 -0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 -0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 -0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 -0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 -0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00003 0.00000 -0.00003 -2.96711 D80 0.17262 -0.00000 -0.00003 0.00000 -0.00003 0.17259 D81 0.19369 -0.00000 -0.00003 0.00000 -0.00003 0.19366 D82 -2.94980 -0.00000 -0.00003 0.00000 -0.00003 -2.94983 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11882 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 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 0.000023 0.000004 NO Predicted change in Energy=-1.071783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083844 7.408598 1.301449 3 9 0 3.023845 10.139019 4.855567 4 8 0 2.705916 5.902439 5.080487 5 1 0 1.752995 5.744108 5.047657 6 7 0 4.790325 6.209160 1.518912 7 7 0 4.790075 8.214290 2.570609 8 7 0 4.681791 7.206338 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178038 15.967689 11 6 0 4.855795 7.563838 1.423999 12 6 0 4.670869 6.022909 2.818364 13 6 0 4.425363 7.483148 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389153 3.191947 17 6 0 0.638651 8.094493 2.203735 18 6 0 0.638888 9.495166 2.177023 19 6 0 1.427190 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215264 6.443645 12.212628 27 6 0 0.857623 6.921035 13.464294 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622550 9.153153 12.534083 30 6 0 0.980664 8.665577 11.286985 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962247 8.086599 0.483651 33 1 0 4.574561 5.079708 3.334967 34 1 0 1.295443 6.306361 3.159607 35 1 0 -0.023154 10.010620 1.482524 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460670 5.391827 12.104705 39 1 0 0.813005 6.251916 14.317346 40 1 0 0.390595 10.204668 12.668830 41 1 0 1.034839 9.330058 10.431267 42 1 0 4.729542 8.509724 5.044911 43 1 0 5.000978 6.799669 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772622 11.586176 11.713421 11.598236 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407889 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524888 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030533 8.429301 7.306325 7.219094 27 C 6.065417 12.208968 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028252 29 C 6.313870 11.389229 8.105416 8.394263 8.303377 30 C 5.003751 10.120480 6.907154 7.009426 6.932582 31 C 8.190932 13.688712 10.543687 10.554300 10.444383 32 H 8.269702 5.156695 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417098 2.022427 35 H 8.148651 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298019 7.699152 5.220277 5.094003 38 H 4.398593 11.097893 8.805076 7.151993 7.071880 39 H 6.757445 13.097932 10.465307 9.435296 9.331055 40 H 7.149425 11.715821 8.245326 9.025123 8.935044 41 H 4.950277 9.396651 5.974864 6.570534 6.508305 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712186 13.826957 18 C 5.335295 4.362099 4.820891 6.961699 13.814762 19 C 5.412009 3.913242 4.400700 6.210332 12.999966 20 C 4.899346 3.272983 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277847 8.369643 2.435455 5.388488 26 C 11.277926 10.434701 9.440925 3.712325 4.831186 27 C 12.596233 11.653714 10.710031 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840689 10.125600 4.214260 3.511493 30 C 10.768601 9.523155 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127158 10.485715 9.398084 4.066486 5.633199 39 H 13.402269 12.556027 11.561409 5.818867 3.484594 40 H 12.634967 11.193350 10.589004 4.856648 3.491354 41 H 10.162369 8.782748 8.145460 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883236 24 C 8.974039 7.624606 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441277 10.018505 8.097805 7.286558 8.287247 27 C 12.703042 11.343867 9.339614 8.545737 9.479462 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995009 10.981007 8.733581 7.926249 8.588410 30 C 10.654059 9.608270 7.394736 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955483 6.557266 5.689066 6.847423 38 H 11.415865 9.845800 8.110172 7.328408 8.435424 39 H 13.575849 12.131041 10.206423 9.435256 10.422351 40 H 12.383789 11.525604 9.208680 8.423844 8.950408 41 H 9.942339 9.061691 6.785480 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736558 8.338001 7.848755 6.698771 24 C 6.612695 7.740265 8.114286 7.460820 6.338334 25 C 7.918073 8.963332 9.218845 8.503295 7.447996 26 C 9.070633 10.160498 10.505111 9.842211 8.768888 27 C 10.293121 11.323655 11.579141 10.873456 9.851292 28 C 10.502778 11.427557 11.517005 10.733069 9.795341 29 C 9.532314 10.384465 10.362719 9.524619 8.637414 30 C 8.201821 9.107609 9.154040 8.336018 7.386556 31 C 11.862276 12.741440 12.770136 11.966731 11.077670 32 H 4.597016 4.653196 4.852113 4.853542 4.740925 33 H 3.998328 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368904 8.601701 9.281319 8.861150 7.728435 38 H 9.134995 10.296083 10.773652 10.186383 9.068257 39 H 11.194578 12.254186 12.567276 11.893921 10.855604 40 H 9.929286 10.678604 10.518701 9.629452 8.837177 41 H 7.500178 8.329218 8.265385 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310906 6.641692 8.012569 35 H 6.067219 7.165131 9.292815 9.036998 10.083748 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188698 5.904563 4.627129 3.408401 41 H 4.473337 3.765978 4.049544 2.664149 2.147983 42 H 2.697412 3.880048 6.081434 5.890116 7.081461 43 H 2.828947 3.538337 5.256495 5.446296 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422081 13.663952 13.865459 12.852370 11.528237 33 H 9.589477 10.945747 11.504646 10.809028 9.434466 34 H 9.054417 10.332284 10.679866 9.820275 8.468722 35 H 11.375066 12.405004 12.283321 11.103564 9.947072 36 H 6.241204 7.311719 7.303597 6.217308 4.921500 37 H 2.892101 4.220927 5.258383 5.288547 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245909 9.402219 9.547362 8.565576 7.282985 43 H 7.731373 8.995344 9.398642 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494648 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590161 10.691906 7.331815 7.063750 10.222193 38 H 4.581907 12.432688 9.311393 8.993244 11.677573 39 H 2.669250 14.558619 11.667734 11.168296 13.399988 40 H 2.672855 13.185780 11.440795 10.317018 11.195637 41 H 4.600288 10.766883 8.997365 7.879574 9.036731 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240906 0.000000 39 H 8.311504 4.674708 2.460691 0.000000 40 H 6.547363 6.311437 4.962533 4.303520 0.000000 41 H 4.118549 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381378 10.315766 8.934397 43 H 3.403371 6.086128 7.641347 9.793946 9.193233 41 42 43 41 H 0.000000 42 H 6.583055 0.000000 43 H 6.829271 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159251274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709588587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000031 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2048 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 0.000000014 -0.000000011 2 9 -0.000000494 -0.000000453 0.000000196 3 9 -0.000000740 0.000000163 -0.000000094 4 8 0.000000160 0.000000103 -0.000000057 5 1 0.000000225 -0.000000066 0.000000033 6 7 -0.000000218 0.000000544 -0.000000242 7 7 -0.000000529 0.000000563 -0.000000238 8 7 -0.000000242 0.000000518 -0.000000242 9 7 0.000000143 -0.000000092 0.000000057 10 7 0.000000514 -0.000000491 0.000000227 11 6 -0.000000507 0.000000572 -0.000000252 12 6 -0.000000064 0.000000520 -0.000000234 13 6 -0.000000153 0.000000475 -0.000000206 14 6 -0.000000128 0.000000127 -0.000000047 15 6 -0.000000349 0.000000032 0.000000013 16 6 -0.000000306 -0.000000173 0.000000076 17 6 -0.000000554 -0.000000329 0.000000140 18 6 -0.000000847 -0.000000321 0.000000120 19 6 -0.000000838 -0.000000072 0.000000127 20 6 -0.000000621 0.000000001 0.000000033 21 6 -0.000000089 0.000000087 -0.000000013 22 6 0.000000182 0.000000007 -0.000000045 23 6 0.000000662 -0.000000058 0.000000032 24 6 0.000000421 -0.000000110 0.000000056 25 6 0.000000453 -0.000000190 0.000000062 26 6 0.000000733 -0.000000204 0.000000078 27 6 0.000000751 -0.000000284 0.000000118 28 6 0.000000486 -0.000000345 0.000000138 29 6 0.000000203 -0.000000345 0.000000137 30 6 0.000000180 -0.000000263 0.000000129 31 6 0.000000506 -0.000000435 0.000000177 32 1 -0.000000700 0.000000596 -0.000000263 33 1 0.000000181 0.000000511 -0.000000236 34 1 -0.000000087 -0.000000173 0.000000075 35 1 -0.000001015 -0.000000417 0.000000192 36 1 -0.000000292 0.000000079 -0.000000037 37 1 0.000000901 -0.000000124 0.000000041 38 1 0.000000937 -0.000000157 0.000000060 39 1 0.000000968 -0.000000299 0.000000121 40 1 -0.000000002 -0.000000389 0.000000172 41 1 -0.000000033 -0.000000247 0.000000117 42 1 -0.000000362 0.000000534 -0.000000237 43 1 0.000000023 0.000000590 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001015 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000012 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -4.41D-11 DEPred=-1.07D-11 R= 4.12D+00 Trust test= 4.12D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.81883388D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21987 D49 2.26745 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86609 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96711 0.00000 0.00000 0.00003 0.00003 -2.96708 D80 0.17259 0.00000 0.00000 0.00003 0.00003 0.17262 D81 0.19366 0.00000 0.00000 0.00003 0.00003 0.19369 D82 -2.94983 0.00000 0.00000 0.00003 0.00003 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.894133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190893 5.320776 7.767731 2 9 0 -0.083837 7.408614 1.301439 3 9 0 3.023854 10.139019 4.855568 4 8 0 2.705903 5.902440 5.080486 5 1 0 1.752981 5.744115 5.047656 6 7 0 4.790319 6.209151 1.518915 7 7 0 4.790079 8.214280 2.570613 8 7 0 4.681789 7.206329 3.464343 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112508 9.178032 15.967692 11 6 0 4.855797 7.563828 1.424003 12 6 0 4.670860 6.022900 2.818366 13 6 0 4.425359 7.483140 4.851303 14 6 0 2.925395 7.294825 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389162 3.191942 17 6 0 0.638658 8.094506 2.203728 18 6 0 0.638902 9.495178 2.177016 19 6 0 1.427205 10.145344 3.095514 20 6 0 2.153039 9.479388 4.039606 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215300 6.443652 12.212635 27 6 0 0.857660 6.921039 13.464302 28 6 0 0.557677 8.280369 13.629495 29 6 0 0.622517 9.153145 12.534079 30 6 0 0.980631 8.665571 11.286981 31 6 0 0.188209 8.776313 14.918945 32 1 0 4.962254 8.086589 0.483655 33 1 0 4.574546 5.079700 3.334969 34 1 0 1.295438 6.306370 3.159602 35 1 0 -0.023134 10.010637 1.482515 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578051 4.605302 10.009651 38 1 0 1.460737 5.391840 12.104716 39 1 0 0.813069 6.251925 14.317359 40 1 0 0.390534 10.204655 12.668822 41 1 0 1.034780 9.330048 10.431257 42 1 0 4.729543 8.509714 5.044914 43 1 0 5.000969 6.799658 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165640 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578995 0.966543 0.000000 6 N 6.825975 5.024282 5.449543 4.138074 4.679071 7 N 6.491392 5.100487 3.470619 3.998482 4.632648 8 N 5.317802 5.237391 3.644849 2.866386 3.636326 9 N 2.607649 7.746695 4.761307 4.199633 4.222800 10 N 9.350050 14.772632 11.586180 11.713420 11.598234 11 C 7.237118 4.943592 4.665112 4.555450 5.105849 12 C 5.580271 5.179616 4.879063 2.998792 3.682591 13 C 4.263121 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518481 17 C 6.407896 1.344088 4.111137 4.165860 3.854087 18 C 7.147755 2.375444 3.643785 5.060671 4.853064 19 C 6.759384 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524899 6.629816 4.442438 4.359707 24 C 2.562702 8.665317 6.088161 4.896624 4.846888 25 C 3.993159 9.902553 7.084264 6.353098 6.278000 26 C 4.687196 11.030554 8.429297 7.306324 7.219098 27 C 6.065417 12.208988 9.442356 8.645341 8.545565 28 C 6.766599 12.375478 9.301527 9.129895 9.028250 29 C 6.313868 11.389228 8.105424 8.394262 8.303371 30 C 5.003749 10.120478 6.907161 7.009425 6.932576 31 C 8.190931 13.688721 10.543690 10.554299 10.444381 32 H 8.269699 5.156691 5.204180 5.567089 6.051176 33 H 5.038779 5.591031 5.505777 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148659 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298031 7.699152 5.220277 5.094005 38 H 4.398593 11.097922 8.805066 7.151990 7.071888 39 H 6.757445 13.097959 10.465302 9.435294 9.331060 40 H 7.149424 11.715813 8.245339 9.025122 8.935035 41 H 4.950276 9.396637 5.974877 6.570533 6.508294 42 H 4.901816 6.196342 2.366402 3.300646 4.063062 43 H 3.913189 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217152 3.140808 2.837847 4.670263 12.080829 16 C 4.034565 3.626496 3.383941 5.632840 12.978989 17 C 4.610837 4.169322 4.327229 6.712192 13.826966 18 C 5.335291 4.362097 4.820889 6.961705 13.814773 19 C 5.412007 3.913240 4.400699 6.210337 12.999976 20 C 4.899345 3.272984 3.448521 5.075153 12.145072 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957143 6.838776 2.308628 7.765166 24 C 8.852583 7.979641 7.010175 1.343711 6.858037 25 C 10.272612 9.277845 8.369640 2.435455 5.388487 26 C 11.277917 10.434691 9.440913 3.712323 4.831186 27 C 12.596225 11.653706 10.710021 4.854140 3.507450 28 C 12.995052 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840697 10.125606 4.214263 3.511493 30 C 10.768605 9.523163 8.776196 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862059 4.024866 3.517124 5.827889 13.201361 35 H 6.133674 5.251464 5.824781 7.895471 14.509362 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127143 10.485696 9.398063 4.066481 5.633199 39 H 13.402258 12.556014 11.561394 5.818865 3.484594 40 H 12.634975 11.193365 10.589016 4.856652 3.491354 41 H 10.162378 8.782764 8.145475 2.467481 5.656102 42 H 4.210577 2.492611 2.049219 4.764982 11.966587 43 H 4.011318 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643647 3.527631 2.561685 1.397339 17 C 4.321325 4.574711 4.660743 3.838275 2.404175 18 C 4.698866 5.359545 5.053451 4.369562 2.803364 19 C 4.605803 5.252870 4.377105 3.836530 2.391771 20 C 4.220860 4.447264 3.131661 2.582916 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640916 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974037 7.624601 5.689295 4.788989 5.792470 25 C 10.328735 9.050327 7.007729 6.153477 7.062423 26 C 11.441268 10.018494 8.097791 7.286554 8.287253 27 C 12.703035 11.343858 9.339603 8.545735 9.479468 28 C 12.959989 11.785370 9.625549 8.829254 9.615493 29 C 11.995015 10.981011 8.733588 7.926252 8.588412 30 C 10.654065 9.608274 7.394744 6.553241 7.256778 31 C 14.330736 13.194676 10.999234 10.223309 10.967831 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996807 34 H 4.155679 3.404449 3.747405 2.778408 2.175329 35 H 5.458412 6.302390 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415849 9.845782 8.110149 7.328401 8.435429 39 H 13.575838 12.131028 10.206406 9.435252 10.422358 40 H 12.383800 11.525612 9.208694 8.423849 8.950410 41 H 9.942351 9.061701 6.785498 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005127 22 C 4.542740 5.742102 6.165861 5.524383 4.314036 23 C 6.509110 7.736567 8.338011 7.848762 6.698774 24 C 6.612701 7.740274 8.114295 7.460827 6.338338 25 C 7.918080 8.963341 9.218855 8.503302 7.448000 26 C 9.070645 10.160515 10.505128 9.842222 8.768892 27 C 10.293132 11.323671 11.579157 10.873467 9.851297 28 C 10.502784 11.427566 11.517016 10.733078 9.795346 29 C 9.532314 10.384466 10.362722 9.524625 8.637419 30 C 8.201821 9.107609 9.154042 8.336023 7.386561 31 C 11.862281 12.741449 12.770147 11.966740 11.077676 32 H 4.597013 4.653192 4.852109 4.853540 4.740925 33 H 3.998326 5.085270 6.027155 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368912 8.601711 9.281329 8.861157 7.728439 38 H 9.135011 10.296105 10.773673 10.186394 9.068260 39 H 11.194593 12.254206 12.567297 11.893934 10.855609 40 H 9.929282 10.678599 10.518700 9.629456 8.837183 41 H 7.500171 8.329209 8.265379 7.391335 6.490456 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021944 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104803 4.159749 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726912 9.826873 9.942855 11.273784 33 H 4.648789 5.306274 6.699931 7.282971 8.733568 34 H 3.892987 4.636609 6.310913 6.641698 8.012574 35 H 6.067221 7.165137 9.292826 9.037009 10.083760 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188701 5.904560 4.627129 3.408401 41 H 4.473345 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081428 5.890111 7.081457 43 H 2.828947 3.538332 5.256485 5.446288 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422073 13.663946 13.865460 12.852377 11.528243 33 H 9.589466 10.945737 11.504642 10.809030 9.434468 34 H 9.054429 10.332294 10.679870 9.820273 8.468720 35 H 11.375087 12.405025 12.283335 11.103568 9.947075 36 H 6.241200 7.311717 7.303599 6.217314 4.921506 37 H 2.892103 4.220926 5.258380 5.288541 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245893 9.402206 9.547361 8.565586 7.282996 43 H 7.731353 8.995327 9.398637 8.628823 7.304445 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066844 4.876004 3.505428 0.000000 35 H 13.494662 5.436338 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527120 5.885844 37 H 6.590157 10.691903 7.331808 7.063757 10.222206 38 H 4.581907 12.432673 9.311375 8.993261 11.677599 39 H 2.669250 14.558609 11.667720 11.168311 13.400014 40 H 2.672855 13.185793 11.440801 10.317012 11.195635 41 H 4.600288 10.766896 8.997373 7.879565 9.036724 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589284 2.240915 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547373 6.311430 4.962533 4.303520 0.000000 41 H 4.118561 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381351 10.315746 8.934417 43 H 3.403372 6.086118 7.641313 9.793922 9.193249 41 42 43 41 H 0.000000 42 H 6.583078 0.000000 43 H 6.829292 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158960890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709297984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000000022 0.000000026 2 9 -0.000000469 -0.000000430 0.000000227 3 9 -0.000000673 0.000000205 -0.000000041 4 8 0.000000171 0.000000110 -0.000000061 5 1 0.000000198 -0.000000095 0.000000031 6 7 -0.000000249 0.000000573 -0.000000278 7 7 -0.000000549 0.000000519 -0.000000255 8 7 -0.000000270 0.000000530 -0.000000232 9 7 0.000000171 0.000000001 -0.000000032 10 7 0.000000520 -0.000000495 0.000000209 11 6 -0.000000468 0.000000580 -0.000000260 12 6 -0.000000019 0.000000543 -0.000000222 13 6 -0.000000198 0.000000442 -0.000000207 14 6 -0.000000032 0.000000282 -0.000000121 15 6 -0.000000376 -0.000000117 0.000000033 16 6 -0.000000301 -0.000000129 0.000000078 17 6 -0.000000523 -0.000000276 0.000000145 18 6 -0.000000806 -0.000000242 0.000000192 19 6 -0.000000934 -0.000000230 -0.000000004 20 6 -0.000000705 0.000000028 -0.000000020 21 6 -0.000000091 0.000000080 -0.000000113 22 6 0.000000131 0.000000003 0.000000064 23 6 0.000000661 -0.000000124 0.000000009 24 6 0.000000425 -0.000000163 0.000000076 25 6 0.000000441 -0.000000203 0.000000103 26 6 0.000000728 -0.000000228 0.000000073 27 6 0.000000734 -0.000000300 0.000000127 28 6 0.000000479 -0.000000361 0.000000175 29 6 0.000000207 -0.000000302 0.000000164 30 6 0.000000204 -0.000000257 0.000000083 31 6 0.000000497 -0.000000422 0.000000210 32 1 -0.000000702 0.000000589 -0.000000255 33 1 0.000000177 0.000000501 -0.000000220 34 1 -0.000000089 -0.000000155 0.000000080 35 1 -0.000000985 -0.000000457 0.000000243 36 1 -0.000000295 0.000000106 -0.000000033 37 1 0.000000899 -0.000000131 0.000000045 38 1 0.000000921 -0.000000159 0.000000058 39 1 0.000000955 -0.000000302 0.000000121 40 1 0.000000006 -0.000000367 0.000000175 41 1 -0.000000019 -0.000000231 0.000000101 42 1 -0.000000358 0.000000523 -0.000000237 43 1 0.000000038 0.000000584 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000023 Search for a local minimum. Step number 157 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 8.64D-12 DEPred=-1.89D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.55545810D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88743 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00007 -0.00007 -2.96714 D80 0.17262 -0.00000 0.00000 -0.00007 -0.00007 0.17255 D81 0.19369 -0.00000 0.00000 -0.00007 -0.00007 0.19362 D82 -2.94980 -0.00000 0.00000 -0.00007 -0.00007 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.012324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083853 7.408576 1.301461 3 9 0 3.023835 10.139020 4.855564 4 8 0 2.705933 5.902438 5.080489 5 1 0 1.753014 5.744100 5.047658 6 7 0 4.790332 6.209172 1.518908 7 7 0 4.790069 8.214302 2.570605 8 7 0 4.681795 7.206350 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112507 9.178046 15.967685 11 6 0 4.855793 7.563850 1.423995 12 6 0 4.670881 6.022921 2.818360 13 6 0 4.425368 7.483158 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069767 8.089610 4.135561 16 6 0 1.313787 7.389141 3.191954 17 6 0 0.638642 8.094477 2.203744 18 6 0 0.638868 9.495149 2.177032 19 6 0 1.427171 10.145325 3.095524 20 6 0 2.153020 9.479378 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215216 6.443637 12.212619 27 6 0 0.857575 6.921029 13.464284 28 6 0 0.557675 8.280375 13.629491 29 6 0 0.622595 9.153163 12.534088 30 6 0 0.980708 8.665585 11.286991 31 6 0 0.188208 8.776324 14.918939 32 1 0 4.962239 8.086612 0.483646 33 1 0 4.574580 5.079719 3.334964 34 1 0 1.295450 6.306350 3.159614 35 1 0 -0.023182 10.010599 1.482538 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578062 4.605296 10.009649 38 1 0 1.460582 5.391811 12.104690 39 1 0 0.812920 6.251904 14.317329 40 1 0 0.390676 10.204686 12.668841 41 1 0 1.034918 9.330071 10.431279 42 1 0 4.729542 8.509736 5.044906 43 1 0 5.000990 6.799684 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165621 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787430 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024294 5.449540 4.138075 4.679068 7 N 6.491400 5.100494 3.470614 3.998482 4.632645 8 N 5.317813 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746680 4.761307 4.199634 4.222802 10 N 9.350054 14.772609 11.586171 11.713423 11.598239 11 C 7.237127 4.943604 4.665108 4.555451 5.105846 12 C 5.580283 5.179625 4.879060 2.998793 3.682588 13 C 4.263133 5.739336 3.002985 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407880 1.344088 4.111137 4.165860 3.854081 18 C 7.147739 2.375444 3.643785 5.060672 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669618 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524873 6.629816 4.442439 4.359703 24 C 2.562703 8.665295 6.088162 4.896626 4.846888 25 C 3.993160 9.902529 7.084262 6.353100 6.278002 26 C 4.687197 11.030505 8.429307 7.306327 7.219089 27 C 6.065418 12.208941 9.442362 8.645344 8.545558 28 C 6.766602 12.375455 9.301521 9.129898 9.028255 29 C 6.313871 11.389230 8.105406 8.394264 8.303385 30 C 5.003752 10.120483 6.907144 7.009427 6.932591 31 C 8.190934 13.688698 10.543683 10.554301 10.444386 32 H 8.269706 5.156704 5.204176 5.567090 6.051172 33 H 5.038793 5.591038 5.505775 2.686180 3.366892 34 H 4.796661 2.563223 4.533533 2.417099 2.022423 35 H 8.148640 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151798 2.217522 3.379474 3.629880 37 H 2.431806 9.298003 7.699152 5.220277 5.094000 38 H 4.398594 11.097855 8.805089 7.151996 7.071869 39 H 6.757446 13.097897 10.465315 9.435298 9.331047 40 H 7.149427 11.715832 8.245310 9.025123 8.935056 41 H 4.950279 9.396668 5.974846 6.570534 6.508320 42 H 4.901828 6.196345 2.366401 3.300646 4.063061 43 H 3.913210 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544106 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080819 16 C 4.034573 3.626500 3.383945 5.632829 12.978975 17 C 4.610847 4.169328 4.327233 6.712178 13.826945 18 C 5.335300 4.362103 4.820893 6.961690 13.814747 19 C 5.412012 3.913244 4.400702 6.210325 12.999953 20 C 4.899347 3.272984 3.448522 5.075146 12.145057 21 C 5.695334 4.538403 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858038 25 C 10.272619 9.277849 8.369647 2.435455 5.388488 26 C 11.277938 10.434715 9.440941 3.712328 4.831186 27 C 12.596243 11.653725 10.710044 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056574 2.592704 29 C 12.139659 10.840678 10.125591 4.214257 3.511493 30 C 10.768596 9.523145 8.776181 2.830227 4.833904 31 C 14.398981 13.189934 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862068 4.024871 3.517128 5.827880 13.201351 35 H 6.133685 5.251472 5.824787 7.895452 14.509329 36 H 6.190329 4.678730 4.164561 2.552755 9.713803 37 H 9.218665 8.870247 7.696737 3.344740 7.698458 38 H 11.127179 10.485739 9.398111 4.066493 5.633198 39 H 13.402284 12.556044 11.561428 5.818870 3.484595 40 H 12.634956 11.193331 10.588987 4.856644 3.491354 41 H 10.162357 8.782728 8.145441 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966586 43 H 4.011318 3.242777 2.081803 4.627146 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535532 1.567352 0.000000 16 C 3.962576 3.643653 3.527634 2.561685 1.397339 17 C 4.321335 4.574718 4.660745 3.838275 2.404175 18 C 4.698876 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252874 4.377107 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218523 5.641430 4.738769 5.883231 24 C 8.974043 7.624611 5.689305 4.788991 5.792462 25 C 10.328740 9.050336 7.007738 6.153478 7.062414 26 C 11.441289 10.018519 8.097823 7.286562 8.287240 27 C 12.703052 11.343879 9.339629 8.545741 9.479455 28 C 12.959990 11.785377 9.625553 8.829253 9.615483 29 C 11.995001 10.981002 8.733572 7.926245 8.588406 30 C 10.654051 9.608265 7.394726 6.553234 7.256773 31 C 14.330735 13.194681 10.999237 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155686 3.404456 3.747407 2.778408 2.175329 35 H 5.458425 6.302398 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557273 5.689066 6.847417 38 H 11.415887 9.845824 8.110203 7.328417 8.435417 39 H 13.575864 12.131058 10.206445 9.435261 10.422343 40 H 12.383774 11.525593 9.208661 8.423837 8.950406 41 H 9.942323 9.061678 6.785457 5.939898 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509093 7.736546 8.337989 7.848746 6.698765 24 C 6.612686 7.740255 8.114275 7.460812 6.338329 25 C 7.918065 8.963320 9.218832 8.503285 7.447990 26 C 9.070617 10.160476 10.505089 9.842197 8.768882 27 C 10.293106 11.323633 11.579118 10.873441 9.851285 28 C 10.502770 11.427545 11.516990 10.733057 9.795333 29 C 9.532313 10.384463 10.362713 9.524612 8.637406 30 C 8.201822 9.107609 9.154037 8.336012 7.386550 31 C 11.862267 12.741428 12.770122 11.966718 11.077662 32 H 4.597020 4.653202 4.852120 4.853546 4.740926 33 H 3.998332 5.085276 6.027160 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368894 8.601688 9.281305 8.861140 7.728429 38 H 9.134974 10.296054 10.773625 10.186368 9.068253 39 H 11.194559 12.254158 12.567249 11.893904 10.855597 40 H 9.929290 10.678610 10.518702 9.629447 8.837170 41 H 7.500187 8.329229 8.265392 7.391333 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544524 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742947 6.616581 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273788 33 H 4.648790 5.306281 6.699945 7.282982 8.733579 34 H 3.892985 4.636601 6.310897 6.641685 8.012562 35 H 6.067215 7.165122 9.292799 9.036984 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199345 4.841628 2.722698 2.742882 2.165585 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954307 6.188694 5.904567 4.627129 3.408401 41 H 4.473327 3.765973 4.049548 2.664149 2.147983 42 H 2.697413 3.880051 6.081442 5.890122 7.081466 43 H 2.828949 3.538343 5.256507 5.446306 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422091 13.663960 13.865459 12.852361 11.528229 33 H 9.589492 10.945761 11.504651 10.809025 9.434463 34 H 9.054401 10.332269 10.679859 9.820277 8.468725 35 H 11.375038 12.404976 12.283303 11.103557 9.947068 36 H 6.241210 7.311723 7.303595 6.217300 4.921492 37 H 2.892098 4.220927 5.258388 5.288554 4.298183 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245930 9.402236 9.547364 8.565562 7.282971 43 H 7.731399 8.995366 9.398648 8.628806 7.304426 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066834 4.876011 3.505434 0.000000 35 H 13.494629 5.436353 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527121 5.885842 37 H 6.590167 10.691910 7.331822 7.063740 10.222177 38 H 4.581906 12.432708 9.311417 8.993222 11.677538 39 H 2.669250 14.558632 11.667752 11.168276 13.399952 40 H 2.672855 13.185765 11.440787 10.317026 11.195638 41 H 4.600288 10.766868 8.997354 7.879586 9.036740 42 H 10.871583 4.586750 3.835744 4.494689 6.126291 43 H 10.777108 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589304 2.240894 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547350 6.311446 4.962533 4.303520 0.000000 41 H 4.118533 4.774544 4.300161 4.962436 2.487304 42 H 2.700718 7.058693 8.381414 10.315791 8.934371 43 H 3.403369 6.086140 7.641390 9.793978 9.193212 41 42 43 41 H 0.000000 42 H 6.583024 0.000000 43 H 6.829244 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159387471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709725107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000063 -0.000038 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2289 372. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 0.000000049 -0.000000088 2 9 -0.000000506 -0.000000454 0.000000190 3 9 -0.000000751 0.000000174 -0.000000098 4 8 0.000000212 0.000000155 -0.000000039 5 1 0.000000180 -0.000000066 0.000000034 6 7 -0.000000152 0.000000530 -0.000000200 7 7 -0.000000499 0.000000587 -0.000000213 8 7 -0.000000181 0.000000542 -0.000000243 9 7 0.000000126 -0.000000117 0.000000084 10 7 0.000000520 -0.000000501 0.000000213 11 6 -0.000000588 0.000000546 -0.000000225 12 6 -0.000000145 0.000000506 -0.000000267 13 6 -0.000000134 0.000000521 -0.000000233 14 6 -0.000000205 -0.000000024 -0.000000001 15 6 -0.000000364 0.000000150 -0.000000069 16 6 -0.000000303 -0.000000210 0.000000096 17 6 -0.000000547 -0.000000279 0.000000161 18 6 -0.000000857 -0.000000382 0.000000101 19 6 -0.000000832 -0.000000063 0.000000159 20 6 -0.000000604 -0.000000046 0.000000024 21 6 -0.000000058 0.000000091 0.000000071 22 6 0.000000228 -0.000000002 -0.000000099 23 6 0.000000674 -0.000000090 0.000000071 24 6 0.000000422 -0.000000037 -0.000000030 25 6 0.000000458 -0.000000183 0.000000074 26 6 0.000000716 -0.000000191 0.000000150 27 6 0.000000761 -0.000000236 0.000000104 28 6 0.000000486 -0.000000335 0.000000142 29 6 0.000000193 -0.000000402 0.000000164 30 6 0.000000157 -0.000000219 0.000000158 31 6 0.000000518 -0.000000450 0.000000120 32 1 -0.000000697 0.000000598 -0.000000261 33 1 0.000000192 0.000000501 -0.000000255 34 1 -0.000000083 -0.000000172 0.000000069 35 1 -0.000001008 -0.000000400 0.000000177 36 1 -0.000000292 0.000000057 -0.000000032 37 1 0.000000895 -0.000000141 0.000000060 38 1 0.000000956 -0.000000173 0.000000052 39 1 0.000000974 -0.000000297 0.000000114 40 1 -0.000000004 -0.000000402 0.000000165 41 1 -0.000000040 -0.000000256 0.000000115 42 1 -0.000000370 0.000000542 -0.000000229 43 1 0.000000017 0.000000582 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000031 Search for a local minimum. Step number 158 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 5.82D-11 DEPred=-1.01D-11 R=-5.75D+00 Trust test=-5.75D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.58343207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42830 0.57170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 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-0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.216695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083844 7.408598 1.301449 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705916 5.902439 5.080487 5 1 0 1.752995 5.744108 5.047657 6 7 0 4.790325 6.209160 1.518912 7 7 0 4.790075 8.214290 2.570609 8 7 0 4.681791 7.206338 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178038 15.967689 11 6 0 4.855795 7.563837 1.423999 12 6 0 4.670869 6.022909 2.818364 13 6 0 4.425363 7.483148 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389153 3.191947 17 6 0 0.638651 8.094494 2.203735 18 6 0 0.638888 9.495166 2.177023 19 6 0 1.427190 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215264 6.443645 12.212628 27 6 0 0.857623 6.921035 13.464294 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622550 9.153153 12.534083 30 6 0 0.980664 8.665577 11.286985 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962247 8.086599 0.483651 33 1 0 4.574561 5.079708 3.334967 34 1 0 1.295443 6.306361 3.159607 35 1 0 -0.023154 10.010621 1.482524 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460670 5.391827 12.104705 39 1 0 0.813005 6.251916 14.317346 40 1 0 0.390595 10.204668 12.668830 41 1 0 1.034839 9.330058 10.431267 42 1 0 4.729542 8.509724 5.044911 43 1 0 5.000978 6.799669 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772622 11.586176 11.713421 11.598236 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407889 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524888 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030533 8.429301 7.306325 7.219094 27 C 6.065417 12.208968 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028252 29 C 6.313870 11.389229 8.105416 8.394263 8.303377 30 C 5.003751 10.120480 6.907154 7.009426 6.932582 31 C 8.190932 13.688712 10.543687 10.554300 10.444383 32 H 8.269702 5.156695 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417098 2.022427 35 H 8.148651 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298019 7.699152 5.220277 5.094003 38 H 4.398593 11.097893 8.805076 7.151993 7.071880 39 H 6.757445 13.097933 10.465307 9.435296 9.331055 40 H 7.149425 11.715821 8.245326 9.025123 8.935044 41 H 4.950277 9.396651 5.974864 6.570534 6.508305 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978983 17 C 4.610841 4.169324 4.327231 6.712186 13.826957 18 C 5.335295 4.362099 4.820891 6.961699 13.814762 19 C 5.412009 3.913242 4.400700 6.210332 12.999966 20 C 4.899346 3.272983 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277926 10.434701 9.440925 3.712325 4.831186 27 C 12.596233 11.653714 10.710031 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840689 10.125600 4.214260 3.511493 30 C 10.768601 9.523155 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827886 13.201356 35 H 6.133678 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127158 10.485714 9.398084 4.066486 5.633199 39 H 13.402269 12.556027 11.561409 5.818867 3.484594 40 H 12.634967 11.193350 10.589004 4.856648 3.491354 41 H 10.162369 8.782748 8.145460 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883237 24 C 8.974039 7.624606 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441277 10.018505 8.097805 7.286558 8.287247 27 C 12.703042 11.343867 9.339614 8.545737 9.479462 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995009 10.981007 8.733581 7.926249 8.588410 30 C 10.654059 9.608270 7.394736 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955483 6.557266 5.689066 6.847423 38 H 11.415865 9.845800 8.110172 7.328408 8.435424 39 H 13.575849 12.131041 10.206423 9.435256 10.422351 40 H 12.383789 11.525604 9.208680 8.423844 8.950408 41 H 9.942339 9.061691 6.785481 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736558 8.338001 7.848755 6.698771 24 C 6.612695 7.740265 8.114286 7.460820 6.338334 25 C 7.918073 8.963332 9.218845 8.503295 7.447996 26 C 9.070633 10.160499 10.505112 9.842211 8.768888 27 C 10.293121 11.323655 11.579141 10.873456 9.851292 28 C 10.502778 11.427557 11.517005 10.733069 9.795341 29 C 9.532314 10.384465 10.362719 9.524619 8.637414 30 C 8.201821 9.107609 9.154040 8.336018 7.386556 31 C 11.862276 12.741440 12.770136 11.966731 11.077670 32 H 4.597016 4.653196 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368904 8.601701 9.281319 8.861150 7.728435 38 H 9.134995 10.296083 10.773653 10.186383 9.068257 39 H 11.194578 12.254186 12.567276 11.893921 10.855604 40 H 9.929286 10.678604 10.518701 9.629452 8.837177 41 H 7.500178 8.329218 8.265385 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310907 6.641692 8.012569 35 H 6.067219 7.165131 9.292815 9.036998 10.083748 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188698 5.904563 4.627129 3.408401 41 H 4.473337 3.765978 4.049544 2.664149 2.147983 42 H 2.697412 3.880048 6.081434 5.890116 7.081461 43 H 2.828947 3.538337 5.256495 5.446296 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422081 13.663952 13.865459 12.852370 11.528237 33 H 9.589477 10.945747 11.504646 10.809028 9.434466 34 H 9.054417 10.332284 10.679865 9.820275 8.468722 35 H 11.375066 12.405004 12.283321 11.103564 9.947072 36 H 6.241204 7.311719 7.303597 6.217308 4.921500 37 H 2.892101 4.220927 5.258383 5.288547 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245909 9.402219 9.547362 8.565576 7.282985 43 H 7.731373 8.995344 9.398642 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494648 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590161 10.691906 7.331815 7.063750 10.222193 38 H 4.581907 12.432688 9.311393 8.993244 11.677573 39 H 2.669250 14.558619 11.667734 11.168296 13.399988 40 H 2.672855 13.185780 11.440795 10.317018 11.195637 41 H 4.600288 10.766883 8.997365 7.879574 9.036731 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240906 0.000000 39 H 8.311503 4.674708 2.460691 0.000000 40 H 6.547363 6.311437 4.962533 4.303520 0.000000 41 H 4.118549 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381378 10.315765 8.934397 43 H 3.403371 6.086128 7.641346 9.793946 9.193233 41 42 43 41 H 0.000000 42 H 6.583055 0.000000 43 H 6.829271 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159283695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709621008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2087 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3306 2643. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 0.000000005 0.000000002 2 9 -0.000000489 -0.000000448 0.000000203 3 9 -0.000000720 0.000000177 -0.000000078 4 8 0.000000174 0.000000109 -0.000000057 5 1 0.000000209 -0.000000071 0.000000033 6 7 -0.000000217 0.000000557 -0.000000239 7 7 -0.000000533 0.000000568 -0.000000246 8 7 -0.000000242 0.000000521 -0.000000230 9 7 0.000000143 -0.000000087 0.000000063 10 7 0.000000517 -0.000000490 0.000000224 11 6 -0.000000507 0.000000557 -0.000000253 12 6 -0.000000062 0.000000517 -0.000000252 13 6 -0.000000168 0.000000476 -0.000000209 14 6 -0.000000105 0.000000133 -0.000000077 15 6 -0.000000340 -0.000000004 0.000000037 16 6 -0.000000314 -0.000000183 0.000000067 17 6 -0.000000554 -0.000000313 0.000000130 18 6 -0.000000839 -0.000000304 0.000000135 19 6 -0.000000865 -0.000000094 0.000000096 20 6 -0.000000637 0.000000020 0.000000017 21 6 -0.000000088 0.000000091 -0.000000028 22 6 0.000000168 -0.000000004 -0.000000007 23 6 0.000000661 -0.000000061 0.000000035 24 6 0.000000422 -0.000000118 0.000000045 25 6 0.000000452 -0.000000198 0.000000067 26 6 0.000000733 -0.000000204 0.000000042 27 6 0.000000755 -0.000000343 0.000000107 28 6 0.000000489 -0.000000350 0.000000129 29 6 0.000000214 -0.000000306 0.000000100 30 6 0.000000198 -0.000000286 0.000000106 31 6 0.000000483 -0.000000407 0.000000253 32 1 -0.000000700 0.000000595 -0.000000259 33 1 0.000000181 0.000000507 -0.000000232 34 1 -0.000000086 -0.000000172 0.000000077 35 1 -0.000001010 -0.000000424 0.000000204 36 1 -0.000000293 0.000000094 -0.000000036 37 1 0.000000904 -0.000000111 0.000000030 38 1 0.000000927 -0.000000151 0.000000064 39 1 0.000000958 -0.000000304 0.000000135 40 1 -0.000000001 -0.000000372 0.000000182 41 1 -0.000000028 -0.000000243 0.000000120 42 1 -0.000000362 0.000000537 -0.000000236 43 1 0.000000028 0.000000583 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001010 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000012 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -4.87D-11 DEPred=-1.22D-11 R= 4.00D+00 Trust test= 4.00D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.14255533D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 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1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 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2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00002 -0.00002 -2.96712 D80 0.17259 -0.00000 0.00000 -0.00002 -0.00002 0.17257 D81 0.19366 -0.00000 0.00000 -0.00002 -0.00002 0.19364 D82 -2.94983 -0.00000 0.00000 -0.00002 -0.00002 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.126227D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083847 7.408587 1.301453 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178041 15.967688 11 6 0 4.855794 7.563843 1.423997 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483153 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191950 17 6 0 0.638647 8.094485 2.203738 18 6 0 0.638879 9.495157 2.177026 19 6 0 1.427181 10.145330 3.095520 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215240 6.443641 12.212624 27 6 0 0.857600 6.921031 13.464289 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622573 9.153158 12.534086 30 6 0 0.980686 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962243 8.086604 0.483649 33 1 0 4.574571 5.079714 3.334966 34 1 0 1.295447 6.306356 3.159610 35 1 0 -0.023167 10.010610 1.482529 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460627 5.391819 12.104698 39 1 0 0.812964 6.251910 14.317338 40 1 0 0.390635 10.204677 12.668836 41 1 0 1.034878 9.330064 10.431273 42 1 0 4.729541 8.509730 5.044909 43 1 0 5.000983 6.799677 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317809 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586173 11.713422 11.598238 11 C 7.237124 4.943599 4.665110 4.555450 5.105846 12 C 5.580279 5.179621 4.879061 2.998793 3.682589 13 C 4.263129 5.739334 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442438 4.359705 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278001 26 C 4.687197 11.030521 8.429304 7.306326 7.219092 27 C 6.065418 12.208956 9.442360 8.645343 8.545561 28 C 6.766601 12.375464 9.301522 9.129897 9.028254 29 C 6.313870 11.389231 8.105411 8.394263 8.303381 30 C 5.003751 10.120483 6.907149 7.009426 6.932587 31 C 8.190933 13.688707 10.543685 10.554300 10.444385 32 H 8.269703 5.156698 5.204178 5.567089 6.051173 33 H 5.038788 5.591036 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094002 38 H 4.398593 11.097875 8.805082 7.151994 7.071875 39 H 6.757445 13.097917 10.465311 9.435296 9.331051 40 H 7.149426 11.715829 8.245318 9.025123 8.935050 41 H 4.950278 9.396661 5.974855 6.570534 6.508313 42 H 4.901824 6.196344 2.366401 3.300646 4.063061 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670259 12.080823 16 C 4.034570 3.626498 3.383943 5.632833 12.978981 17 C 4.610843 4.169325 4.327232 6.712183 13.826953 18 C 5.335297 4.362100 4.820892 6.961695 13.814757 19 C 5.412010 3.913242 4.400701 6.210329 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840684 10.125595 4.214259 3.511493 30 C 10.768598 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862064 4.024868 3.517127 5.827884 13.201355 35 H 6.133681 5.251469 5.824785 7.895459 14.509341 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696733 3.344740 7.698455 38 H 11.127167 10.485726 9.398097 4.066489 5.633198 39 H 13.402276 12.556035 11.561418 5.818869 3.484595 40 H 12.634961 11.193341 10.588995 4.856646 3.491354 41 H 10.162363 8.782738 8.145450 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627143 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703046 11.343872 9.339621 8.545739 9.479459 28 C 12.959990 11.785374 9.625551 8.829253 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654055 9.608267 7.394731 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458420 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415875 9.845811 8.110187 7.328412 8.435420 39 H 13.575856 12.131048 10.206433 9.435258 10.422348 40 H 12.383781 11.525598 9.208670 8.423840 8.950408 41 H 9.942331 9.061684 6.785469 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736553 8.337996 7.848751 6.698768 24 C 6.612691 7.740261 8.114282 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070626 10.160489 10.505102 9.842205 8.768885 27 C 10.293114 11.323645 11.579131 10.873449 9.851289 28 C 10.502775 11.427553 11.517000 10.733064 9.795338 29 C 9.532315 10.384466 10.362718 9.524617 8.637411 30 C 8.201823 9.107611 9.154040 8.336017 7.386554 31 C 11.862273 12.741436 12.770131 11.966726 11.077667 32 H 4.597017 4.653197 4.852115 4.853544 4.740925 33 H 3.998330 5.085274 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368899 8.601695 9.281313 8.861146 7.728432 38 H 9.134985 10.296070 10.773640 10.186377 9.068255 39 H 11.194570 12.254173 12.567264 11.893913 10.855601 40 H 9.929289 10.678609 10.518703 9.629451 8.837174 41 H 7.500184 8.329225 8.265390 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012567 35 H 6.067218 7.165127 9.292808 9.036992 10.083742 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256500 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865459 12.852366 11.528233 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054410 10.332277 10.679863 9.820277 8.468725 35 H 11.375054 12.404992 12.283314 11.103563 9.947073 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547363 8.565569 7.282978 43 H 7.731385 8.995353 9.398644 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494641 5.436347 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885843 37 H 6.590164 10.691907 7.331817 7.063745 10.222186 38 H 4.581906 12.432697 9.311404 8.993234 11.677557 39 H 2.669250 14.558625 11.667742 11.168287 13.399972 40 H 2.672855 13.185773 11.440790 10.317023 11.195640 41 H 4.600288 10.766876 8.997359 7.879581 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381395 10.315778 8.934384 43 H 3.403370 6.086133 7.641367 9.793960 9.193222 41 42 43 41 H 0.000000 42 H 6.583039 0.000000 43 H 6.829257 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159509643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709847083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000017 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2290 1559. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 0.000000004 -0.000000016 2 9 -0.000000484 -0.000000438 0.000000213 3 9 -0.000000705 0.000000195 -0.000000066 4 8 0.000000204 0.000000136 -0.000000049 5 1 0.000000177 -0.000000083 0.000000032 6 7 -0.000000203 0.000000557 -0.000000236 7 7 -0.000000521 0.000000560 -0.000000241 8 7 -0.000000227 0.000000532 -0.000000222 9 7 0.000000142 -0.000000066 0.000000038 10 7 0.000000521 -0.000000501 0.000000205 11 6 -0.000000528 0.000000555 -0.000000246 12 6 -0.000000080 0.000000523 -0.000000257 13 6 -0.000000169 0.000000477 -0.000000222 14 6 -0.000000118 0.000000129 -0.000000071 15 6 -0.000000369 0.000000008 -0.000000015 16 6 -0.000000303 -0.000000163 0.000000084 17 6 -0.000000536 -0.000000268 0.000000151 18 6 -0.000000829 -0.000000317 0.000000153 19 6 -0.000000895 -0.000000144 0.000000060 20 6 -0.000000662 -0.000000016 -0.000000000 21 6 -0.000000073 0.000000083 -0.000000018 22 6 0.000000180 0.000000006 -0.000000015 23 6 0.000000666 -0.000000106 0.000000038 24 6 0.000000430 -0.000000100 0.000000012 25 6 0.000000448 -0.000000198 0.000000094 26 6 0.000000725 -0.000000199 0.000000096 27 6 0.000000759 -0.000000302 0.000000108 28 6 0.000000487 -0.000000357 0.000000145 29 6 0.000000199 -0.000000333 0.000000136 30 6 0.000000182 -0.000000255 0.000000114 31 6 0.000000496 -0.000000417 0.000000212 32 1 -0.000000699 0.000000594 -0.000000256 33 1 0.000000183 0.000000498 -0.000000235 34 1 -0.000000084 -0.000000165 0.000000075 35 1 -0.000000991 -0.000000429 0.000000212 36 1 -0.000000293 0.000000087 -0.000000035 37 1 0.000000898 -0.000000130 0.000000046 38 1 0.000000939 -0.000000161 0.000000061 39 1 0.000000964 -0.000000297 0.000000127 40 1 -0.000000004 -0.000000377 0.000000177 41 1 -0.000000032 -0.000000241 0.000000111 42 1 -0.000000363 0.000000537 -0.000000231 43 1 0.000000029 0.000000581 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000008 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 Trust test= 0.00D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.23904791D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 0.00000 0.00000 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26744 0.00000 0.00000 0.00000 0.00000 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00003 0.00003 -2.96710 D80 0.17257 0.00000 0.00000 0.00003 0.00003 0.17260 D81 0.19364 0.00000 0.00000 0.00003 0.00003 0.19367 D82 -2.94985 0.00000 0.00000 0.00003 0.00003 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.611346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320776 7.767731 2 9 0 -0.083841 7.408602 1.301445 3 9 0 3.023847 10.139020 4.855567 4 8 0 2.705912 5.902439 5.080487 5 1 0 1.752991 5.744110 5.047657 6 7 0 4.790323 6.209157 1.518913 7 7 0 4.790076 8.214287 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178036 15.967691 11 6 0 4.855795 7.563835 1.424000 12 6 0 4.670867 6.022907 2.818365 13 6 0 4.425361 7.483146 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389155 3.191945 17 6 0 0.638654 8.094497 2.203732 18 6 0 0.638892 9.495169 2.177020 19 6 0 1.427195 10.145338 3.095517 20 6 0 2.153033 9.479385 4.039607 21 6 0 2.572272 7.821419 6.510674 22 6 0 2.210264 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215274 6.443647 12.212630 27 6 0 0.857634 6.921036 13.464297 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622541 9.153151 12.534082 30 6 0 0.980655 8.665575 11.286984 31 6 0 0.188209 8.776316 14.918944 32 1 0 4.962248 8.086596 0.483652 33 1 0 4.574557 5.079706 3.334968 34 1 0 1.295442 6.306364 3.159605 35 1 0 -0.023148 10.010625 1.482520 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460689 5.391831 12.104708 39 1 0 0.813024 6.251918 14.317350 40 1 0 0.390578 10.204664 12.668828 41 1 0 1.034823 9.330055 10.431264 42 1 0 4.729542 8.509721 5.044912 43 1 0 5.000975 6.799666 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024285 5.449543 4.138074 4.679069 7 N 6.491394 5.100488 3.470618 3.998482 4.632647 8 N 5.317805 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350052 14.772626 11.586177 11.713421 11.598236 11 C 7.237121 4.943594 4.665111 4.555450 5.105847 12 C 5.580274 5.179618 4.879062 2.998792 3.682590 13 C 4.263125 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097581 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524891 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896624 4.846888 25 C 3.993159 9.902547 7.084263 6.353099 6.278001 26 C 4.687196 11.030540 8.429300 7.306325 7.219096 27 C 6.065417 12.208975 9.442358 8.645342 8.545563 28 C 6.766600 12.375473 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105418 8.394262 8.303375 30 C 5.003750 10.120481 6.907156 7.009425 6.932581 31 C 8.190932 13.688716 10.543688 10.554299 10.444383 32 H 8.269701 5.156693 5.204179 5.567089 6.051174 33 H 5.038783 5.591033 5.505777 2.686180 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151799 2.217521 3.379474 3.629877 37 H 2.431807 9.298023 7.699152 5.220276 5.094003 38 H 4.398593 11.097902 8.805073 7.151992 7.071882 39 H 6.757445 13.097941 10.465306 9.435295 9.331057 40 H 7.149425 11.715820 8.245330 9.025123 8.935042 41 H 4.950277 9.396648 5.974868 6.570534 6.508302 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913196 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140808 2.837847 4.670262 12.080827 16 C 4.034567 3.626496 3.383942 5.632837 12.978986 17 C 4.610839 4.169323 4.327230 6.712188 13.826961 18 C 5.335293 4.362098 4.820890 6.961701 13.814767 19 C 5.412008 3.913241 4.400700 6.210334 12.999970 20 C 4.899346 3.272983 3.448522 5.075151 12.145068 21 C 5.695332 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849857 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852585 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277923 10.434698 9.440922 3.712324 4.831186 27 C 12.596230 11.653712 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139665 10.840691 10.125601 4.214261 3.511493 30 C 10.768602 9.523157 8.776192 2.830232 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862061 4.024866 3.517125 5.827887 13.201359 35 H 6.133676 5.251466 5.824783 7.895466 14.509354 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696729 3.344740 7.698451 38 H 11.127153 10.485709 9.398078 4.066485 5.633199 39 H 13.402266 12.556023 11.561404 5.818867 3.484594 40 H 12.634969 11.193355 10.589007 4.856650 3.491354 41 H 10.162372 8.782753 8.145464 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643648 3.527632 2.561685 1.397339 17 C 4.321327 4.574713 4.660743 3.838275 2.404175 18 C 4.698868 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218514 5.641421 4.738768 5.883238 24 C 8.974038 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050329 7.007732 6.153478 7.062421 26 C 11.441274 10.018501 8.097801 7.286557 8.287249 27 C 12.703040 11.343864 9.339611 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995011 10.981008 8.733583 7.926250 8.588411 30 C 10.654060 9.608271 7.394738 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155679 3.404450 3.747405 2.778408 2.175329 35 H 5.458415 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654527 7.955482 6.557264 5.689066 6.847424 38 H 11.415860 9.845794 8.110165 7.328406 8.435425 39 H 13.575846 12.131037 10.206418 9.435255 10.422354 40 H 12.383792 11.525606 9.208684 8.423845 8.950409 41 H 9.942342 9.061693 6.785485 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742099 6.165858 5.524380 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612697 7.740268 8.114289 7.460823 6.338335 25 C 7.918076 8.963335 9.218849 8.503298 7.447997 26 C 9.070637 10.160504 10.505117 9.842215 8.768889 27 C 10.293125 11.323660 11.579146 10.873460 9.851294 28 C 10.502780 11.427561 11.517009 10.733072 9.795343 29 C 9.532315 10.384466 10.362721 9.524622 8.637416 30 C 8.201822 9.107610 9.154042 8.336020 7.386558 31 C 11.862278 12.741444 12.770141 11.966735 11.077672 32 H 4.597014 4.653193 4.852111 4.853541 4.740925 33 H 3.998328 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368906 8.601704 9.281322 8.861152 7.728436 38 H 9.135000 10.296090 10.773659 10.186387 9.068258 39 H 11.194583 12.254192 12.567283 11.893925 10.855606 40 H 9.929286 10.678604 10.518702 9.629454 8.837180 41 H 7.500177 8.329216 8.265384 7.391335 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104801 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699935 7.282974 8.733571 34 H 3.892987 4.636607 6.310909 6.641694 8.012571 35 H 6.067220 7.165133 9.292819 9.037002 10.083753 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199333 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627129 3.408401 41 H 4.473340 3.765980 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890114 7.081460 43 H 2.828947 3.538335 5.256492 5.446293 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663950 13.865459 12.852372 11.528239 33 H 9.589474 10.945744 11.504645 10.809028 9.434466 34 H 9.054421 10.332287 10.679868 9.820275 8.468722 35 H 11.375073 12.405011 12.283326 11.103567 9.947075 36 H 6.241203 7.311718 7.303598 6.217309 4.921502 37 H 2.892101 4.220926 5.258382 5.288545 4.298174 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245904 9.402215 9.547362 8.565578 7.282988 43 H 7.731367 8.995338 9.398640 8.628817 7.304439 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876004 3.505429 0.000000 35 H 13.494653 5.436341 6.991739 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331813 7.063752 10.222197 38 H 4.581907 12.432683 9.311387 8.993249 11.677581 39 H 2.669250 14.558616 11.667730 11.168301 13.399996 40 H 2.672855 13.185784 11.440797 10.317017 11.195638 41 H 4.600288 10.766887 8.997367 7.879572 9.036731 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240909 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547366 6.311435 4.962533 4.303520 0.000000 41 H 4.118553 4.774533 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381370 10.315760 8.934402 43 H 3.403371 6.086125 7.641337 9.793939 9.193237 41 42 43 41 H 0.000000 42 H 6.583061 0.000000 43 H 6.829277 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159196383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709533611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000025 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2015 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 0.000000044 0.000000142 2 9 -0.000000508 -0.000000487 0.000000164 3 9 -0.000000630 0.000000256 0.000000022 4 8 0.000000085 0.000000099 -0.000000048 5 1 0.000000272 -0.000000085 0.000000017 6 7 -0.000000242 0.000000525 -0.000000283 7 7 -0.000000539 0.000000504 -0.000000210 8 7 -0.000000272 0.000000525 -0.000000259 9 7 0.000000197 -0.000000165 -0.000000095 10 7 0.000000535 -0.000000516 0.000000160 11 6 -0.000000474 0.000000599 -0.000000258 12 6 -0.000000029 0.000000553 -0.000000177 13 6 -0.000000155 0.000000449 -0.000000177 14 6 -0.000000112 0.000000298 0.000000037 15 6 -0.000000315 -0.000000250 0.000000096 16 6 -0.000000263 -0.000000103 0.000000110 17 6 -0.000000562 -0.000000421 0.000000156 18 6 -0.000000977 -0.000000581 -0.000000031 19 6 -0.000000849 0.000000628 0.000000072 20 6 -0.000000597 -0.000000342 0.000000110 21 6 -0.000000141 0.000000026 0.000000025 22 6 0.000000167 0.000000110 -0.000000005 23 6 0.000000688 -0.000000115 -0.000000101 24 6 0.000000437 -0.000000081 -0.000000021 25 6 0.000000442 -0.000000216 0.000000118 26 6 0.000000718 -0.000000234 0.000000135 27 6 0.000000702 -0.000000149 0.000000140 28 6 0.000000475 -0.000000357 0.000000204 29 6 0.000000201 -0.000000398 0.000000284 30 6 0.000000183 -0.000000206 0.000000123 31 6 0.000000545 -0.000000486 0.000000038 32 1 -0.000000701 0.000000604 -0.000000286 33 1 0.000000180 0.000000519 -0.000000238 34 1 -0.000000092 -0.000000146 0.000000075 35 1 -0.000001044 -0.000000370 0.000000172 36 1 -0.000000289 0.000000006 -0.000000056 37 1 0.000000912 -0.000000070 0.000000013 38 1 0.000000911 -0.000000133 0.000000050 39 1 0.000000956 -0.000000279 0.000000061 40 1 0.000000028 -0.000000419 0.000000151 41 1 -0.000000013 -0.000000254 0.000000120 42 1 -0.000000358 0.000000499 -0.000000254 43 1 0.000000014 0.000000618 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000067 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.36D-11 DEPred=-1.61D-12 R=-8.47D+00 Trust test=-8.47D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.50501757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 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2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00368 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08251 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11873 D5 -2.88742 0.00000 0.00000 0.00001 0.00001 -2.88741 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26135 D8 0.00435 -0.00000 0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12736 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00618 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21985 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26743 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 -0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10838 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10711 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 -0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00008 -0.00008 -2.96718 D80 0.17260 -0.00000 0.00000 -0.00008 -0.00008 0.17251 D81 0.19367 -0.00000 0.00000 -0.00009 -0.00009 0.19358 D82 -2.94982 -0.00000 0.00000 -0.00009 -0.00009 -2.94991 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02086 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.751405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190914 5.320773 7.767732 2 9 0 -0.083856 7.408552 1.301469 3 9 0 3.023818 10.139021 4.855563 4 8 0 2.705949 5.902437 5.080491 5 1 0 1.753030 5.744093 5.047656 6 7 0 4.790341 6.209183 1.518907 7 7 0 4.790064 8.214314 2.570602 8 7 0 4.681798 7.206363 3.464334 9 7 0 1.891367 7.702488 8.786324 10 7 0 -0.112501 9.178051 15.967684 11 6 0 4.855791 7.563862 1.423992 12 6 0 4.670892 6.022933 2.818360 13 6 0 4.425372 7.483170 4.851296 14 6 0 2.925414 7.294827 5.180927 15 6 0 2.069765 8.089604 4.135563 16 6 0 1.313788 7.389129 3.191958 17 6 0 0.638635 8.094459 2.203750 18 6 0 0.638850 9.495131 2.177037 19 6 0 1.427150 10.145315 3.095527 20 6 0 2.153007 9.479373 4.039610 21 6 0 2.572284 7.821417 6.510675 22 6 0 2.210277 7.097095 7.635761 23 6 0 1.754874 5.480946 9.399410 24 6 0 1.646972 6.822426 9.771880 25 6 0 1.277028 7.306403 11.109500 26 6 0 1.215168 6.443629 12.212609 27 6 0 0.857529 6.921022 13.464274 28 6 0 0.557677 8.280378 13.629489 29 6 0 0.622642 9.153173 12.534096 30 6 0 0.980753 8.665593 11.286999 31 6 0 0.188212 8.776328 14.918938 32 1 0 4.962233 8.086623 0.483643 33 1 0 4.574599 5.079731 3.334965 34 1 0 1.295459 6.306337 3.159619 35 1 0 -0.023206 10.010576 1.482544 36 1 0 2.585220 8.898026 6.640208 37 1 0 1.578065 4.605295 10.009646 38 1 0 1.460494 5.391793 12.104674 39 1 0 0.812837 6.251891 14.317311 40 1 0 0.390760 10.204703 12.668855 41 1 0 1.034998 9.330085 10.431294 42 1 0 4.729538 8.509751 5.044903 43 1 0 5.001000 6.799701 5.480925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165610 0.000000 3 F 5.691218 5.453869 0.000000 4 O 2.797294 4.932789 4.254442 0.000000 5 H 2.787428 4.492048 4.578995 0.966542 0.000000 6 N 6.825988 5.024297 5.449541 4.138075 4.679063 7 N 6.491404 5.100495 3.470615 3.998482 4.632642 8 N 5.317818 5.237397 3.644846 2.866386 3.636320 9 N 2.607647 7.746675 4.761305 4.199634 4.222806 10 N 9.350055 14.772603 11.586163 11.713423 11.598245 11 C 7.237130 4.943607 4.665110 4.555452 5.105842 12 C 5.580287 5.179626 4.879061 2.998793 3.682585 13 C 4.263139 5.739336 3.002984 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568780 3.624087 2.372494 2.466033 2.536465 16 C 5.097563 2.351114 3.640562 2.777575 2.518470 17 C 6.407870 1.344088 4.111137 4.165860 3.854076 18 C 7.147730 2.375445 3.643785 5.060671 4.853055 19 C 6.759367 3.604394 2.376367 4.855659 4.825740 20 C 5.585184 4.097472 1.363535 3.766118 3.889531 21 C 2.824686 5.861857 2.883499 2.397035 2.669621 22 C 1.781323 6.744132 4.200555 2.863967 2.956008 23 C 1.696514 8.524860 6.629814 4.442438 4.359703 24 C 2.562703 8.665286 6.088159 4.896626 4.846891 25 C 3.993160 9.902521 7.084259 6.353100 6.278005 26 C 4.687197 11.030482 8.429310 7.306327 7.219086 27 C 6.065418 12.208920 9.442363 8.645344 8.545557 28 C 6.766603 12.375449 9.301515 9.129898 9.028260 29 C 6.313873 11.389239 8.105393 8.394264 8.303396 30 C 5.003753 10.120492 6.907132 7.009427 6.932602 31 C 8.190935 13.688692 10.543676 10.554301 10.444391 32 H 8.269709 5.156707 5.204178 5.567091 6.051168 33 H 5.038797 5.591039 5.505775 2.686180 3.366888 34 H 4.796654 2.563222 4.533533 2.417099 2.022418 35 H 8.148630 2.609022 4.547319 6.104942 5.836773 36 H 3.771409 6.151800 2.217520 3.379474 3.629884 37 H 2.431804 9.297989 7.699149 5.220275 5.093999 38 H 4.398594 11.097819 8.805099 7.151997 7.071860 39 H 6.757445 13.097866 10.465319 9.435297 9.331042 40 H 7.149428 11.715852 8.245292 9.025123 8.935071 41 H 4.950281 9.396692 5.974827 6.570535 6.508338 42 H 4.901835 6.196345 2.366400 3.300646 4.063061 43 H 3.913221 6.610167 3.930825 2.496535 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965511 6.877472 6.029613 0.000000 10 N 15.544105 14.298452 13.535384 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453430 12 C 1.318156 2.208561 1.348298 6.794356 14.343652 13 C 3.586232 2.422631 1.437373 4.685481 12.125963 14 C 4.250525 3.337091 2.457520 3.772841 11.363520 15 C 4.217156 3.140810 2.837848 4.670253 12.080815 16 C 4.034575 3.626501 3.383945 5.632826 12.978972 17 C 4.610850 4.169330 4.327234 6.712173 13.826939 18 C 5.335304 4.362106 4.820895 6.961684 13.814739 19 C 5.412016 3.913247 4.400704 6.210320 12.999944 20 C 4.899349 3.272985 3.448522 5.075142 12.145051 21 C 5.695334 4.538403 3.756133 2.378313 9.923887 22 C 6.697837 5.793041 4.849862 1.338656 8.896438 23 C 8.476244 7.957154 6.838792 2.308626 7.765172 24 C 8.852593 7.979649 7.010187 1.343711 6.858039 25 C 10.272621 9.277850 8.369650 2.435455 5.388488 26 C 11.277947 10.434726 9.440954 3.712331 4.831186 27 C 12.596250 11.653735 10.710054 4.854145 3.507449 28 C 12.995056 11.841303 11.022353 5.056573 2.592703 29 C 12.139653 10.840668 10.125581 4.214254 3.511493 30 C 10.768590 9.523134 8.776171 2.830223 4.833904 31 C 14.398981 13.189932 12.404235 6.454674 1.162617 32 H 2.150837 2.097938 3.120580 8.860716 16.330941 33 H 2.149482 3.233619 2.133258 6.617848 14.083704 34 H 3.862069 4.024871 3.517128 5.827878 13.201349 35 H 6.133689 5.251476 5.824789 7.895446 14.509319 36 H 6.190328 4.678728 4.164558 2.552755 9.713800 37 H 9.218667 8.870250 7.696741 3.344739 7.698463 38 H 11.127195 10.485762 9.398135 4.066498 5.633197 39 H 13.402295 12.556060 11.561445 5.818873 3.484594 40 H 12.634945 11.193312 10.588969 4.856639 3.491354 41 H 10.162345 8.782707 8.145421 2.467461 5.656101 42 H 4.210576 2.492611 2.049219 4.764989 11.966583 43 H 4.011318 3.242777 2.081802 4.627149 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232410 3.200958 1.547256 0.000000 15 C 3.923132 3.573796 2.535531 1.567352 0.000000 16 C 3.962577 3.643654 3.527634 2.561685 1.397339 17 C 4.321338 4.574720 4.660746 3.838275 2.404175 18 C 4.698880 5.359554 5.053454 4.369562 2.803364 19 C 4.605813 5.252877 4.377108 3.836532 2.391773 20 C 4.220863 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442459 22 C 6.767768 5.515053 3.578959 2.564514 3.640907 23 C 8.806901 7.218527 5.641436 4.738768 5.883225 24 C 8.974045 7.624614 5.689309 4.788991 5.792458 25 C 10.328741 9.050338 7.007741 6.153478 7.062410 26 C 11.441298 10.018529 8.097838 7.286565 8.287234 27 C 12.703059 11.343888 9.339641 8.545742 9.479448 28 C 12.959990 11.785377 9.625553 8.829252 9.615479 29 C 11.994993 10.980995 8.733560 7.926241 8.588405 30 C 10.654043 9.608258 7.394714 6.553230 7.256772 31 C 14.330733 13.194680 10.999236 10.223305 10.967817 32 H 1.081141 3.129632 4.441707 5.180738 4.658637 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155687 3.404456 3.747408 2.778409 2.175329 35 H 5.458429 6.302401 6.125856 5.454144 3.887052 36 H 5.843321 5.217539 2.930561 2.194421 2.681882 37 H 9.654536 7.955493 6.557278 5.689065 6.847411 38 H 11.415905 9.845843 8.110231 7.328424 8.435409 39 H 13.575876 12.131072 10.206464 9.435265 10.422335 40 H 12.383759 11.525580 9.208641 8.423830 8.950406 41 H 9.942308 9.061663 6.785433 5.939890 6.499674 42 H 3.744548 3.338442 1.088057 2.179312 2.842149 43 H 4.130826 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760201 2.371293 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364420 0.000000 21 C 3.575552 4.728970 5.031889 4.286616 3.005125 22 C 4.542726 5.742085 6.165844 5.524370 4.314027 23 C 6.509084 7.736534 8.337977 7.848738 6.698760 24 C 6.612680 7.740246 8.114266 7.460805 6.338324 25 C 7.918059 8.963312 9.218823 8.503278 7.447985 26 C 9.070603 10.160457 10.505071 9.842185 8.768876 27 C 10.293093 11.323616 11.579101 10.873429 9.851279 28 C 10.502765 11.427539 11.516982 10.733049 9.795328 29 C 9.532317 10.384468 10.362715 9.524608 8.637401 30 C 8.201827 9.107615 9.154039 8.336010 7.386546 31 C 11.862263 12.741422 12.770113 11.966710 11.077656 32 H 4.597022 4.653206 4.852125 4.853551 4.740929 33 H 3.998332 5.085277 6.027161 5.968577 5.071241 34 H 1.083430 2.131310 3.400737 3.841771 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368884 8.601675 9.281293 8.861132 7.728423 38 H 9.134954 10.296027 10.773600 10.186355 9.068249 39 H 11.194541 12.254133 12.567225 11.893889 10.855590 40 H 9.929300 10.678623 10.518711 9.629447 8.837165 41 H 7.500201 8.329247 8.265405 7.391337 6.490443 42 H 4.044322 4.998010 5.092087 4.169041 2.930749 43 H 4.379763 5.607718 6.099948 5.445701 4.167625 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020973 4.729143 3.021942 2.507409 1.401804 27 C 7.218284 5.986024 4.404789 3.777130 2.422696 28 C 7.412611 6.328982 5.211878 4.265364 2.795789 29 C 6.469642 5.544522 4.959179 3.756523 2.422448 30 C 5.104789 4.159742 3.782094 2.477235 1.402384 31 C 8.791731 7.742947 6.616582 5.695429 4.225874 32 H 6.489014 7.726915 9.826881 9.942862 11.273788 33 H 4.648790 5.306282 6.699949 7.282985 8.733581 34 H 3.892985 4.636599 6.310890 6.641680 8.012558 35 H 6.067214 7.165117 9.292787 9.036973 10.083722 36 H 1.084451 2.091664 4.469799 3.872440 4.921300 37 H 4.855380 3.499156 1.081857 2.230909 2.931943 38 H 6.199353 4.841633 2.722694 2.742884 2.165586 39 H 8.154915 6.878250 5.066315 4.656419 3.408449 40 H 6.954299 6.188691 5.904571 4.627129 3.408401 41 H 4.473318 3.765969 4.049553 2.664149 2.147983 42 H 2.697413 3.880054 6.081449 5.890127 7.081469 43 H 2.828949 3.538347 5.256517 5.446313 6.767981 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450753 1.430087 2.453205 3.719054 32 H 12.422100 13.663967 13.865458 12.852353 11.528221 33 H 9.589503 10.945769 11.504653 10.809020 9.434457 34 H 9.054387 10.332257 10.679857 9.820284 8.468733 35 H 11.375015 12.404954 12.283293 11.103560 9.947072 36 H 6.241214 7.311726 7.303593 6.217292 4.921484 37 H 2.892095 4.220926 5.258392 5.288561 4.298190 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396641 3.877376 3.399732 2.150142 1.084769 42 H 8.245949 9.402251 9.547364 8.565547 7.282955 43 H 7.731422 8.995384 9.398650 8.628793 7.304412 31 32 33 34 35 31 C 0.000000 32 H 15.219878 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066832 4.876012 3.505434 0.000000 35 H 13.494619 5.436358 6.991745 4.274674 0.000000 36 H 8.619618 6.649200 5.427858 4.527123 5.885843 37 H 6.590171 10.691911 7.331826 7.063731 10.222163 38 H 4.581905 12.432725 9.311436 8.993200 11.677507 39 H 2.669250 14.558644 11.667765 11.168259 13.399923 40 H 2.672855 13.185750 11.440776 10.317040 11.195651 41 H 4.600287 10.766853 8.997342 7.879603 9.036757 42 H 10.871581 4.586749 3.835744 4.494688 6.126291 43 H 10.777109 5.160474 2.783030 4.400330 7.179095 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589314 2.240881 0.000000 39 H 8.311515 4.674701 2.460689 0.000000 40 H 6.547338 6.311454 4.962533 4.303520 0.000000 41 H 4.118518 4.774552 4.300162 4.962436 2.487304 42 H 2.700714 7.058699 8.381449 10.315815 8.934344 43 H 3.403366 6.086150 7.641430 9.794005 9.193187 41 42 43 41 H 0.000000 42 H 6.582992 0.000000 43 H 6.829214 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410375 0.0578758 0.0550335 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160922322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6711260204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000079 -0.000047 0.000027 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2524. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2524. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 0.000000009 -0.000000193 2 9 -0.000000500 -0.000000422 0.000000217 3 9 -0.000000911 0.000000045 -0.000000279 4 8 0.000000302 0.000000089 -0.000000039 5 1 0.000000113 -0.000000050 0.000000046 6 7 -0.000000143 0.000000554 -0.000000147 7 7 -0.000000501 0.000000648 -0.000000276 8 7 -0.000000146 0.000000510 -0.000000176 9 7 0.000000088 -0.000000065 0.000000179 10 7 0.000000492 -0.000000465 0.000000300 11 6 -0.000000606 0.000000529 -0.000000226 12 6 -0.000000166 0.000000473 -0.000000360 13 6 -0.000000144 0.000000544 -0.000000272 14 6 -0.000000187 -0.000000051 -0.000000033 15 6 -0.000000396 0.000000401 -0.000000132 16 6 -0.000000336 -0.000000247 0.000000091 17 6 -0.000000553 -0.000000181 0.000000108 18 6 -0.000000716 -0.000000165 0.000000270 19 6 -0.000000844 -0.000000652 0.000000181 20 6 -0.000000584 0.000000266 0.000000005 21 6 -0.000000021 0.000000115 -0.000000023 22 6 0.000000231 -0.000000062 -0.000000106 23 6 0.000000659 -0.000000047 0.000000154 24 6 0.000000396 -0.000000088 0.000000114 25 6 0.000000466 -0.000000150 0.000000011 26 6 0.000000728 -0.000000181 0.000000074 27 6 0.000000804 -0.000000387 0.000000084 28 6 0.000000475 -0.000000285 0.000000137 29 6 0.000000205 -0.000000343 0.000000009 30 6 0.000000169 -0.000000278 0.000000154 31 6 0.000000498 -0.000000421 0.000000213 32 1 -0.000000696 0.000000585 -0.000000233 33 1 0.000000194 0.000000490 -0.000000249 34 1 -0.000000077 -0.000000209 0.000000059 35 1 -0.000000967 -0.000000438 0.000000211 36 1 -0.000000292 0.000000126 -0.000000028 37 1 0.000000881 -0.000000183 0.000000089 38 1 0.000000974 -0.000000192 0.000000066 39 1 0.000000980 -0.000000327 0.000000174 40 1 -0.000000027 -0.000000364 0.000000183 41 1 -0.000000054 -0.000000248 0.000000114 42 1 -0.000000367 0.000000568 -0.000000209 43 1 0.000000026 0.000000552 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000980 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000066 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.82D-11 DEPred=-1.75D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.65770588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35087 0.64913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 -0.00000 0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 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1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 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0.08180 -0.00000 -0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10711 -0.00000 -0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 -0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D76 3.13335 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-0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.243823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083844 7.408584 1.301451 3 9 0 3.023835 10.139020 4.855566 4 8 0 2.705924 5.902439 5.080489 5 1 0 1.753004 5.744104 5.047655 6 7 0 4.790330 6.209166 1.518912 7 7 0 4.790072 8.214297 2.570608 8 7 0 4.681793 7.206345 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112503 9.178041 15.967689 11 6 0 4.855794 7.563844 1.423998 12 6 0 4.670875 6.022916 2.818364 13 6 0 4.425364 7.483155 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313789 7.389146 3.191949 17 6 0 0.638648 8.094483 2.203737 18 6 0 0.638878 9.495155 2.177024 19 6 0 1.427179 10.145330 3.095519 20 6 0 2.153023 9.479381 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399411 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215237 6.443641 12.212623 27 6 0 0.857598 6.921031 13.464289 28 6 0 0.557678 8.280373 13.629493 29 6 0 0.622577 9.153159 12.534088 30 6 0 0.980690 8.665582 11.286990 31 6 0 0.188212 8.776320 14.918942 32 1 0 4.962244 8.086605 0.483650 33 1 0 4.574571 5.079715 3.334968 34 1 0 1.295449 6.306354 3.159609 35 1 0 -0.023167 10.010607 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578057 4.605299 10.009649 38 1 0 1.460621 5.391818 12.104696 39 1 0 0.812959 6.251908 14.317336 40 1 0 0.390643 10.204678 12.668838 41 1 0 1.034884 9.330066 10.431275 42 1 0 4.729539 8.509732 5.044909 43 1 0 5.000983 6.799679 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691218 5.453869 0.000000 4 O 2.797294 4.932789 4.254442 0.000000 5 H 2.787432 4.492054 4.578995 0.966543 0.000000 6 N 6.825980 5.024287 5.449543 4.138074 4.679066 7 N 6.491397 5.100490 3.470618 3.998482 4.632645 8 N 5.317809 5.237393 3.644849 2.866386 3.636323 9 N 2.607648 7.746687 4.761306 4.199633 4.222804 10 N 9.350052 14.772621 11.586171 11.713421 11.598240 11 C 7.237123 4.943597 4.665112 4.555451 5.105845 12 C 5.580278 5.179620 4.879062 2.998792 3.682587 13 C 4.263130 5.739334 3.002986 2.346841 3.194426 14 C 3.335855 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518475 17 C 6.407884 1.344088 4.111137 4.165860 3.854081 18 C 7.147743 2.375445 3.643785 5.060671 4.853059 19 C 6.759376 3.604393 2.376366 4.855659 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824686 5.861861 2.883499 2.397035 2.669619 22 C 1.781323 6.744142 4.200556 2.863966 2.956006 23 C 1.696514 8.524881 6.629814 4.442437 4.359706 24 C 2.562703 8.665304 6.088160 4.896624 4.846890 25 C 3.993159 9.902540 7.084261 6.353099 6.278003 26 C 4.687196 11.030521 8.429302 7.306325 7.219093 27 C 6.065417 12.208957 9.442359 8.645342 8.545562 28 C 6.766601 12.375467 9.301521 9.129896 9.028255 29 C 6.313870 11.389236 8.105409 8.394263 8.303384 30 C 5.003751 10.120487 6.907147 7.009426 6.932589 31 C 8.190933 13.688710 10.543683 10.554299 10.444386 32 H 8.269703 5.156696 5.204180 5.567090 6.051171 33 H 5.038787 5.591034 5.505777 2.686179 3.366891 34 H 4.796665 2.563223 4.533533 2.417099 2.022424 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217520 3.379474 3.629880 37 H 2.431806 9.298012 7.699150 5.220275 5.094002 38 H 4.398593 11.097874 8.805081 7.151993 7.071875 39 H 6.757445 13.097917 10.465310 9.435295 9.331052 40 H 7.149426 11.715834 8.245316 9.025123 8.935053 41 H 4.950278 9.396666 5.974853 6.570534 6.508316 42 H 4.901825 6.196343 2.366402 3.300646 4.063061 43 H 3.913204 6.610165 3.930826 2.496535 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544103 14.298455 13.535384 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453432 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685477 12.125963 14 C 4.250524 3.337091 2.457520 3.772841 11.363522 15 C 4.217153 3.140808 2.837847 4.670259 12.080823 16 C 4.034568 3.626498 3.383942 5.632834 12.978982 17 C 4.610842 4.169325 4.327231 6.712184 13.826955 18 C 5.335296 4.362100 4.820891 6.961696 13.814759 19 C 5.412011 3.913244 4.400702 6.210330 12.999962 20 C 4.899347 3.272984 3.448522 5.075148 12.145062 21 C 5.695333 4.538403 3.756133 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896438 23 C 8.476237 7.957148 6.838783 2.308627 7.765169 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596236 11.653719 10.710036 4.854142 3.507449 28 C 12.995053 11.841303 11.022351 5.056574 2.592703 29 C 12.139660 10.840683 10.125594 4.214259 3.511493 30 C 10.768597 9.523149 8.776184 2.830229 4.833904 31 C 14.398979 13.189934 12.404234 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862062 4.024867 3.517125 5.827885 13.201357 35 H 6.133679 5.251468 5.824784 7.895461 14.509345 36 H 6.190329 4.678731 4.164561 2.552755 9.713804 37 H 9.218660 8.870244 7.696733 3.344740 7.698455 38 H 11.127167 10.485727 9.398097 4.066489 5.633198 39 H 13.402275 12.556035 11.561417 5.818869 3.484594 40 H 12.634960 11.193340 10.588993 4.856646 3.491354 41 H 10.162362 8.782737 8.145449 2.467472 5.656102 42 H 4.210577 2.492611 2.049219 4.764985 11.966584 43 H 4.011318 3.242777 2.081802 4.627141 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321330 4.574714 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605807 5.252874 4.377107 3.836531 2.391773 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564513 3.640912 23 C 8.806895 7.218518 5.641426 4.738768 5.883233 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328737 9.050332 7.007734 6.153477 7.062417 26 C 11.441282 10.018510 8.097813 7.286559 8.287244 27 C 12.703046 11.343871 9.339620 8.545738 9.479459 28 C 12.959989 11.785373 9.625550 8.829253 9.615487 29 C 11.995004 10.981003 8.733574 7.926247 8.588409 30 C 10.654054 9.608266 7.394729 6.553236 7.256776 31 C 14.330734 13.194677 10.999234 10.223307 10.967825 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404451 3.747406 2.778408 2.175329 35 H 5.458419 6.302394 6.125854 5.454145 3.887052 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654530 7.955485 6.557268 5.689065 6.847420 38 H 11.415875 9.845810 8.110187 7.328412 8.435420 39 H 13.575856 12.131048 10.206433 9.435258 10.422347 40 H 12.383780 11.525596 9.208668 8.423840 8.950409 41 H 9.942330 9.061682 6.785466 5.939901 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760201 2.371293 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364420 0.000000 21 C 3.575554 4.728973 5.031893 4.286619 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698767 24 C 6.612692 7.740262 8.114282 7.460817 6.338332 25 C 7.918071 8.963329 9.218841 8.503292 7.447993 26 C 9.070626 10.160489 10.505102 9.842205 8.768885 27 C 10.293115 11.323646 11.579132 10.873450 9.851289 28 C 10.502776 11.427555 11.517002 10.733065 9.795338 29 C 9.532317 10.384469 10.362721 9.524619 8.637411 30 C 8.201825 9.107614 9.154043 8.336018 7.386554 31 C 11.862274 12.741438 12.770133 11.966727 11.077667 32 H 4.597016 4.653197 4.852115 4.853545 4.740926 33 H 3.998328 5.085273 6.027158 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841770 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905588 3.932128 2.699608 37 H 7.368899 8.601695 9.281312 8.861145 7.728431 38 H 9.134984 10.296069 10.773639 10.186376 9.068255 39 H 11.194569 12.254173 12.567264 11.893913 10.855600 40 H 9.929293 10.678613 10.518707 9.629453 8.837175 41 H 7.500187 8.329229 8.265394 7.391337 6.490450 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328982 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742947 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892987 4.636605 6.310903 6.641690 8.012568 35 H 6.067219 7.165128 9.292808 9.036994 10.083744 36 H 1.084451 2.091664 4.469800 3.872440 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722699 2.742881 2.165585 39 H 8.154908 6.878246 5.066316 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890118 7.081462 43 H 2.828947 3.538339 5.256500 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450753 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589483 10.945752 11.504646 10.809024 9.434462 34 H 9.054410 10.332278 10.679865 9.820280 8.468728 35 H 11.375055 12.404994 12.283318 11.103568 9.947077 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258385 5.288550 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402226 9.547362 8.565567 7.282976 43 H 7.731385 8.995353 9.398642 8.628808 7.304428 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494644 5.436346 6.991740 4.274675 0.000000 36 H 8.619622 6.649201 5.427859 4.527122 5.885845 37 H 6.590163 10.691906 7.331816 7.063745 10.222186 38 H 4.581906 12.432697 9.311403 8.993233 11.677557 39 H 2.669250 14.558625 11.667741 11.168287 13.399973 40 H 2.672855 13.185772 11.440789 10.317027 11.195646 41 H 4.600287 10.766875 8.997358 7.879585 9.036743 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589298 2.240899 0.000000 39 H 8.311507 4.674705 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774540 4.300161 4.962436 2.487304 42 H 2.700718 7.058688 8.381397 10.315778 8.934381 43 H 3.403369 6.086133 7.641368 9.793960 9.193219 41 42 43 41 H 0.000000 42 H 6.583036 0.000000 43 H 6.829254 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7160206855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710544292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000052 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2115 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000000053 -0.000000103 2 9 -0.000000440 -0.000000378 0.000000278 3 9 -0.000000720 0.000000167 -0.000000106 4 8 0.000000241 0.000000111 -0.000000061 5 1 0.000000135 -0.000000096 0.000000041 6 7 -0.000000224 0.000000586 -0.000000237 7 7 -0.000000550 0.000000538 -0.000000283 8 7 -0.000000232 0.000000538 -0.000000217 9 7 0.000000155 0.000000107 -0.000000011 10 7 0.000000513 -0.000000483 0.000000239 11 6 -0.000000499 0.000000572 -0.000000240 12 6 -0.000000052 0.000000525 -0.000000274 13 6 -0.000000214 0.000000469 -0.000000248 14 6 -0.000000025 0.000000247 -0.000000198 15 6 -0.000000448 0.000000023 -0.000000081 16 6 -0.000000319 -0.000000126 0.000000073 17 6 -0.000000489 -0.000000186 0.000000156 18 6 -0.000000698 -0.000000075 0.000000324 19 6 -0.000000981 -0.000000768 -0.000000030 20 6 -0.000000757 0.000000220 -0.000000083 21 6 -0.000000042 0.000000097 -0.000000182 22 6 0.000000130 -0.000000039 0.000000082 23 6 0.000000649 -0.000000157 0.000000106 24 6 0.000000411 -0.000000202 0.000000129 25 6 0.000000442 -0.000000192 0.000000097 26 6 0.000000715 -0.000000235 0.000000110 27 6 0.000000740 -0.000000309 0.000000116 28 6 0.000000473 -0.000000342 0.000000188 29 6 0.000000209 -0.000000310 0.000000158 30 6 0.000000199 -0.000000228 0.000000092 31 6 0.000000498 -0.000000424 0.000000202 32 1 -0.000000701 0.000000577 -0.000000234 33 1 0.000000182 0.000000488 -0.000000222 34 1 -0.000000083 -0.000000152 0.000000079 35 1 -0.000000942 -0.000000497 0.000000286 36 1 -0.000000296 0.000000162 -0.000000016 37 1 0.000000882 -0.000000187 0.000000085 38 1 0.000000937 -0.000000192 0.000000050 39 1 0.000000957 -0.000000318 0.000000139 40 1 0.000000000 -0.000000349 0.000000174 41 1 -0.000000020 -0.000000219 0.000000075 42 1 -0.000000358 0.000000537 -0.000000221 43 1 0.000000050 0.000000553 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000981 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000058 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.73D-11 DEPred=-3.24D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.22948749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76195 0.23805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 -0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 -0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 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-3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 -0.00000 -0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 -0.00000 0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00000 -0.00000 -0.00000 -1.92979 D48 1.21986 -0.00000 -0.00000 0.00000 -0.00000 1.21986 D49 2.26744 -0.00000 -0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 -0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 -0.00000 0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 -0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 -0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 -3.10918 0.00000 -0.00000 0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96713 -0.00000 -0.00001 -0.00000 -0.00001 -2.96714 D80 0.17257 -0.00000 -0.00001 -0.00000 -0.00001 0.17256 D81 0.19364 -0.00000 -0.00001 0.00000 -0.00001 0.19362 D82 -2.94985 -0.00000 -0.00001 0.00000 -0.00001 -2.94987 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.669449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083849 7.408577 1.301457 3 9 0 3.023833 10.139020 4.855564 4 8 0 2.705931 5.902438 5.080489 5 1 0 1.753011 5.744101 5.047657 6 7 0 4.790331 6.209171 1.518909 7 7 0 4.790069 8.214301 2.570606 8 7 0 4.681795 7.206349 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112505 9.178045 15.967687 11 6 0 4.855791 7.563849 1.423996 12 6 0 4.670880 6.022920 2.818362 13 6 0 4.425367 7.483158 4.851299 14 6 0 2.925407 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313788 7.389142 3.191952 17 6 0 0.638645 8.094478 2.203741 18 6 0 0.638871 9.495150 2.177029 19 6 0 1.427172 10.145326 3.095522 20 6 0 2.153020 9.479379 4.039608 21 6 0 2.572279 7.821417 6.510675 22 6 0 2.210271 7.097096 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215220 6.443638 12.212620 27 6 0 0.857580 6.921029 13.464285 28 6 0 0.557676 8.280375 13.629492 29 6 0 0.622592 9.153162 12.534089 30 6 0 0.980705 8.665584 11.286992 31 6 0 0.188210 8.776323 14.918941 32 1 0 4.962238 8.086610 0.483648 33 1 0 4.574580 5.079719 3.334966 34 1 0 1.295451 6.306351 3.159612 35 1 0 -0.023177 10.010600 1.482532 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578060 4.605297 10.009649 38 1 0 1.460590 5.391812 12.104692 39 1 0 0.812929 6.251905 14.317331 40 1 0 0.390670 10.204684 12.668841 41 1 0 1.034911 9.330069 10.431279 42 1 0 4.729540 8.509736 5.044908 43 1 0 5.000988 6.799683 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165622 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825983 5.024290 5.449541 4.138074 4.679067 7 N 6.491399 5.100490 3.470615 3.998482 4.632644 8 N 5.317812 5.237395 3.644847 2.866386 3.636323 9 N 2.607648 7.746683 4.761307 4.199634 4.222803 10 N 9.350054 14.772614 11.586171 11.713422 11.598240 11 C 7.237125 4.943599 4.665109 4.555450 5.105844 12 C 5.580281 5.179622 4.879061 2.998793 3.682588 13 C 4.263133 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097572 2.351114 3.640562 2.777575 2.518475 17 C 6.407881 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375444 3.643785 5.060672 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744139 4.200557 2.863966 2.956005 23 C 1.696514 8.524876 6.629816 4.442439 4.359704 24 C 2.562703 8.665299 6.088162 4.896626 4.846889 25 C 3.993160 9.902534 7.084262 6.353100 6.278002 26 C 4.687197 11.030511 8.429306 7.306327 7.219090 27 C 6.065418 12.208947 9.442362 8.645344 8.545560 28 C 6.766602 12.375460 9.301521 9.129897 9.028255 29 C 6.313871 11.389234 8.105406 8.394263 8.303385 30 C 5.003752 10.120486 6.907144 7.009426 6.932591 31 C 8.190934 13.688703 10.543683 10.554301 10.444386 32 H 8.269704 5.156697 5.204177 5.567089 6.051171 33 H 5.038792 5.591037 5.505776 2.686181 3.366893 34 H 4.796662 2.563223 4.533533 2.417099 2.022424 35 H 8.148642 2.609022 4.547318 6.104942 5.836777 36 H 3.771409 6.151800 2.217522 3.379474 3.629880 37 H 2.431806 9.298006 7.699152 5.220276 5.094001 38 H 4.398594 11.097861 8.805088 7.151996 7.071871 39 H 6.757446 13.097903 10.465314 9.435297 9.331049 40 H 7.149427 11.715835 8.245311 9.025123 8.935055 41 H 4.950279 9.396670 5.974848 6.570534 6.508319 42 H 4.901827 6.196345 2.366401 3.300646 4.063062 43 H 3.913208 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453431 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080820 16 C 4.034570 3.626498 3.383944 5.632832 12.978978 17 C 4.610844 4.169325 4.327232 6.712181 13.826950 18 C 5.335297 4.362100 4.820892 6.961693 13.814752 19 C 5.412010 3.913242 4.400701 6.210327 12.999957 20 C 4.899346 3.272983 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697835 5.793039 4.849860 1.338656 8.896438 23 C 8.476240 7.957150 6.838787 2.308627 7.765170 24 C 8.852590 7.979646 7.010183 1.343711 6.858038 25 C 10.272618 9.277848 8.369646 2.435455 5.388488 26 C 11.277936 10.434713 9.440939 3.712328 4.831186 27 C 12.596241 11.653724 10.710042 4.854143 3.507450 28 C 12.995055 11.841303 11.022352 5.056574 2.592703 29 C 12.139658 10.840678 10.125591 4.214257 3.511493 30 C 10.768595 9.523145 8.776181 2.830227 4.833904 31 C 14.398980 13.189933 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862064 4.024868 3.517127 5.827883 13.201354 35 H 6.133681 5.251469 5.824786 7.895456 14.509336 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218663 8.870246 7.696736 3.344740 7.698458 38 H 11.127176 10.485736 9.398108 4.066492 5.633198 39 H 13.402281 12.556042 11.561426 5.818870 3.484594 40 H 12.634956 11.193332 10.588988 4.856644 3.491354 41 H 10.162358 8.782729 8.145442 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966584 43 H 4.011318 3.242778 2.081802 4.627144 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200958 1.547256 0.000000 15 C 3.923128 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643652 3.527633 2.561685 1.397339 17 C 4.321330 4.574717 4.660745 3.838275 2.404175 18 C 4.698872 5.359550 5.053453 4.369562 2.803364 19 C 4.605806 5.252874 4.377107 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218522 5.641429 4.738769 5.883232 24 C 8.974042 7.624610 5.689304 4.788991 5.792463 25 C 10.328738 9.050334 7.007737 6.153478 7.062416 26 C 11.441287 10.018517 8.097820 7.286562 8.287242 27 C 12.703050 11.343877 9.339627 8.545740 9.479457 28 C 12.959989 11.785375 9.625552 8.829253 9.615485 29 C 11.995001 10.981002 8.733572 7.926246 8.588407 30 C 10.654051 9.608265 7.394726 6.553234 7.256775 31 C 14.330734 13.194679 10.999236 10.223307 10.967822 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155682 3.404454 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681882 37 H 9.654532 7.955489 6.557272 5.689066 6.847418 38 H 11.415884 9.845821 8.110200 7.328416 8.435418 39 H 13.575862 12.131056 10.206442 9.435261 10.422345 40 H 12.383774 11.525593 9.208662 8.423837 8.950407 41 H 9.942324 9.061678 6.785459 5.939898 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542732 5.742092 6.165851 5.524375 4.314031 23 C 6.509095 7.736548 8.337991 7.848748 6.698766 24 C 6.612689 7.740258 8.114278 7.460814 6.338330 25 C 7.918068 8.963324 9.218836 8.503288 7.447991 26 C 9.070620 10.160481 10.505094 9.842200 8.768883 27 C 10.293109 11.323638 11.579124 10.873444 9.851287 28 C 10.502773 11.427549 11.516995 10.733061 9.795335 29 C 9.532315 10.384467 10.362718 9.524615 8.637408 30 C 8.201824 9.107613 9.154040 8.336015 7.386552 31 C 11.862270 12.741432 12.770126 11.966722 11.077664 32 H 4.597016 4.653197 4.852115 4.853543 4.740925 33 H 3.998331 5.085276 6.027160 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368896 8.601690 9.281308 8.861142 7.728430 38 H 9.134978 10.296059 10.773630 10.186371 9.068254 39 H 11.194562 12.254163 12.567254 11.893907 10.855598 40 H 9.929292 10.678613 10.518706 9.629450 8.837171 41 H 7.500188 8.329231 8.265395 7.391336 6.490448 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742947 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826878 9.942859 11.273786 33 H 4.648790 5.306280 6.699943 7.282981 8.733578 34 H 3.892986 4.636603 6.310900 6.641687 8.012565 35 H 6.067217 7.165125 9.292803 9.036988 10.083737 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199344 4.841628 2.722699 2.742882 2.165585 39 H 8.154910 6.878248 5.066317 4.656418 3.408449 40 H 6.954307 6.188695 5.904567 4.627129 3.408401 41 H 4.473328 3.765974 4.049548 2.664149 2.147983 42 H 2.697412 3.880050 6.081441 5.890121 7.081465 43 H 2.828948 3.538341 5.256505 5.446304 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865458 12.852361 11.528229 33 H 9.589490 10.945758 11.504650 10.809025 9.434463 34 H 9.054404 10.332272 10.679862 9.820279 8.468727 35 H 11.375044 12.404982 12.283309 11.103563 9.947073 36 H 6.241209 7.311722 7.303595 6.217300 4.921492 37 H 2.892099 4.220927 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245927 9.402233 9.547363 8.565562 7.282971 43 H 7.731396 8.995362 9.398646 8.628806 7.304426 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066837 4.876006 3.505433 0.000000 35 H 13.494636 5.436346 6.991743 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885844 37 H 6.590166 10.691908 7.331821 7.063742 10.222180 38 H 4.581906 12.432705 9.311414 8.993225 11.677544 39 H 2.669250 14.558630 11.667750 11.168280 13.399960 40 H 2.672855 13.185765 11.440787 10.317028 11.195644 41 H 4.600288 10.766868 8.997355 7.879587 9.036744 42 H 10.871581 4.586750 3.835744 4.494688 6.126290 43 H 10.777106 5.160474 2.783030 4.400328 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589303 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547351 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962436 2.487304 42 H 2.700717 7.058692 8.381410 10.315788 8.934372 43 H 3.403369 6.086138 7.641385 9.793973 9.193212 41 42 43 41 H 0.000000 42 H 6.583026 0.000000 43 H 6.829245 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159887312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710224842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000013 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2364. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2636 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 0.000000013 -0.000000018 2 9 -0.000000499 -0.000000460 0.000000187 3 9 -0.000000713 0.000000178 -0.000000051 4 8 0.000000148 0.000000136 -0.000000068 5 1 0.000000236 -0.000000063 0.000000033 6 7 -0.000000212 0.000000546 -0.000000251 7 7 -0.000000525 0.000000569 -0.000000227 8 7 -0.000000254 0.000000529 -0.000000248 9 7 0.000000135 -0.000000097 0.000000107 10 7 0.000000517 -0.000000492 0.000000226 11 6 -0.000000512 0.000000553 -0.000000251 12 6 -0.000000067 0.000000521 -0.000000233 13 6 -0.000000152 0.000000478 -0.000000196 14 6 -0.000000139 0.000000056 -0.000000081 15 6 -0.000000317 0.000000032 0.000000050 16 6 -0.000000314 -0.000000224 0.000000060 17 6 -0.000000566 -0.000000327 0.000000135 18 6 -0.000000852 -0.000000280 0.000000110 19 6 -0.000000830 -0.000000103 0.000000143 20 6 -0.000000625 0.000000034 -0.000000000 21 6 -0.000000088 0.000000105 0.000000027 22 6 0.000000183 -0.000000019 -0.000000040 23 6 0.000000659 -0.000000039 0.000000042 24 6 0.000000422 -0.000000087 0.000000013 25 6 0.000000457 -0.000000191 0.000000059 26 6 0.000000743 -0.000000191 0.000000033 27 6 0.000000764 -0.000000337 0.000000113 28 6 0.000000498 -0.000000361 0.000000101 29 6 0.000000205 -0.000000310 0.000000089 30 6 0.000000187 -0.000000299 0.000000112 31 6 0.000000479 -0.000000402 0.000000261 32 1 -0.000000700 0.000000598 -0.000000265 33 1 0.000000177 0.000000512 -0.000000234 34 1 -0.000000087 -0.000000176 0.000000083 35 1 -0.000001024 -0.000000420 0.000000181 36 1 -0.000000295 0.000000085 -0.000000031 37 1 0.000000906 -0.000000114 0.000000027 38 1 0.000000937 -0.000000150 0.000000064 39 1 0.000000967 -0.000000298 0.000000136 40 1 -0.000000009 -0.000000382 0.000000183 41 1 -0.000000038 -0.000000251 0.000000127 42 1 -0.000000366 0.000000536 -0.000000240 43 1 0.000000020 0.000000588 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001024 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 3.18D-11 DEPred=-3.67D-12 R=-8.67D+00 Trust test=-8.67D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.47288729D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00005 0.00005 -2.96709 D80 0.17256 0.00000 0.00000 0.00005 0.00005 0.17260 D81 0.19362 0.00000 0.00000 0.00005 0.00005 0.19367 D82 -2.94987 0.00000 0.00000 0.00005 0.00005 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.331022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083838 7.408605 1.301441 3 9 0 3.023847 10.139020 4.855568 4 8 0 2.705909 5.902440 5.080487 5 1 0 1.752987 5.744112 5.047656 6 7 0 4.790322 6.209155 1.518915 7 7 0 4.790076 8.214285 2.570612 8 7 0 4.681790 7.206334 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112505 9.178034 15.967692 11 6 0 4.855796 7.563832 1.424002 12 6 0 4.670865 6.022905 2.818366 13 6 0 4.425360 7.483145 4.851303 14 6 0 2.925397 7.294826 5.180925 15 6 0 2.069768 8.089618 4.135556 16 6 0 1.313789 7.389157 3.191943 17 6 0 0.638656 8.094499 2.203729 18 6 0 0.638896 9.495171 2.177017 19 6 0 1.427197 10.145339 3.095515 20 6 0 2.153034 9.479386 4.039606 21 6 0 2.572270 7.821419 6.510674 22 6 0 2.210263 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399412 24 6 0 1.646971 6.822431 9.771882 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215281 6.443648 12.212632 27 6 0 0.857642 6.921036 13.464298 28 6 0 0.557678 8.280370 13.629495 29 6 0 0.622535 9.153149 12.534082 30 6 0 0.980649 8.665574 11.286984 31 6 0 0.188211 8.776315 14.918945 32 1 0 4.962250 8.086593 0.483654 33 1 0 4.574554 5.079704 3.334970 34 1 0 1.295442 6.306365 3.159604 35 1 0 -0.023142 10.010627 1.482516 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578052 4.605301 10.009650 38 1 0 1.460702 5.391833 12.104710 39 1 0 0.813037 6.251919 14.317352 40 1 0 0.390567 10.204662 12.668827 41 1 0 1.034811 9.330053 10.431263 42 1 0 4.729541 8.509720 5.044913 43 1 0 5.000972 6.799665 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165636 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492059 4.578995 0.966543 0.000000 6 N 6.825976 5.024282 5.449544 4.138073 4.679069 7 N 6.491393 5.100486 3.470619 3.998482 4.632647 8 N 5.317804 5.237391 3.644850 2.866386 3.636325 9 N 2.607648 7.746694 4.761307 4.199633 4.222801 10 N 9.350051 14.772631 11.586177 11.713420 11.598236 11 C 7.237119 4.943591 4.665112 4.555450 5.105847 12 C 5.580273 5.179616 4.879063 2.998792 3.682590 13 C 4.263123 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097582 2.351114 3.640562 2.777574 2.518479 17 C 6.407893 1.344088 4.111137 4.165860 3.854085 18 C 7.147752 2.375444 3.643785 5.060671 4.853062 19 C 6.759382 3.604393 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861863 2.883500 2.397035 2.669616 22 C 1.781323 6.744148 4.200557 2.863965 2.956004 23 C 1.696514 8.524894 6.629815 4.442438 4.359706 24 C 2.562703 8.665315 6.088161 4.896624 4.846888 25 C 3.993159 9.902551 7.084263 6.353098 6.278001 26 C 4.687196 11.030546 8.429298 7.306324 7.219097 27 C 6.065417 12.208981 9.442357 8.645341 8.545564 28 C 6.766600 12.375477 9.301525 9.129895 9.028252 29 C 6.313869 11.389233 8.105419 8.394262 8.303375 30 C 5.003750 10.120483 6.907157 7.009425 6.932580 31 C 8.190932 13.688720 10.543688 10.554299 10.444383 32 H 8.269699 5.156689 5.204180 5.567088 6.051174 33 H 5.038781 5.591032 5.505778 2.686180 3.366894 34 H 4.796671 2.563223 4.533533 2.417098 2.022429 35 H 8.148656 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298026 7.699151 5.220276 5.094004 38 H 4.398593 11.097909 8.805070 7.151991 7.071884 39 H 6.757445 13.097948 10.465304 9.435295 9.331058 40 H 7.149424 11.715821 8.245332 9.025122 8.935040 41 H 4.950276 9.396648 5.974870 6.570533 6.508301 42 H 4.901818 6.196342 2.366403 3.300646 4.063062 43 H 3.913194 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298457 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670263 12.080828 16 C 4.034565 3.626495 3.383941 5.632839 12.978989 17 C 4.610838 4.169321 4.327229 6.712191 13.826965 18 C 5.335292 4.362096 4.820889 6.961704 13.814771 19 C 5.412007 3.913240 4.400700 6.210336 12.999974 20 C 4.899345 3.272983 3.448522 5.075152 12.145070 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476232 7.957144 6.838778 2.308627 7.765167 24 C 8.852584 7.979641 7.010176 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277921 10.434695 9.440919 3.712324 4.831186 27 C 12.596228 11.653710 10.710025 4.854141 3.507450 28 C 12.995052 11.841303 11.022349 5.056574 2.592704 29 C 12.139665 10.840692 10.125602 4.214261 3.511493 30 C 10.768602 9.523158 8.776192 2.830232 4.833904 31 C 14.398978 13.189935 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862059 4.024865 3.517124 5.827889 13.201361 35 H 6.133674 5.251464 5.824782 7.895469 14.509360 36 H 6.190330 4.678732 4.164563 2.552755 9.713808 37 H 9.218656 8.870240 7.696728 3.344740 7.698450 38 H 11.127149 10.485704 9.398073 4.066484 5.633199 39 H 13.402262 12.556020 11.561401 5.818866 3.484594 40 H 12.634970 11.193357 10.589009 4.856650 3.491354 41 H 10.162373 8.782756 8.145467 2.467478 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966585 43 H 4.011318 3.242777 2.081802 4.627137 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643647 3.527631 2.561685 1.397339 17 C 4.321325 4.574712 4.660743 3.838275 2.404175 18 C 4.698866 5.359546 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377105 3.836530 2.391772 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218513 5.641420 4.738768 5.883239 24 C 8.974037 7.624602 5.689296 4.788989 5.792469 25 C 10.328735 9.050328 7.007730 6.153477 7.062422 26 C 11.441272 10.018498 8.097797 7.286556 8.287251 27 C 12.703038 11.343861 9.339608 8.545736 9.479466 28 C 12.959989 11.785370 9.625549 8.829254 9.615492 29 C 11.995012 10.981008 8.733584 7.926251 8.588412 30 C 10.654061 9.608271 7.394739 6.553239 7.256778 31 C 14.330735 13.194675 10.999234 10.223308 10.967830 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155677 3.404449 3.747405 2.778408 2.175329 35 H 5.458412 6.302391 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654526 7.955479 6.557262 5.689066 6.847426 38 H 11.415856 9.845790 8.110160 7.328404 8.435427 39 H 13.575843 12.131033 10.206414 9.435254 10.422355 40 H 12.383794 11.525607 9.208686 8.423846 8.950411 41 H 9.942345 9.061695 6.785488 5.939908 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005127 22 C 4.542738 5.742100 6.165860 5.524382 4.314035 23 C 6.509107 7.736564 8.338007 7.848759 6.698773 24 C 6.612699 7.740271 8.114292 7.460825 6.338336 25 C 7.918078 8.963338 9.218852 8.503300 7.447999 26 C 9.070640 10.160509 10.505122 9.842218 8.768890 27 C 10.293128 11.323665 11.579151 10.873463 9.851296 28 C 10.502783 11.427564 11.517013 10.733076 9.795345 29 C 9.532316 10.384469 10.362724 9.524625 8.637418 30 C 8.201823 9.107612 9.154044 8.336023 7.386560 31 C 11.862281 12.741448 12.770145 11.966738 11.077674 32 H 4.597012 4.653191 4.852109 4.853540 4.740924 33 H 3.998327 5.085271 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368908 8.601707 9.281325 8.861154 7.728437 38 H 9.135004 10.296095 10.773664 10.186390 9.068259 39 H 11.194587 12.254198 12.567289 11.893929 10.855607 40 H 9.929287 10.678606 10.518704 9.629457 8.837182 41 H 7.500177 8.329217 8.265386 7.391337 6.490455 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104801 4.159747 3.782086 2.477235 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826873 9.942855 11.273784 33 H 4.648789 5.306275 6.699933 7.282972 8.733569 34 H 3.892987 4.636608 6.310911 6.641696 8.012573 35 H 6.067221 7.165135 9.292822 9.037006 10.083757 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199332 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066317 4.656418 3.408449 40 H 6.954318 6.188700 5.904562 4.627129 3.408401 41 H 4.473341 3.765980 4.049543 2.664150 2.147983 42 H 2.697412 3.880046 6.081431 5.890113 7.081458 43 H 2.828946 3.538333 5.256489 5.446291 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865459 12.852373 11.528240 33 H 9.589470 10.945741 11.504643 10.809027 9.434466 34 H 9.054424 10.332290 10.679870 9.820276 8.468723 35 H 11.375079 12.405018 12.283332 11.103571 9.947078 36 H 6.241202 7.311718 7.303598 6.217310 4.921503 37 H 2.892102 4.220926 5.258381 5.288544 4.298173 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245900 9.402211 9.547361 8.565579 7.282989 43 H 7.731362 8.995333 9.398638 8.628817 7.304439 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066844 4.876002 3.505428 0.000000 35 H 13.494659 5.436338 6.991738 4.274675 0.000000 36 H 8.619625 6.649202 5.427861 4.527122 5.885845 37 H 6.590159 10.691903 7.331810 7.063754 10.222201 38 H 4.581907 12.432679 9.311382 8.993253 11.677588 39 H 2.669250 14.558613 11.667726 11.168305 13.400004 40 H 2.672855 13.185786 11.440797 10.317018 11.195641 41 H 4.600288 10.766889 8.997368 7.879572 9.036732 42 H 10.871581 4.586750 3.835744 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240910 0.000000 39 H 8.311501 4.674708 2.460692 0.000000 40 H 6.547368 6.311433 4.962533 4.303520 0.000000 41 H 4.118555 4.774532 4.300161 4.962437 2.487305 42 H 2.700720 7.058682 8.381364 10.315755 8.934405 43 H 3.403371 6.086122 7.641329 9.793932 9.193239 41 42 43 41 H 0.000000 42 H 6.583065 0.000000 43 H 6.829279 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410386 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159526787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709863936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000046 0.000027 -0.000016 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2062 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2559 1765. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000000015 0.000000046 2 9 -0.000000481 -0.000000444 0.000000209 3 9 -0.000000702 0.000000174 -0.000000075 4 8 0.000000141 0.000000095 -0.000000062 5 1 0.000000235 -0.000000085 0.000000032 6 7 -0.000000271 0.000000572 -0.000000283 7 7 -0.000000553 0.000000524 -0.000000259 8 7 -0.000000288 0.000000509 -0.000000243 9 7 0.000000166 -0.000000019 -0.000000016 10 7 0.000000513 -0.000000487 0.000000229 11 6 -0.000000444 0.000000590 -0.000000275 12 6 0.000000004 0.000000537 -0.000000203 13 6 -0.000000187 0.000000432 -0.000000184 14 6 -0.000000038 0.000000272 -0.000000117 15 6 -0.000000365 -0.000000082 0.000000057 16 6 -0.000000297 -0.000000128 0.000000079 17 6 -0.000000535 -0.000000322 0.000000136 18 6 -0.000000813 -0.000000220 0.000000176 19 6 -0.000000882 -0.000000200 0.000000049 20 6 -0.000000695 0.000000046 -0.000000002 21 6 -0.000000105 0.000000095 -0.000000097 22 6 0.000000139 0.000000007 0.000000010 23 6 0.000000654 -0.000000090 0.000000006 24 6 0.000000425 -0.000000177 0.000000121 25 6 0.000000439 -0.000000192 0.000000088 26 6 0.000000734 -0.000000216 0.000000053 27 6 0.000000727 -0.000000278 0.000000146 28 6 0.000000479 -0.000000353 0.000000168 29 6 0.000000207 -0.000000313 0.000000171 30 6 0.000000201 -0.000000280 0.000000106 31 6 0.000000518 -0.000000449 0.000000149 32 1 -0.000000702 0.000000592 -0.000000260 33 1 0.000000172 0.000000511 -0.000000218 34 1 -0.000000091 -0.000000160 0.000000078 35 1 -0.000001004 -0.000000449 0.000000227 36 1 -0.000000293 0.000000092 -0.000000040 37 1 0.000000900 -0.000000129 0.000000039 38 1 0.000000918 -0.000000156 0.000000064 39 1 0.000000957 -0.000000297 0.000000115 40 1 0.000000008 -0.000000383 0.000000175 41 1 -0.000000021 -0.000000233 0.000000108 42 1 -0.000000358 0.000000518 -0.000000242 43 1 0.000000036 0.000000592 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001004 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000019 Search for a local minimum. Step number 165 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 4.55D-12 DEPred=-5.33D-12 R=-8.53D-01 Trust test=-8.53D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.43517545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 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-0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00006 -0.00006 -2.96715 D80 0.17260 -0.00000 0.00000 -0.00006 -0.00006 0.17255 D81 0.19367 -0.00000 0.00000 -0.00006 -0.00006 0.19361 D82 -2.94982 -0.00000 0.00000 -0.00006 -0.00006 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.249715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083852 7.408573 1.301461 3 9 0 3.023832 10.139020 4.855564 4 8 0 2.705935 5.902438 5.080489 5 1 0 1.753015 5.744100 5.047657 6 7 0 4.790334 6.209173 1.518908 7 7 0 4.790068 8.214304 2.570605 8 7 0 4.681795 7.206352 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112506 9.178046 15.967686 11 6 0 4.855792 7.563851 1.423995 12 6 0 4.670882 6.022922 2.818361 13 6 0 4.425368 7.483160 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313787 7.389140 3.191954 17 6 0 0.638641 8.094475 2.203744 18 6 0 0.638866 9.495147 2.177032 19 6 0 1.427168 10.145324 3.095523 20 6 0 2.153018 9.479378 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215210 6.443636 12.212618 27 6 0 0.857570 6.921028 13.464283 28 6 0 0.557676 8.280376 13.629491 29 6 0 0.622601 9.153164 12.534089 30 6 0 0.980714 8.665586 11.286993 31 6 0 0.188209 8.776324 14.918940 32 1 0 4.962238 8.086613 0.483646 33 1 0 4.574583 5.079721 3.334965 34 1 0 1.295451 6.306348 3.159614 35 1 0 -0.023184 10.010596 1.482537 36 1 0 2.585218 8.898026 6.640208 37 1 0 1.578062 4.605296 10.009648 38 1 0 1.460572 5.391808 12.104689 39 1 0 0.812911 6.251902 14.317327 40 1 0 0.390686 10.204688 12.668843 41 1 0 1.034928 9.330072 10.431281 42 1 0 4.729541 8.509738 5.044906 43 1 0 5.000990 6.799686 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165620 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024294 5.449541 4.138075 4.679067 7 N 6.491400 5.100493 3.470614 3.998482 4.632644 8 N 5.317813 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746680 4.761307 4.199634 4.222803 10 N 9.350054 14.772610 11.586170 11.713422 11.598240 11 C 7.237126 4.943603 4.665108 4.555451 5.105845 12 C 5.580283 5.179625 4.879061 2.998793 3.682588 13 C 4.263134 5.739336 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060672 4.853058 19 C 6.759372 3.604393 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524873 6.629816 4.442439 4.359703 24 C 2.562703 8.665295 6.088162 4.896626 4.846889 25 C 3.993160 9.902530 7.084262 6.353100 6.278002 26 C 4.687197 11.030504 8.429307 7.306327 7.219089 27 C 6.065418 12.208940 9.442363 8.645344 8.545558 28 C 6.766602 12.375456 9.301520 9.129898 9.028255 29 C 6.313871 11.389233 8.105405 8.394264 8.303386 30 C 5.003752 10.120485 6.907143 7.009427 6.932592 31 C 8.190934 13.688699 10.543682 10.554301 10.444387 32 H 8.269706 5.156703 5.204177 5.567090 6.051171 33 H 5.038793 5.591039 5.505775 2.686180 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148639 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151799 2.217522 3.379474 3.629881 37 H 2.431805 9.298002 7.699152 5.220276 5.094000 38 H 4.398594 11.097852 8.805090 7.151996 7.071868 39 H 6.757446 13.097894 10.465315 9.435298 9.331047 40 H 7.149427 11.715836 8.245308 9.025123 8.935058 41 H 4.950279 9.396672 5.974844 6.570534 6.508322 42 H 4.901829 6.196345 2.366401 3.300646 4.063061 43 H 3.913210 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080819 16 C 4.034573 3.626500 3.383945 5.632830 12.978976 17 C 4.610847 4.169327 4.327233 6.712178 13.826946 18 C 5.335301 4.362103 4.820893 6.961690 13.814748 19 C 5.412012 3.913244 4.400702 6.210325 12.999953 20 C 4.899347 3.272984 3.448522 5.075146 12.145057 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896438 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858038 25 C 10.272619 9.277849 8.369647 2.435455 5.388488 26 C 11.277939 10.434716 9.440942 3.712328 4.831186 27 C 12.596243 11.653726 10.710044 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592703 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523143 8.776180 2.830226 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862067 4.024870 3.517128 5.827881 13.201351 35 H 6.133685 5.251472 5.824787 7.895453 14.509330 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218664 8.870247 7.696737 3.344740 7.698459 38 H 11.127180 10.485742 9.398114 4.066493 5.633198 39 H 13.402285 12.556046 11.561430 5.818870 3.484595 40 H 12.634955 11.193329 10.588984 4.856643 3.491354 41 H 10.162356 8.782725 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573796 2.535532 1.567352 0.000000 16 C 3.962575 3.643653 3.527634 2.561685 1.397339 17 C 4.321334 4.574719 4.660745 3.838275 2.404175 18 C 4.698876 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578956 2.564514 3.640910 23 C 8.806898 7.218523 5.641431 4.738769 5.883231 24 C 8.974043 7.624611 5.689305 4.788991 5.792462 25 C 10.328739 9.050336 7.007738 6.153478 7.062414 26 C 11.441289 10.018520 8.097824 7.286562 8.287240 27 C 12.703052 11.343880 9.339630 8.545741 9.479455 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.995000 10.981001 8.733570 7.926245 8.588406 30 C 10.654050 9.608264 7.394724 6.553234 7.256774 31 C 14.330735 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155685 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302399 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557273 5.689066 6.847417 38 H 11.415888 9.845825 8.110206 7.328418 8.435416 39 H 13.575865 12.131059 10.206447 9.435262 10.422342 40 H 12.383772 11.525591 9.208658 8.423836 8.950406 41 H 9.942321 9.061676 6.785454 5.939897 6.499672 42 H 3.744548 3.338442 1.088057 2.179313 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031891 4.286616 3.005126 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509092 7.736545 8.337988 7.848746 6.698765 24 C 6.612686 7.740255 8.114275 7.460812 6.338329 25 C 7.918065 8.963320 9.218832 8.503285 7.447990 26 C 9.070616 10.160475 10.505088 9.842196 8.768882 27 C 10.293105 11.323632 11.579118 10.873440 9.851285 28 C 10.502770 11.427546 11.516991 10.733057 9.795333 29 C 9.532314 10.384465 10.362715 9.524612 8.637406 30 C 8.201823 9.107611 9.154039 8.336013 7.386550 31 C 11.862268 12.741429 12.770122 11.966719 11.077662 32 H 4.597020 4.653201 4.852119 4.853546 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368893 8.601687 9.281304 8.861140 7.728429 38 H 9.134972 10.296052 10.773623 10.186367 9.068253 39 H 11.194557 12.254156 12.567247 11.893903 10.855596 40 H 9.929293 10.678613 10.518705 9.629448 8.837170 41 H 7.500189 8.329232 8.265395 7.391335 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544523 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699945 7.282982 8.733579 34 H 3.892985 4.636601 6.310897 6.641685 8.012562 35 H 6.067216 7.165123 9.292799 9.036984 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722698 2.742882 2.165586 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408401 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880051 6.081442 5.890122 7.081466 43 H 2.828948 3.538343 5.256508 5.446306 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422092 13.663960 13.865458 12.852360 11.528228 33 H 9.589493 10.945761 11.504651 10.809024 9.434462 34 H 9.054400 10.332268 10.679860 9.820279 8.468727 35 H 11.375037 12.404975 12.283304 11.103560 9.947071 36 H 6.241210 7.311723 7.303595 6.217299 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245931 9.402237 9.547364 8.565560 7.282969 43 H 7.731401 8.995367 9.398648 8.628804 7.304424 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066835 4.876010 3.505435 0.000000 35 H 13.494630 5.436352 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527121 5.885843 37 H 6.590167 10.691909 7.331822 7.063739 10.222176 38 H 4.581906 12.432709 9.311419 8.993220 11.677536 39 H 2.669250 14.558633 11.667753 11.168275 13.399950 40 H 2.672855 13.185763 11.440785 10.317029 11.195642 41 H 4.600288 10.766866 8.997353 7.879589 9.036744 42 H 10.871582 4.586750 3.835744 4.494688 6.126291 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589305 2.240892 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547349 6.311447 4.962533 4.303520 0.000000 41 H 4.118532 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058693 8.381418 10.315794 8.934368 43 H 3.403369 6.086140 7.641394 9.793980 9.193208 41 42 43 41 H 0.000000 42 H 6.583020 0.000000 43 H 6.829240 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159567470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709905116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000053 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1193 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 0.000000023 -0.000000041 2 9 -0.000000489 -0.000000438 0.000000212 3 9 -0.000000688 0.000000222 -0.000000038 4 8 0.000000235 0.000000173 -0.000000041 5 1 0.000000145 -0.000000087 0.000000031 6 7 -0.000000163 0.000000554 -0.000000223 7 7 -0.000000506 0.000000569 -0.000000220 8 7 -0.000000195 0.000000556 -0.000000228 9 7 0.000000133 -0.000000061 0.000000071 10 7 0.000000528 -0.000000510 0.000000188 11 6 -0.000000575 0.000000531 -0.000000231 12 6 -0.000000126 0.000000520 -0.000000273 13 6 -0.000000168 0.000000499 -0.000000241 14 6 -0.000000147 0.000000051 -0.000000062 15 6 -0.000000370 0.000000035 -0.000000051 16 6 -0.000000306 -0.000000188 0.000000090 17 6 -0.000000525 -0.000000226 0.000000169 18 6 -0.000000839 -0.000000349 0.000000142 19 6 -0.000000911 -0.000000141 0.000000056 20 6 -0.000000659 -0.000000043 -0.000000020 21 6 -0.000000051 0.000000085 0.000000010 22 6 0.000000194 -0.000000032 -0.000000020 23 6 0.000000674 -0.000000119 0.000000050 24 6 0.000000427 -0.000000078 -0.000000051 25 6 0.000000454 -0.000000206 0.000000102 26 6 0.000000720 -0.000000202 0.000000116 27 6 0.000000775 -0.000000327 0.000000085 28 6 0.000000492 -0.000000364 0.000000140 29 6 0.000000197 -0.000000330 0.000000117 30 6 0.000000180 -0.000000236 0.000000101 31 6 0.000000474 -0.000000389 0.000000274 32 1 -0.000000697 0.000000595 -0.000000254 33 1 0.000000189 0.000000489 -0.000000244 34 1 -0.000000084 -0.000000163 0.000000073 35 1 -0.000000982 -0.000000426 0.000000210 36 1 -0.000000294 0.000000091 -0.000000026 37 1 0.000000899 -0.000000126 0.000000047 38 1 0.000000945 -0.000000162 0.000000057 39 1 0.000000965 -0.000000300 0.000000134 40 1 -0.000000007 -0.000000367 0.000000179 41 1 -0.000000034 -0.000000244 0.000000109 42 1 -0.000000366 0.000000546 -0.000000226 43 1 0.000000027 0.000000574 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000982 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000018 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -3.00D-11 DEPred=-7.25D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.89656894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00005 0.00005 -2.96710 D80 0.17255 0.00000 0.00000 0.00005 0.00005 0.17259 D81 0.19361 0.00000 0.00000 0.00005 0.00005 0.19366 D82 -2.94988 0.00000 0.00000 0.00005 0.00005 -2.94983 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.975149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320776 7.767731 2 9 0 -0.083841 7.408599 1.301445 3 9 0 3.023845 10.139020 4.855567 4 8 0 2.705914 5.902440 5.080487 5 1 0 1.752993 5.744110 5.047656 6 7 0 4.790324 6.209159 1.518913 7 7 0 4.790075 8.214289 2.570610 8 7 0 4.681791 7.206337 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112505 9.178037 15.967691 11 6 0 4.855794 7.563836 1.424000 12 6 0 4.670868 6.022908 2.818365 13 6 0 4.425362 7.483147 4.851302 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313789 7.389154 3.191946 17 6 0 0.638654 8.094495 2.203732 18 6 0 0.638891 9.495167 2.177020 19 6 0 1.427192 10.145337 3.095517 20 6 0 2.153031 9.479385 4.039607 21 6 0 2.572273 7.821419 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215269 6.443646 12.212629 27 6 0 0.857629 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622547 9.153152 12.534083 30 6 0 0.980660 8.665576 11.286985 31 6 0 0.188210 8.776317 14.918944 32 1 0 4.962247 8.086597 0.483652 33 1 0 4.574560 5.079707 3.334968 34 1 0 1.295444 6.306362 3.159606 35 1 0 -0.023150 10.010622 1.482520 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460679 5.391829 12.104706 39 1 0 0.813014 6.251916 14.317348 40 1 0 0.390588 10.204666 12.668830 41 1 0 1.034832 9.330056 10.431266 42 1 0 4.729541 8.509723 5.044911 43 1 0 5.000976 6.799669 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825977 5.024284 5.449543 4.138073 4.679068 7 N 6.491395 5.100487 3.470618 3.998482 4.632646 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222802 10 N 9.350052 14.772626 11.586176 11.713421 11.598237 11 C 7.237121 4.943593 4.665111 4.555450 5.105846 12 C 5.580275 5.179618 4.879063 2.998792 3.682589 13 C 4.263126 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669617 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665311 6.088161 4.896624 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687197 11.030538 8.429300 7.306325 7.219095 27 C 6.065417 12.208973 9.442358 8.645342 8.545563 28 C 6.766600 12.375473 9.301524 9.129896 9.028252 29 C 6.313869 11.389232 8.105416 8.394262 8.303377 30 C 5.003750 10.120482 6.907154 7.009425 6.932582 31 C 8.190932 13.688716 10.543687 10.554299 10.444384 32 H 8.269701 5.156691 5.204179 5.567088 6.051173 33 H 5.038784 5.591033 5.505777 2.686180 3.366894 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148652 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151800 2.217521 3.379474 3.629878 37 H 2.431807 9.298021 7.699152 5.220276 5.094003 38 H 4.398593 11.097899 8.805074 7.151992 7.071881 39 H 6.757445 13.097938 10.465306 9.435295 9.331056 40 H 7.149425 11.715823 8.245328 9.025123 8.935043 41 H 4.950277 9.396651 5.974865 6.570533 6.508304 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670261 12.080827 16 C 4.034566 3.626496 3.383942 5.632837 12.978986 17 C 4.610839 4.169322 4.327230 6.712188 13.826961 18 C 5.335293 4.362097 4.820890 6.961701 13.814766 19 C 5.412008 3.913241 4.400700 6.210334 12.999969 20 C 4.899346 3.272983 3.448522 5.075151 12.145067 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697833 5.793037 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765168 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434699 9.440923 3.712325 4.831186 27 C 12.596231 11.653713 10.710029 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139664 10.840689 10.125600 4.214261 3.511493 30 C 10.768601 9.523156 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862060 4.024866 3.517125 5.827887 13.201359 35 H 6.133676 5.251465 5.824783 7.895466 14.509354 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127155 10.485711 9.398081 4.066485 5.633199 39 H 13.402267 12.556025 11.561406 5.818867 3.484594 40 H 12.634968 11.193352 10.589005 4.856649 3.491354 41 H 10.162370 8.782750 8.145462 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966585 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643648 3.527632 2.561685 1.397339 17 C 4.321326 4.574713 4.660743 3.838275 2.404175 18 C 4.698867 5.359547 5.053451 4.369562 2.803364 19 C 4.605803 5.252872 4.377106 3.836530 2.391772 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974038 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018502 8.097802 7.286557 8.287249 27 C 12.703040 11.343865 9.339612 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995009 10.981007 8.733581 7.926250 8.588411 30 C 10.654059 9.608270 7.394737 6.553238 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155678 3.404450 3.747405 2.778408 2.175329 35 H 5.458414 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654527 7.955482 6.557265 5.689066 6.847424 38 H 11.415862 9.845797 8.110168 7.328407 8.435425 39 H 13.575847 12.131038 10.206420 9.435255 10.422353 40 H 12.383790 11.525604 9.208681 8.423844 8.950410 41 H 9.942340 9.061692 6.785482 5.939906 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165858 5.524380 4.314034 23 C 6.509104 7.736560 8.338003 7.848757 6.698771 24 C 6.612696 7.740268 8.114289 7.460822 6.338335 25 C 7.918075 8.963335 9.218848 8.503297 7.447997 26 C 9.070635 10.160502 10.505115 9.842214 8.768889 27 C 10.293124 11.323659 11.579145 10.873459 9.851294 28 C 10.502780 11.427560 11.517009 10.733072 9.795342 29 C 9.532315 10.384467 10.362722 9.524622 8.637415 30 C 8.201823 9.107611 9.154043 8.336021 7.386558 31 C 11.862278 12.741444 12.770141 11.966734 11.077672 32 H 4.597013 4.653192 4.852110 4.853541 4.740924 33 H 3.998328 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368905 8.601703 9.281321 8.861151 7.728436 38 H 9.134998 10.296087 10.773656 10.186386 9.068258 39 H 11.194582 12.254190 12.567281 11.893924 10.855605 40 H 9.929287 10.678606 10.518703 9.629455 8.837179 41 H 7.500179 8.329219 8.265386 7.391336 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930749 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306277 6.699935 7.282975 8.733572 34 H 3.892987 4.636607 6.310908 6.641694 8.012571 35 H 6.067220 7.165133 9.292817 9.037001 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188699 5.904563 4.627130 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538335 5.256493 5.446294 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663950 13.865459 12.852370 11.528237 33 H 9.589475 10.945745 11.504645 10.809027 9.434466 34 H 9.054419 10.332286 10.679868 9.820276 8.468724 35 H 11.375071 12.405010 12.283326 11.103568 9.947076 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220926 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245906 9.402216 9.547361 8.565576 7.282986 43 H 7.731370 8.995340 9.398640 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876003 3.505430 0.000000 35 H 13.494653 5.436339 6.991739 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527122 5.885845 37 H 6.590161 10.691905 7.331813 7.063751 10.222196 38 H 4.581907 12.432685 9.311390 8.993247 11.677578 39 H 2.669250 14.558617 11.667731 11.168299 13.399994 40 H 2.672855 13.185782 11.440795 10.317019 11.195640 41 H 4.600288 10.766885 8.997366 7.879574 9.036733 42 H 10.871581 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547364 6.311436 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381374 10.315762 8.934399 43 H 3.403371 6.086126 7.641341 9.793942 9.193234 41 42 43 41 H 0.000000 42 H 6.583057 0.000000 43 H 6.829273 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159469447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709806680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000044 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1196 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000000012 0.000000029 2 9 -0.000000477 -0.000000443 0.000000211 3 9 -0.000000712 0.000000167 -0.000000078 4 8 0.000000127 0.000000074 -0.000000071 5 1 0.000000249 -0.000000069 0.000000033 6 7 -0.000000266 0.000000560 -0.000000270 7 7 -0.000000553 0.000000545 -0.000000258 8 7 -0.000000281 0.000000505 -0.000000247 9 7 0.000000160 -0.000000066 0.000000018 10 7 0.000000514 -0.000000486 0.000000229 11 6 -0.000000448 0.000000590 -0.000000267 12 6 -0.000000008 0.000000524 -0.000000210 13 6 -0.000000175 0.000000445 -0.000000189 14 6 -0.000000062 0.000000233 -0.000000094 15 6 -0.000000337 -0.000000074 0.000000082 16 6 -0.000000319 -0.000000145 0.000000046 17 6 -0.000000556 -0.000000358 0.000000126 18 6 -0.000000832 -0.000000270 0.000000141 19 6 -0.000000852 -0.000000113 0.000000094 20 6 -0.000000660 0.000000051 0.000000020 21 6 -0.000000112 0.000000088 -0.000000074 22 6 0.000000144 0.000000021 0.000000012 23 6 0.000000653 -0.000000050 0.000000016 24 6 0.000000424 -0.000000156 0.000000106 25 6 0.000000447 -0.000000200 0.000000067 26 6 0.000000737 -0.000000209 0.000000034 27 6 0.000000736 -0.000000313 0.000000129 28 6 0.000000491 -0.000000362 0.000000124 29 6 0.000000215 -0.000000301 0.000000132 30 6 0.000000200 -0.000000292 0.000000109 31 6 0.000000495 -0.000000423 0.000000219 32 1 -0.000000703 0.000000594 -0.000000263 33 1 0.000000174 0.000000517 -0.000000223 34 1 -0.000000088 -0.000000169 0.000000083 35 1 -0.000001018 -0.000000431 0.000000211 36 1 -0.000000293 0.000000096 -0.000000040 37 1 0.000000902 -0.000000119 0.000000033 38 1 0.000000920 -0.000000152 0.000000063 39 1 0.000000957 -0.000000299 0.000000124 40 1 0.000000004 -0.000000380 0.000000179 41 1 -0.000000024 -0.000000238 0.000000116 42 1 -0.000000357 0.000000527 -0.000000243 43 1 0.000000030 0.000000592 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001018 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000016 Search for a local minimum. Step number 167 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.59D-11 DEPred=-4.98D-12 R=-5.21D+00 Trust test=-5.21D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.46470940D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00005 -0.00005 -2.96715 D80 0.17259 -0.00000 0.00000 -0.00005 -0.00005 0.17255 D81 0.19366 -0.00000 0.00000 -0.00005 -0.00005 0.19361 D82 -2.94983 -0.00000 0.00000 -0.00005 -0.00005 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.096805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083852 7.408572 1.301461 3 9 0 3.023831 10.139020 4.855564 4 8 0 2.705935 5.902438 5.080489 5 1 0 1.753015 5.744100 5.047657 6 7 0 4.790334 6.209173 1.518909 7 7 0 4.790068 8.214304 2.570605 8 7 0 4.681796 7.206352 3.464336 9 7 0 1.891365 7.702490 8.786325 10 7 0 -0.112505 9.178046 15.967686 11 6 0 4.855792 7.563851 1.423995 12 6 0 4.670883 6.022923 2.818361 13 6 0 4.425368 7.483160 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069766 8.089609 4.135561 16 6 0 1.313788 7.389140 3.191954 17 6 0 0.638642 8.094474 2.203744 18 6 0 0.638866 9.495147 2.177031 19 6 0 1.427168 10.145323 3.095523 20 6 0 2.153018 9.479378 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215209 6.443636 12.212617 27 6 0 0.857569 6.921027 13.464283 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622602 9.153165 12.534090 30 6 0 0.980715 8.665586 11.286993 31 6 0 0.188210 8.776324 14.918940 32 1 0 4.962237 8.086613 0.483646 33 1 0 4.574584 5.079721 3.334965 34 1 0 1.295451 6.306348 3.159614 35 1 0 -0.023184 10.010596 1.482536 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578061 4.605296 10.009648 38 1 0 1.460570 5.391808 12.104688 39 1 0 0.812909 6.251902 14.317327 40 1 0 0.390688 10.204688 12.668844 41 1 0 1.034929 9.330073 10.431282 42 1 0 4.729540 8.509739 5.044906 43 1 0 5.000990 6.799687 5.480927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825984 5.024294 5.449541 4.138075 4.679067 7 N 6.491400 5.100493 3.470615 3.998482 4.632644 8 N 5.317813 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746681 4.761307 4.199634 4.222803 10 N 9.350054 14.772611 11.586170 11.713423 11.598240 11 C 7.237126 4.943602 4.665109 4.555451 5.105844 12 C 5.580283 5.179625 4.879061 2.998793 3.682588 13 C 4.263134 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536467 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604393 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669619 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524872 6.629816 4.442439 4.359703 24 C 2.562703 8.665295 6.088161 4.896626 4.846889 25 C 3.993160 9.902530 7.084262 6.353100 6.278002 26 C 4.687197 11.030503 8.429307 7.306327 7.219089 27 C 6.065418 12.208940 9.442363 8.645344 8.545558 28 C 6.766602 12.375457 9.301520 9.129898 9.028256 29 C 6.313871 11.389233 8.105404 8.394264 8.303387 30 C 5.003752 10.120486 6.907142 7.009427 6.932593 31 C 8.190934 13.688700 10.543682 10.554301 10.444387 32 H 8.269706 5.156702 5.204177 5.567089 6.051171 33 H 5.038793 5.591039 5.505775 2.686180 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148639 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151799 2.217522 3.379475 3.629881 37 H 2.431805 9.298002 7.699152 5.220276 5.094000 38 H 4.398594 11.097851 8.805090 7.151996 7.071868 39 H 6.757446 13.097894 10.465315 9.435298 9.331047 40 H 7.149427 11.715837 8.245308 9.025123 8.935058 41 H 4.950279 9.396673 5.974844 6.570534 6.508323 42 H 4.901829 6.196345 2.366401 3.300646 4.063061 43 H 3.913211 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125964 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140808 2.837848 4.670256 12.080819 16 C 4.034572 3.626499 3.383945 5.632830 12.978977 17 C 4.610847 4.169327 4.327233 6.712179 13.826947 18 C 5.335300 4.362102 4.820893 6.961690 13.814748 19 C 5.412012 3.913244 4.400702 6.210325 12.999954 20 C 4.899347 3.272984 3.448522 5.075146 12.145057 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858039 25 C 10.272618 9.277849 8.369647 2.435455 5.388489 26 C 11.277939 10.434716 9.440942 3.712328 4.831187 27 C 12.596243 11.653726 10.710044 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523143 8.776179 2.830226 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862067 4.024869 3.517128 5.827881 13.201352 35 H 6.133685 5.251472 5.824787 7.895453 14.509331 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218664 8.870247 7.696737 3.344740 7.698459 38 H 11.127180 10.485742 9.398114 4.066493 5.633198 39 H 13.402285 12.556046 11.561430 5.818870 3.484595 40 H 12.634954 11.193329 10.588984 4.856643 3.491355 41 H 10.162355 8.782725 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627146 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962575 3.643653 3.527633 2.561685 1.397339 17 C 4.321334 4.574718 4.660745 3.838275 2.404175 18 C 4.698875 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578956 2.564514 3.640910 23 C 8.806898 7.218523 5.641431 4.738769 5.883230 24 C 8.974043 7.624611 5.689305 4.788991 5.792462 25 C 10.328739 9.050335 7.007738 6.153478 7.062414 26 C 11.441289 10.018519 8.097824 7.286562 8.287240 27 C 12.703052 11.343879 9.339630 8.545741 9.479455 28 C 12.959990 11.785376 9.625553 8.829253 9.615483 29 C 11.995000 10.981001 8.733569 7.926245 8.588406 30 C 10.654050 9.608264 7.394724 6.553233 7.256774 31 C 14.330735 13.194680 10.999236 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155684 3.404456 3.747407 2.778408 2.175329 35 H 5.458424 6.302398 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557273 5.689066 6.847416 38 H 11.415888 9.845825 8.110206 7.328418 8.435416 39 H 13.575865 12.131059 10.206447 9.435262 10.422342 40 H 12.383771 11.525590 9.208658 8.423836 8.950407 41 H 9.942321 9.061675 6.785454 5.939897 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509092 7.736545 8.337988 7.848745 6.698765 24 C 6.612686 7.740255 8.114275 7.460812 6.338329 25 C 7.918065 8.963321 9.218832 8.503285 7.447990 26 C 9.070616 10.160475 10.505088 9.842196 8.768881 27 C 10.293105 11.323632 11.579118 10.873440 9.851285 28 C 10.502770 11.427546 11.516991 10.733057 9.795333 29 C 9.532315 10.384466 10.362716 9.524613 8.637407 30 C 8.201824 9.107612 9.154039 8.336014 7.386550 31 C 11.862268 12.741429 12.770123 11.966719 11.077662 32 H 4.597019 4.653201 4.852119 4.853546 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368893 8.601687 9.281304 8.861139 7.728429 38 H 9.134972 10.296051 10.773623 10.186367 9.068253 39 H 11.194557 12.254156 12.567247 11.893903 10.855596 40 H 9.929293 10.678614 10.518706 9.629449 8.837170 41 H 7.500190 8.329233 8.265396 7.391335 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225875 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699945 7.282982 8.733578 34 H 3.892985 4.636601 6.310897 6.641685 8.012563 35 H 6.067216 7.165123 9.292799 9.036984 10.083733 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722698 2.742882 2.165586 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408402 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880051 6.081443 5.890122 7.081466 43 H 2.828948 3.538343 5.256508 5.446306 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422092 13.663960 13.865458 12.852360 11.528228 33 H 9.589493 10.945761 11.504651 10.809024 9.434462 34 H 9.054400 10.332268 10.679860 9.820279 8.468728 35 H 11.375037 12.404975 12.283304 11.103561 9.947071 36 H 6.241210 7.311723 7.303595 6.217298 4.921491 37 H 2.892097 4.220926 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245932 9.402237 9.547364 8.565559 7.282968 43 H 7.731401 8.995367 9.398647 8.628803 7.304423 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066835 4.876009 3.505435 0.000000 35 H 13.494631 5.436352 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527122 5.885843 37 H 6.590167 10.691909 7.331822 7.063739 10.222176 38 H 4.581906 12.432709 9.311418 8.993219 11.677535 39 H 2.669250 14.558633 11.667753 11.168275 13.399950 40 H 2.672855 13.185763 11.440785 10.317030 11.195643 41 H 4.600288 10.766865 8.997352 7.879590 9.036745 42 H 10.871582 4.586750 3.835744 4.494688 6.126291 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589305 2.240892 0.000000 39 H 8.311511 4.674704 2.460690 0.000000 40 H 6.547349 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058693 8.381419 10.315794 8.934367 43 H 3.403369 6.086140 7.641394 9.793980 9.193208 41 42 43 41 H 0.000000 42 H 6.583019 0.000000 43 H 6.829239 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410378 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159642501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709980137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000045 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3229 1779. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 0.000000021 -0.000000060 2 9 -0.000000490 -0.000000438 0.000000210 3 9 -0.000000741 0.000000177 -0.000000092 4 8 0.000000218 0.000000146 -0.000000042 5 1 0.000000174 -0.000000071 0.000000033 6 7 -0.000000175 0.000000541 -0.000000218 7 7 -0.000000505 0.000000582 -0.000000230 8 7 -0.000000202 0.000000534 -0.000000220 9 7 0.000000131 -0.000000103 0.000000070 10 7 0.000000520 -0.000000503 0.000000209 11 6 -0.000000565 0.000000546 -0.000000237 12 6 -0.000000117 0.000000516 -0.000000274 13 6 -0.000000148 0.000000498 -0.000000231 14 6 -0.000000166 0.000000025 -0.000000032 15 6 -0.000000366 0.000000100 -0.000000045 16 6 -0.000000313 -0.000000188 0.000000082 17 6 -0.000000544 -0.000000263 0.000000148 18 6 -0.000000840 -0.000000352 0.000000136 19 6 -0.000000869 -0.000000125 0.000000105 20 6 -0.000000619 -0.000000011 0.000000012 21 6 -0.000000065 0.000000090 0.000000037 22 6 0.000000205 0.000000003 -0.000000056 23 6 0.000000669 -0.000000091 0.000000060 24 6 0.000000425 -0.000000058 -0.000000017 25 6 0.000000456 -0.000000187 0.000000073 26 6 0.000000723 -0.000000194 0.000000124 27 6 0.000000768 -0.000000278 0.000000109 28 6 0.000000488 -0.000000345 0.000000137 29 6 0.000000191 -0.000000365 0.000000137 30 6 0.000000167 -0.000000238 0.000000140 31 6 0.000000504 -0.000000428 0.000000180 32 1 -0.000000697 0.000000595 -0.000000257 33 1 0.000000187 0.000000499 -0.000000244 34 1 -0.000000082 -0.000000173 0.000000072 35 1 -0.000000994 -0.000000415 0.000000197 36 1 -0.000000292 0.000000077 -0.000000035 37 1 0.000000896 -0.000000141 0.000000054 38 1 0.000000951 -0.000000168 0.000000059 39 1 0.000000972 -0.000000297 0.000000124 40 1 -0.000000007 -0.000000390 0.000000173 41 1 -0.000000039 -0.000000251 0.000000114 42 1 -0.000000367 0.000000546 -0.000000228 43 1 0.000000022 0.000000580 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000994 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000022 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.59D-11 DEPred=-5.10D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.13726069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285729D-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 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00001 -0.00001 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00001 -0.00001 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00001 0.00001 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00008 0.00008 -2.96707 D80 0.17255 0.00000 0.00000 0.00008 0.00008 0.17263 D81 0.19361 0.00000 0.00000 0.00009 0.00009 0.19370 D82 -2.94988 0.00000 0.00000 0.00009 0.00009 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.498516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190890 5.320777 7.767730 2 9 0 -0.083833 7.408619 1.301434 3 9 0 3.023855 10.139019 4.855569 4 8 0 2.705898 5.902441 5.080486 5 1 0 1.752976 5.744117 5.047656 6 7 0 4.790317 6.209148 1.518916 7 7 0 4.790080 8.214277 2.570614 8 7 0 4.681788 7.206326 3.464344 9 7 0 1.891358 7.702494 8.786326 10 7 0 -0.112506 9.178029 15.967694 11 6 0 4.855797 7.563825 1.424004 12 6 0 4.670858 6.022898 2.818368 13 6 0 4.425357 7.483138 4.851305 14 6 0 2.925393 7.294826 5.180925 15 6 0 2.069769 8.089622 4.135554 16 6 0 1.313789 7.389164 3.191940 17 6 0 0.638662 8.094510 2.203724 18 6 0 0.638908 9.495182 2.177012 19 6 0 1.427210 10.145346 3.095512 20 6 0 2.153041 9.479390 4.039605 21 6 0 2.572267 7.821420 6.510673 22 6 0 2.210259 7.097099 7.635760 23 6 0 1.754865 5.480951 9.399413 24 6 0 1.646970 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215312 6.443653 12.212638 27 6 0 0.857672 6.921040 13.464305 28 6 0 0.557678 8.280368 13.629497 29 6 0 0.622506 9.153143 12.534078 30 6 0 0.980621 8.665569 11.286980 31 6 0 0.188210 8.776311 14.918947 32 1 0 4.962255 8.086585 0.483656 33 1 0 4.574542 5.079697 3.334971 34 1 0 1.295438 6.306373 3.159600 35 1 0 -0.023125 10.010641 1.482509 36 1 0 2.585212 8.898029 6.640207 37 1 0 1.578048 4.605303 10.009651 38 1 0 1.460758 5.391844 12.104719 39 1 0 0.813091 6.251927 14.317363 40 1 0 0.390515 10.204651 12.668820 41 1 0 1.034760 9.330045 10.431255 42 1 0 4.729542 8.509712 5.044915 43 1 0 5.000965 6.799655 5.480937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165643 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578995 0.966543 0.000000 6 N 6.825973 5.024279 5.449544 4.138073 4.679070 7 N 6.491391 5.100484 3.470620 3.998482 4.632648 8 N 5.317800 5.237389 3.644851 2.866386 3.636326 9 N 2.607649 7.746699 4.761307 4.199633 4.222800 10 N 9.350050 14.772638 11.586181 11.713420 11.598234 11 C 7.237117 4.943588 4.665113 4.555449 5.105848 12 C 5.580269 5.179614 4.879064 2.998792 3.682591 13 C 4.263119 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097587 2.351114 3.640562 2.777575 2.518481 17 C 6.407899 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604392 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861864 2.883500 2.397034 2.669615 22 C 1.781323 6.744152 4.200557 2.863965 2.956003 23 C 1.696514 8.524903 6.629815 4.442437 4.359707 24 C 2.562702 8.665322 6.088161 4.896623 4.846888 25 C 3.993158 9.902558 7.084264 6.353098 6.278000 26 C 4.687196 11.030562 8.429295 7.306323 7.219100 27 C 6.065416 12.208997 9.442355 8.645341 8.545566 28 C 6.766599 12.375484 9.301527 9.129895 9.028250 29 C 6.313868 11.389231 8.105426 8.394262 8.303369 30 C 5.003749 10.120480 6.907163 7.009425 6.932574 31 C 8.190931 13.688727 10.543691 10.554298 10.444381 32 H 8.269697 5.156685 5.204181 5.567088 6.051175 33 H 5.038777 5.591029 5.505778 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148662 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151800 2.217521 3.379474 3.629875 37 H 2.431807 9.298036 7.699152 5.220276 5.094006 38 H 4.398593 11.097933 8.805062 7.151989 7.071890 39 H 6.757445 13.097970 10.465300 9.435294 9.331063 40 H 7.149423 11.715813 8.245343 9.025122 8.935033 41 H 4.950275 9.396636 5.974881 6.570533 6.508291 42 H 4.901814 6.196341 2.366403 3.300646 4.063062 43 H 3.913187 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029607 0.000000 10 N 15.544102 14.298459 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670265 12.080832 16 C 4.034563 3.626494 3.383940 5.632843 12.978993 17 C 4.610834 4.169319 4.327228 6.712195 13.826972 18 C 5.335289 4.362094 4.820888 6.961709 13.814780 19 C 5.412006 3.913239 4.400699 6.210340 12.999981 20 C 4.899345 3.272983 3.448522 5.075155 12.145075 21 C 5.695332 4.538403 3.756133 2.378313 9.923893 22 C 6.697831 5.793036 4.849855 1.338656 8.896439 23 C 8.476229 7.957141 6.838775 2.308628 7.765165 24 C 8.852582 7.979639 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388487 26 C 11.277914 10.434687 9.440909 3.712322 4.831186 27 C 12.596222 11.653703 10.710017 4.854139 3.507450 28 C 12.995050 11.841304 11.022348 5.056574 2.592704 29 C 12.139668 10.840699 10.125608 4.214264 3.511493 30 C 10.768605 9.523165 8.776198 2.830235 4.833904 31 C 14.398977 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617840 14.083695 34 H 3.862056 4.024864 3.517123 5.827892 13.201364 35 H 6.133670 5.251461 5.824780 7.895475 14.509370 36 H 6.190330 4.678733 4.164564 2.552755 9.713810 37 H 9.218653 8.870238 7.696724 3.344740 7.698447 38 H 11.127137 10.485689 9.398056 4.066480 5.633199 39 H 13.402253 12.556009 11.561389 5.818864 3.484594 40 H 12.634978 11.193370 10.589020 4.856653 3.491354 41 H 10.162381 8.782769 8.145479 2.467483 5.656102 42 H 4.210577 2.492612 2.049219 4.764980 11.966586 43 H 4.011319 3.242777 2.081802 4.627134 11.906987 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573792 2.535531 1.567352 0.000000 16 C 3.962565 3.643645 3.527631 2.561685 1.397339 17 C 4.321321 4.574709 4.660742 3.838275 2.404175 18 C 4.698863 5.359544 5.053450 4.369562 2.803364 19 C 4.605801 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442464 22 C 6.767763 5.515045 3.578949 2.564513 3.640918 23 C 8.806889 7.218509 5.641415 4.738767 5.883242 24 C 8.974035 7.624600 5.689293 4.788989 5.792472 25 C 10.328734 9.050325 7.007728 6.153477 7.062425 26 C 11.441265 10.018490 8.097786 7.286553 8.287255 27 C 12.703032 11.343854 9.339599 8.545734 9.479470 28 C 12.959989 11.785369 9.625547 8.829254 9.615495 29 C 11.995017 10.981011 8.733590 7.926253 8.588414 30 C 10.654066 9.608275 7.394746 6.553242 7.256780 31 C 14.330735 13.194674 10.999233 10.223309 10.967834 32 H 1.081141 3.129632 4.441707 5.180736 4.658630 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155675 3.404447 3.747404 2.778407 2.175329 35 H 5.458408 6.302388 6.125851 5.454145 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681882 37 H 9.654523 7.955476 6.557258 5.689066 6.847429 38 H 11.415843 9.845775 8.110141 7.328398 8.435431 39 H 13.575834 12.131023 10.206400 9.435251 10.422361 40 H 12.383804 11.525615 9.208699 8.423851 8.950412 41 H 9.942355 9.061704 6.785503 5.939914 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575557 4.728976 5.031896 4.286621 3.005128 22 C 4.542742 5.742104 6.165864 5.524385 4.314037 23 C 6.509113 7.736571 8.338014 7.848765 6.698776 24 C 6.612704 7.740277 8.114299 7.460830 6.338339 25 C 7.918083 8.963345 9.218860 8.503306 7.448002 26 C 9.070650 10.160522 10.505135 9.842226 8.768894 27 C 10.293137 11.323678 11.579165 10.873472 9.851300 28 C 10.502787 11.427571 11.517021 10.733082 9.795349 29 C 9.532316 10.384468 10.362726 9.524628 8.637422 30 C 8.201822 9.107611 9.154045 8.336026 7.386563 31 C 11.862285 12.741454 12.770153 11.966745 11.077679 32 H 4.597010 4.653187 4.852105 4.853538 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910915 4.905589 3.932128 2.699608 37 H 7.368915 8.601715 9.281333 8.861160 7.728441 38 H 9.135017 10.296113 10.773681 10.186399 9.068261 39 H 11.194599 12.254215 12.567306 11.893939 10.855611 40 H 9.929283 10.678600 10.518702 9.629459 8.837186 41 H 7.500171 8.329208 8.265380 7.391337 6.490458 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607714 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729135 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265362 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104805 4.159749 3.782084 2.477236 1.402384 31 C 8.791736 7.742948 6.616575 5.695428 4.225874 32 H 6.489013 7.726911 9.826871 9.942854 11.273783 33 H 4.648788 5.306273 6.699928 7.282969 8.733566 34 H 3.892988 4.636611 6.310916 6.641700 8.012577 35 H 6.067223 7.165140 9.292831 9.037014 10.083766 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954323 6.188702 5.904559 4.627130 3.408401 41 H 4.473347 3.765984 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081426 5.890109 7.081455 43 H 2.828946 3.538330 5.256482 5.446285 6.767958 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422070 13.663943 13.865459 12.852378 11.528245 33 H 9.589462 10.945733 11.504640 10.809030 9.434469 34 H 9.054434 10.332299 10.679873 9.820274 8.468720 35 H 11.375095 12.405034 12.283342 11.103573 9.947079 36 H 6.241199 7.311716 7.303599 6.217315 4.921508 37 H 2.892104 4.220926 5.258378 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245887 9.402201 9.547360 8.565589 7.282999 43 H 7.731346 8.995320 9.398635 8.628824 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926460 4.161934 0.000000 34 H 12.066847 4.876000 3.505426 0.000000 35 H 13.494669 5.436333 6.991736 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527121 5.885846 37 H 6.590156 10.691901 7.331806 7.063760 10.222211 38 H 4.581907 12.432667 9.311368 8.993267 11.677609 39 H 2.669250 14.558605 11.667715 11.168317 13.400025 40 H 2.672855 13.185796 11.440803 10.317012 11.195637 41 H 4.600288 10.766899 8.997375 7.879563 9.036725 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777097 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240919 0.000000 39 H 8.311497 4.674710 2.460693 0.000000 40 H 6.547376 6.311427 4.962533 4.303520 0.000000 41 H 4.118565 4.774526 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381341 10.315739 8.934422 43 H 3.403372 6.086115 7.641302 9.793913 9.193254 41 42 43 41 H 0.000000 42 H 6.583085 0.000000 43 H 6.829297 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410389 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159023507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709360476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000077 0.000046 -0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000000046 0.000000079 2 9 -0.000000462 -0.000000433 0.000000225 3 9 -0.000000675 0.000000185 -0.000000045 4 8 0.000000118 0.000000069 -0.000000081 5 1 0.000000243 -0.000000088 0.000000031 6 7 -0.000000300 0.000000587 -0.000000296 7 7 -0.000000572 0.000000524 -0.000000281 8 7 -0.000000314 0.000000502 -0.000000234 9 7 0.000000181 -0.000000002 -0.000000029 10 7 0.000000514 -0.000000483 0.000000232 11 6 -0.000000404 0.000000591 -0.000000280 12 6 0.000000039 0.000000538 -0.000000207 13 6 -0.000000214 0.000000415 -0.000000179 14 6 0.000000021 0.000000363 -0.000000156 15 6 -0.000000339 -0.000000192 0.000000122 16 6 -0.000000313 -0.000000123 0.000000050 17 6 -0.000000549 -0.000000341 0.000000116 18 6 -0.000000801 -0.000000187 0.000000191 19 6 -0.000000913 -0.000000222 0.000000008 20 6 -0.000000705 0.000000091 -0.000000009 21 6 -0.000000120 0.000000083 -0.000000160 22 6 0.000000099 0.000000014 0.000000096 23 6 0.000000650 -0.000000077 -0.000000010 24 6 0.000000421 -0.000000210 0.000000145 25 6 0.000000439 -0.000000207 0.000000085 26 6 0.000000745 -0.000000230 -0.000000010 27 6 0.000000726 -0.000000351 0.000000138 28 6 0.000000482 -0.000000364 0.000000155 29 6 0.000000221 -0.000000251 0.000000127 30 6 0.000000225 -0.000000313 0.000000064 31 6 0.000000485 -0.000000411 0.000000259 32 1 -0.000000705 0.000000590 -0.000000257 33 1 0.000000168 0.000000514 -0.000000206 34 1 -0.000000091 -0.000000161 0.000000088 35 1 -0.000001003 -0.000000462 0.000000244 36 1 -0.000000295 0.000000124 -0.000000039 37 1 0.000000906 -0.000000112 0.000000024 38 1 0.000000905 -0.000000145 0.000000066 39 1 0.000000949 -0.000000305 0.000000131 40 1 0.000000007 -0.000000359 0.000000183 41 1 -0.000000015 -0.000000226 0.000000108 42 1 -0.000000352 0.000000520 -0.000000247 43 1 0.000000042 0.000000590 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001003 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000036 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.36D-11 DEPred=-1.50D-11 R=-9.10D-01 Trust test=-9.10D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.41545739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41883 0.58117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53924 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 -0.00000 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3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 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0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.921096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083844 7.408592 1.301450 3 9 0 3.023841 10.139020 4.855566 4 8 0 2.705919 5.902439 5.080487 5 1 0 1.752999 5.744107 5.047657 6 7 0 4.790327 6.209162 1.518912 7 7 0 4.790073 8.214293 2.570609 8 7 0 4.681792 7.206341 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112506 9.178039 15.967689 11 6 0 4.855794 7.563840 1.423999 12 6 0 4.670872 6.022912 2.818364 13 6 0 4.425363 7.483151 4.851301 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389150 3.191948 17 6 0 0.638650 8.094489 2.203736 18 6 0 0.638884 9.495161 2.177023 19 6 0 1.427185 10.145333 3.095519 20 6 0 2.153027 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215252 6.443643 12.212626 27 6 0 0.857612 6.921033 13.464292 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622562 9.153155 12.534085 30 6 0 0.980675 8.665579 11.286987 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962245 8.086601 0.483650 33 1 0 4.574566 5.079711 3.334968 34 1 0 1.295446 6.306358 3.159608 35 1 0 -0.023160 10.010615 1.482525 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460649 5.391823 12.104701 39 1 0 0.812985 6.251912 14.317342 40 1 0 0.390615 10.204672 12.668834 41 1 0 1.034859 9.330061 10.431270 42 1 0 4.729541 8.509727 5.044910 43 1 0 5.000980 6.799673 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165629 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825979 5.024288 5.449542 4.138074 4.679068 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746688 4.761307 4.199634 4.222802 10 N 9.350052 14.772622 11.586175 11.713421 11.598238 11 C 7.237122 4.943597 4.665111 4.555450 5.105846 12 C 5.580277 5.179620 4.879062 2.998792 3.682589 13 C 4.263128 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097577 2.351114 3.640562 2.777575 2.518477 17 C 6.407887 1.344088 4.111137 4.165860 3.854083 18 C 7.147746 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524885 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902542 7.084263 6.353099 6.278001 26 C 4.687197 11.030528 8.429302 7.306325 7.219093 27 C 6.065417 12.208963 9.442360 8.645343 8.545562 28 C 6.766601 12.375468 9.301523 9.129897 9.028253 29 C 6.313870 11.389232 8.105413 8.394263 8.303379 30 C 5.003751 10.120483 6.907151 7.009426 6.932585 31 C 8.190933 13.688711 10.543686 10.554300 10.444384 32 H 8.269702 5.156695 5.204179 5.567089 6.051173 33 H 5.038786 5.591035 5.505777 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417098 2.022427 35 H 8.148649 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298016 7.699152 5.220276 5.094002 38 H 4.398593 11.097885 8.805079 7.151993 7.071877 39 H 6.757445 13.097926 10.465309 9.435296 9.331053 40 H 7.149425 11.715827 8.245322 9.025123 8.935047 41 H 4.950277 9.396657 5.974860 6.570534 6.508309 42 H 4.901823 6.196343 2.366402 3.300646 4.063062 43 H 3.913201 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626497 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826957 18 C 5.335296 4.362099 4.820891 6.961698 13.814761 19 C 5.412010 3.913242 4.400701 6.210331 12.999965 20 C 4.899346 3.272983 3.448522 5.075149 12.145065 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765169 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272615 9.277847 8.369644 2.435455 5.388488 26 C 11.277928 10.434704 9.440928 3.712326 4.831187 27 C 12.596234 11.653717 10.710033 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139662 10.840686 10.125597 4.214260 3.511493 30 C 10.768599 9.523152 8.776187 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201357 35 H 6.133679 5.251467 5.824784 7.895462 14.509347 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870243 7.696732 3.344740 7.698454 38 H 11.127162 10.485720 9.398090 4.066488 5.633199 39 H 13.402272 12.556031 11.561413 5.818868 3.484595 40 H 12.634964 11.193346 10.588999 4.856647 3.491354 41 H 10.162366 8.782743 8.145455 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640913 23 C 8.806894 7.218517 5.641424 4.738768 5.883235 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050331 7.007734 6.153478 7.062419 26 C 11.441279 10.018507 8.097808 7.286559 8.287246 27 C 12.703044 11.343869 9.339617 8.545738 9.479461 28 C 12.959989 11.785373 9.625551 8.829254 9.615488 29 C 11.995007 10.981005 8.733578 7.926248 8.588410 30 C 10.654057 9.608269 7.394733 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415869 9.845805 8.110179 7.328410 8.435422 39 H 13.575852 12.131044 10.206427 9.435257 10.422350 40 H 12.383785 11.525601 9.208675 8.423842 8.950409 41 H 9.942335 9.061687 6.785474 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736556 8.337999 7.848753 6.698770 24 C 6.612694 7.740264 8.114285 7.460819 6.338333 25 C 7.918073 8.963331 9.218844 8.503294 7.447995 26 C 9.070630 10.160494 10.505108 9.842209 8.768887 27 C 10.293118 11.323651 11.579137 10.873453 9.851291 28 C 10.502777 11.427556 11.517004 10.733068 9.795340 29 C 9.532315 10.384467 10.362720 9.524619 8.637413 30 C 8.201823 9.107611 9.154041 8.336018 7.386556 31 C 11.862275 12.741440 12.770135 11.966730 11.077669 32 H 4.597015 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368902 8.601699 9.281316 8.861148 7.728434 38 H 9.134991 10.296077 10.773647 10.186380 9.068256 39 H 11.194575 12.254180 12.567271 11.893918 10.855603 40 H 9.929289 10.678608 10.518704 9.629453 8.837177 41 H 7.500182 8.329222 8.265389 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104798 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942857 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733573 34 H 3.892986 4.636605 6.310905 6.641691 8.012569 35 H 6.067219 7.165130 9.292812 9.036996 10.083746 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878246 5.066317 4.656418 3.408449 40 H 6.954313 6.188697 5.904564 4.627129 3.408401 41 H 4.473335 3.765977 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081436 5.890117 7.081462 43 H 2.828947 3.538337 5.256497 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852368 11.528235 33 H 9.589480 10.945749 11.504646 10.809026 9.434465 34 H 9.054414 10.332281 10.679865 9.820277 8.468724 35 H 11.375061 12.404999 12.283320 11.103565 9.947074 36 H 6.241206 7.311720 7.303597 6.217306 4.921498 37 H 2.892100 4.220926 5.258384 5.288548 4.298178 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245913 9.402222 9.547362 8.565572 7.282981 43 H 7.731378 8.995348 9.398642 8.628812 7.304433 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494646 5.436344 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691906 7.331815 7.063748 10.222190 38 H 4.581907 12.432692 9.311397 8.993239 11.677566 39 H 2.669250 14.558621 11.667737 11.168292 13.399981 40 H 2.672855 13.185777 11.440792 10.317022 11.195640 41 H 4.600288 10.766880 8.997362 7.879578 9.036736 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589295 2.240903 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547360 6.311439 4.962533 4.303520 0.000000 41 H 4.118546 4.774537 4.300161 4.962437 2.487304 42 H 2.700719 7.058687 8.381386 10.315771 8.934390 43 H 3.403370 6.086130 7.641356 9.793952 9.193227 41 42 43 41 H 0.000000 42 H 6.583047 0.000000 43 H 6.829264 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159231395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709568760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000045 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2918 1295. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 0.000000005 -0.000000020 2 9 -0.000000484 -0.000000441 0.000000209 3 9 -0.000000698 0.000000193 -0.000000058 4 8 0.000000172 0.000000130 -0.000000054 5 1 0.000000201 -0.000000087 0.000000032 6 7 -0.000000221 0.000000554 -0.000000259 7 7 -0.000000531 0.000000534 -0.000000237 8 7 -0.000000241 0.000000532 -0.000000244 9 7 0.000000161 -0.000000036 -0.000000018 10 7 0.000000520 -0.000000500 0.000000208 11 6 -0.000000504 0.000000578 -0.000000247 12 6 -0.000000060 0.000000535 -0.000000223 13 6 -0.000000174 0.000000464 -0.000000210 14 6 -0.000000097 0.000000194 -0.000000065 15 6 -0.000000379 -0.000000025 -0.000000014 16 6 -0.000000291 -0.000000142 0.000000094 17 6 -0.000000530 -0.000000284 0.000000160 18 6 -0.000000826 -0.000000292 0.000000155 19 6 -0.000000889 -0.000000165 0.000000060 20 6 -0.000000677 -0.000000019 -0.000000005 21 6 -0.000000083 0.000000078 -0.000000043 22 6 0.000000169 0.000000021 -0.000000006 23 6 0.000000667 -0.000000128 0.000000025 24 6 0.000000426 -0.000000108 0.000000043 25 6 0.000000444 -0.000000192 0.000000102 26 6 0.000000723 -0.000000218 0.000000126 27 6 0.000000736 -0.000000231 0.000000132 28 6 0.000000479 -0.000000350 0.000000176 29 6 0.000000194 -0.000000361 0.000000201 30 6 0.000000177 -0.000000226 0.000000119 31 6 0.000000523 -0.000000454 0.000000119 32 1 -0.000000700 0.000000592 -0.000000260 33 1 0.000000181 0.000000503 -0.000000233 34 1 -0.000000088 -0.000000158 0.000000077 35 1 -0.000000995 -0.000000435 0.000000217 36 1 -0.000000293 0.000000075 -0.000000034 37 1 0.000000895 -0.000000147 0.000000060 38 1 0.000000939 -0.000000170 0.000000052 39 1 0.000000968 -0.000000296 0.000000107 40 1 0.000000002 -0.000000392 0.000000164 41 1 -0.000000029 -0.000000242 0.000000101 42 1 -0.000000363 0.000000523 -0.000000238 43 1 0.000000029 0.000000589 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000995 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000012 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.55D-11 DEPred=-1.92D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.00517903D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 0.00000 0.00000 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26745 0.00000 0.00000 0.00000 0.00000 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00002 0.00002 -2.96710 D80 0.17258 0.00000 0.00000 0.00002 0.00002 0.17260 D81 0.19365 0.00000 0.00000 0.00002 0.00002 0.19367 D82 -2.94984 0.00000 0.00000 0.00002 0.00002 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 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 0.000011 0.000004 NO Predicted change in Energy=-5.831328D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320776 7.767731 2 9 0 -0.083842 7.408601 1.301446 3 9 0 3.023847 10.139019 4.855567 4 8 0 2.705913 5.902439 5.080487 5 1 0 1.752992 5.744110 5.047657 6 7 0 4.790324 6.209158 1.518913 7 7 0 4.790076 8.214288 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178036 15.967690 11 6 0 4.855795 7.563835 1.424000 12 6 0 4.670867 6.022907 2.818365 13 6 0 4.425362 7.483146 4.851302 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389155 3.191946 17 6 0 0.638653 8.094496 2.203733 18 6 0 0.638891 9.495168 2.177021 19 6 0 1.427194 10.145337 3.095517 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215272 6.443647 12.212630 27 6 0 0.857632 6.921036 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622543 9.153151 12.534082 30 6 0 0.980657 8.665576 11.286985 31 6 0 0.188209 8.776317 14.918944 32 1 0 4.962248 8.086596 0.483652 33 1 0 4.574558 5.079706 3.334968 34 1 0 1.295442 6.306363 3.159606 35 1 0 -0.023149 10.010624 1.482522 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460685 5.391830 12.104707 39 1 0 0.813020 6.251918 14.317349 40 1 0 0.390582 10.204665 12.668829 41 1 0 1.034826 9.330056 10.431265 42 1 0 4.729542 8.509722 5.044911 43 1 0 5.000976 6.799667 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024285 5.449543 4.138074 4.679069 7 N 6.491395 5.100488 3.470617 3.998482 4.632647 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350052 14.772625 11.586177 11.713421 11.598236 11 C 7.237121 4.943595 4.665111 4.555450 5.105847 12 C 5.580275 5.179618 4.879062 2.998792 3.682590 13 C 4.263125 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665310 6.088161 4.896625 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687197 11.030538 8.429300 7.306325 7.219095 27 C 6.065417 12.208973 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105417 8.394263 8.303376 30 C 5.003750 10.120481 6.907155 7.009425 6.932581 31 C 8.190932 13.688715 10.543688 10.554300 10.444383 32 H 8.269701 5.156694 5.204179 5.567089 6.051174 33 H 5.038784 5.591033 5.505777 2.686180 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298022 7.699152 5.220277 5.094003 38 H 4.398593 11.097900 8.805073 7.151992 7.071882 39 H 6.757445 13.097939 10.465306 9.435296 9.331056 40 H 7.149425 11.715820 8.245329 9.025123 8.935042 41 H 4.950277 9.396648 5.974867 6.570534 6.508303 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080826 16 C 4.034567 3.626497 3.383942 5.632837 12.978985 17 C 4.610840 4.169323 4.327230 6.712188 13.826960 18 C 5.335294 4.362098 4.820890 6.961701 13.814765 19 C 5.412009 3.913241 4.400700 6.210333 12.999969 20 C 4.899346 3.272984 3.448522 5.075151 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434699 9.440923 3.712325 4.831186 27 C 12.596231 11.653712 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139665 10.840690 10.125601 4.214261 3.511493 30 C 10.768602 9.523157 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083699 34 H 3.862061 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251466 5.824783 7.895465 14.509352 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127155 10.485710 9.398079 4.066485 5.633199 39 H 13.402266 12.556024 11.561405 5.818867 3.484594 40 H 12.634969 11.193354 10.589006 4.856649 3.491354 41 H 10.162371 8.782752 8.145463 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962570 3.643649 3.527632 2.561685 1.397339 17 C 4.321327 4.574713 4.660743 3.838275 2.404175 18 C 4.698869 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018502 8.097802 7.286557 8.287249 27 C 12.703040 11.343865 9.339611 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995011 10.981008 8.733583 7.926250 8.588410 30 C 10.654060 9.608271 7.394738 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458416 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557265 5.689066 6.847424 38 H 11.415861 9.845796 8.110167 7.328406 8.435425 39 H 13.575846 12.131038 10.206419 9.435255 10.422353 40 H 12.383791 11.525606 9.208683 8.423845 8.950409 41 H 9.942342 9.061693 6.785484 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165857 5.524380 4.314034 23 C 6.509104 7.736560 8.338003 7.848757 6.698771 24 C 6.612696 7.740268 8.114289 7.460822 6.338335 25 C 7.918075 8.963334 9.218848 8.503297 7.447997 26 C 9.070636 10.160503 10.505116 9.842214 8.768889 27 C 10.293124 11.323659 11.579145 10.873459 9.851294 28 C 10.502780 11.427560 11.517008 10.733071 9.795342 29 C 9.532314 10.384466 10.362720 9.524621 8.637415 30 C 8.201822 9.107610 9.154041 8.336020 7.386558 31 C 11.862277 12.741443 12.770140 11.966734 11.077672 32 H 4.597015 4.653194 4.852112 4.853542 4.740925 33 H 3.998328 5.085272 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368906 8.601704 9.281321 8.861151 7.728436 38 H 9.134999 10.296088 10.773657 10.186386 9.068258 39 H 11.194582 12.254191 12.567282 11.893924 10.855605 40 H 9.929286 10.678604 10.518701 9.629453 8.837179 41 H 7.500177 8.329216 8.265384 7.391335 6.490453 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826875 9.942857 11.273785 33 H 4.648789 5.306276 6.699935 7.282975 8.733572 34 H 3.892987 4.636607 6.310908 6.641694 8.012571 35 H 6.067220 7.165132 9.292818 9.037001 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627130 3.408401 41 H 4.473339 3.765979 4.049543 2.664150 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538335 5.256493 5.446294 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663950 13.865459 12.852371 11.528238 33 H 9.589475 10.945745 11.504645 10.809028 9.434466 34 H 9.054420 10.332286 10.679867 9.820275 8.468722 35 H 11.375071 12.405009 12.283325 11.103566 9.947074 36 H 6.241204 7.311719 7.303597 6.217309 4.921502 37 H 2.892101 4.220926 5.258383 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245905 9.402216 9.547362 8.565578 7.282988 43 H 7.731368 8.995339 9.398641 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066841 4.876005 3.505430 0.000000 35 H 13.494652 5.436342 6.991739 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331813 7.063752 10.222196 38 H 4.581907 12.432684 9.311389 8.993248 11.677579 39 H 2.669250 14.558616 11.667731 11.168300 13.399994 40 H 2.672855 13.185783 11.440796 10.317017 11.195637 41 H 4.600288 10.766886 8.997367 7.879572 9.036730 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381372 10.315761 8.934401 43 H 3.403371 6.086126 7.641339 9.793940 9.193237 41 42 43 41 H 0.000000 42 H 6.583060 0.000000 43 H 6.829275 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159094553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709431814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000014 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2320. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2066 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2320. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2359 1506. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000000026 -0.000000049 2 9 -0.000000482 -0.000000443 0.000000211 3 9 -0.000000730 0.000000162 -0.000000087 4 8 0.000000159 0.000000095 -0.000000064 5 1 0.000000224 -0.000000069 0.000000035 6 7 -0.000000232 0.000000545 -0.000000264 7 7 -0.000000543 0.000000546 -0.000000250 8 7 -0.000000254 0.000000528 -0.000000253 9 7 0.000000156 -0.000000119 0.000000030 10 7 0.000000512 -0.000000483 0.000000240 11 6 -0.000000488 0.000000592 -0.000000246 12 6 -0.000000046 0.000000522 -0.000000219 13 6 -0.000000169 0.000000464 -0.000000205 14 6 -0.000000081 0.000000162 -0.000000078 15 6 -0.000000340 -0.000000009 0.000000048 16 6 -0.000000324 -0.000000180 0.000000053 17 6 -0.000000552 -0.000000307 0.000000123 18 6 -0.000000819 -0.000000255 0.000000161 19 6 -0.000000868 -0.000000197 0.000000093 20 6 -0.000000646 0.000000083 0.000000002 21 6 -0.000000099 0.000000084 -0.000000042 22 6 0.000000146 0.000000049 0.000000050 23 6 0.000000651 -0.000000059 0.000000060 24 6 0.000000420 -0.000000055 0.000000051 25 6 0.000000449 -0.000000188 0.000000061 26 6 0.000000738 -0.000000210 0.000000022 27 6 0.000000749 -0.000000350 0.000000124 28 6 0.000000485 -0.000000337 0.000000133 29 6 0.000000218 -0.000000296 0.000000088 30 6 0.000000205 -0.000000295 0.000000094 31 6 0.000000485 -0.000000412 0.000000250 32 1 -0.000000701 0.000000592 -0.000000262 33 1 0.000000179 0.000000508 -0.000000229 34 1 -0.000000087 -0.000000175 0.000000080 35 1 -0.000001006 -0.000000438 0.000000215 36 1 -0.000000293 0.000000092 -0.000000038 37 1 0.000000899 -0.000000143 0.000000048 38 1 0.000000925 -0.000000164 0.000000062 39 1 0.000000955 -0.000000311 0.000000140 40 1 0.000000003 -0.000000373 0.000000183 41 1 -0.000000024 -0.000000249 0.000000128 42 1 -0.000000362 0.000000531 -0.000000238 43 1 0.000000028 0.000000587 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000016 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 Trust test= 0.00D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.56756781D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 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3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 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0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00004 -0.00004 -2.96714 D80 0.17260 -0.00000 0.00000 -0.00004 -0.00004 0.17256 D81 0.19367 -0.00000 0.00000 -0.00004 -0.00004 0.19362 D82 -2.94982 -0.00000 0.00000 -0.00004 -0.00004 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.902822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083850 7.408577 1.301459 3 9 0 3.023834 10.139020 4.855564 4 8 0 2.705931 5.902438 5.080489 5 1 0 1.753011 5.744101 5.047657 6 7 0 4.790332 6.209171 1.518909 7 7 0 4.790069 8.214301 2.570605 8 7 0 4.681795 7.206349 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112506 9.178045 15.967687 11 6 0 4.855792 7.563849 1.423996 12 6 0 4.670880 6.022920 2.818361 13 6 0 4.425367 7.483158 4.851298 14 6 0 2.925408 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313788 7.389142 3.191953 17 6 0 0.638643 8.094478 2.203742 18 6 0 0.638870 9.495150 2.177030 19 6 0 1.427172 10.145326 3.095522 20 6 0 2.153020 9.479379 4.039609 21 6 0 2.572279 7.821417 6.510675 22 6 0 2.210272 7.097097 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215220 6.443638 12.212619 27 6 0 0.857579 6.921029 13.464285 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622592 9.153162 12.534088 30 6 0 0.980705 8.665584 11.286991 31 6 0 0.188209 8.776323 14.918941 32 1 0 4.962239 8.086610 0.483647 33 1 0 4.574580 5.079719 3.334965 34 1 0 1.295450 6.306350 3.159613 35 1 0 -0.023178 10.010600 1.482535 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578060 4.605297 10.009649 38 1 0 1.460589 5.391812 12.104691 39 1 0 0.812927 6.251904 14.317330 40 1 0 0.390670 10.204684 12.668841 41 1 0 1.034912 9.330070 10.431279 42 1 0 4.729541 8.509736 5.044907 43 1 0 5.000988 6.799683 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165622 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825983 5.024292 5.449541 4.138074 4.679067 7 N 6.491399 5.100492 3.470614 3.998482 4.632644 8 N 5.317812 5.237395 3.644846 2.866386 3.636323 9 N 2.607648 7.746682 4.761307 4.199634 4.222803 10 N 9.350054 14.772612 11.586171 11.713422 11.598239 11 C 7.237125 4.943601 4.665109 4.555450 5.105845 12 C 5.580282 5.179624 4.879061 2.998793 3.682588 13 C 4.263132 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097572 2.351114 3.640562 2.777575 2.518475 17 C 6.407881 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375444 3.643785 5.060671 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744138 4.200557 2.863967 2.956005 23 C 1.696514 8.524875 6.629816 4.442439 4.359704 24 C 2.562703 8.665297 6.088162 4.896626 4.846888 25 C 3.993160 9.902532 7.084262 6.353100 6.278002 26 C 4.687197 11.030509 8.429306 7.306327 7.219089 27 C 6.065418 12.208945 9.442362 8.645344 8.545559 28 C 6.766602 12.375459 9.301521 9.129898 9.028255 29 C 6.313871 11.389232 8.105407 8.394264 8.303385 30 C 5.003752 10.120485 6.907145 7.009427 6.932590 31 C 8.190934 13.688702 10.543683 10.554301 10.444386 32 H 8.269705 5.156700 5.204177 5.567089 6.051172 33 H 5.038791 5.591038 5.505775 2.686180 3.366892 34 H 4.796662 2.563223 4.533533 2.417099 2.022424 35 H 8.148641 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151799 2.217522 3.379474 3.629880 37 H 2.431806 9.298005 7.699152 5.220276 5.094000 38 H 4.398594 11.097859 8.805087 7.151995 7.071870 39 H 6.757446 13.097901 10.465314 9.435297 9.331048 40 H 7.149427 11.715834 8.245311 9.025123 8.935055 41 H 4.950279 9.396668 5.974848 6.570534 6.508319 42 H 4.901827 6.196345 2.366401 3.300646 4.063061 43 H 3.913208 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670257 12.080820 16 C 4.034572 3.626499 3.383944 5.632831 12.978978 17 C 4.610846 4.169326 4.327233 6.712180 13.826949 18 C 5.335299 4.362101 4.820893 6.961692 13.814751 19 C 5.412011 3.913243 4.400701 6.210326 12.999956 20 C 4.899347 3.272983 3.448522 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697836 5.793039 4.849860 1.338656 8.896439 23 C 8.476240 7.957150 6.838787 2.308627 7.765170 24 C 8.852590 7.979646 7.010183 1.343711 6.858039 25 C 10.272618 9.277848 8.369647 2.435455 5.388489 26 C 11.277936 10.434713 9.440939 3.712328 4.831187 27 C 12.596241 11.653724 10.710042 4.854143 3.507450 28 C 12.995055 11.841304 11.022353 5.056574 2.592704 29 C 12.139659 10.840679 10.125592 4.214257 3.511493 30 C 10.768596 9.523145 8.776181 2.830227 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862066 4.024869 3.517128 5.827882 13.201353 35 H 6.133683 5.251471 5.824786 7.895454 14.509333 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218663 8.870247 7.696736 3.344740 7.698458 38 H 11.127176 10.485737 9.398108 4.066492 5.633198 39 H 13.402282 12.556043 11.561426 5.818870 3.484595 40 H 12.634957 11.193333 10.588988 4.856644 3.491355 41 H 10.162358 8.782729 8.145442 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966585 43 H 4.011318 3.242778 2.081802 4.627145 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321333 4.574718 4.660745 3.838275 2.404175 18 C 4.698874 5.359551 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377107 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442461 22 C 6.767767 5.515051 3.578956 2.564514 3.640911 23 C 8.806897 7.218522 5.641429 4.738769 5.883232 24 C 8.974042 7.624610 5.689304 4.788991 5.792463 25 C 10.328739 9.050335 7.007737 6.153478 7.062415 26 C 11.441287 10.018517 8.097821 7.286561 8.287241 27 C 12.703050 11.343877 9.339627 8.545740 9.479456 28 C 12.959990 11.785376 9.625552 8.829253 9.615484 29 C 11.995002 10.981002 8.733572 7.926246 8.588407 30 C 10.654051 9.608265 7.394726 6.553234 7.256774 31 C 14.330735 13.194680 10.999236 10.223307 10.967822 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458422 6.302397 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654532 7.955489 6.557272 5.689066 6.847418 38 H 11.415884 9.845821 8.110200 7.328416 8.435417 39 H 13.575862 12.131056 10.206442 9.435261 10.422344 40 H 12.383775 11.525593 9.208662 8.423838 8.950407 41 H 9.942324 9.061678 6.785459 5.939899 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165850 5.524374 4.314031 23 C 6.509094 7.736547 8.337990 7.848747 6.698766 24 C 6.612688 7.740256 8.114277 7.460813 6.338330 25 C 7.918067 8.963322 9.218835 8.503287 7.447991 26 C 9.070619 10.160479 10.505092 9.842199 8.768883 27 C 10.293108 11.323636 11.579122 10.873443 9.851287 28 C 10.502772 11.427548 11.516994 10.733060 9.795335 29 C 9.532314 10.384465 10.362716 9.524614 8.637408 30 C 8.201823 9.107611 9.154039 8.336014 7.386551 31 C 11.862270 12.741431 12.770125 11.966721 11.077664 32 H 4.597018 4.653200 4.852118 4.853545 4.740925 33 H 3.998331 5.085276 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368895 8.601689 9.281307 8.861141 7.728430 38 H 9.134976 10.296057 10.773628 10.186370 9.068254 39 H 11.194561 12.254161 12.567253 11.893906 10.855598 40 H 9.929292 10.678612 10.518704 9.629449 8.837171 41 H 7.500188 8.329230 8.265393 7.391335 6.490447 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225875 32 H 6.489013 7.726914 9.826878 9.942859 11.273787 33 H 4.648790 5.306280 6.699943 7.282981 8.733578 34 H 3.892985 4.636602 6.310899 6.641686 8.012564 35 H 6.067216 7.165124 9.292802 9.036986 10.083735 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199344 4.841627 2.722698 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954307 6.188695 5.904567 4.627129 3.408401 41 H 4.473328 3.765974 4.049548 2.664149 2.147983 42 H 2.697413 3.880051 6.081441 5.890121 7.081465 43 H 2.828948 3.538342 5.256506 5.446304 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422089 13.663959 13.865458 12.852362 11.528229 33 H 9.589490 10.945758 11.504650 10.809025 9.434463 34 H 9.054403 10.332271 10.679861 9.820278 8.468726 35 H 11.375042 12.404980 12.283307 11.103561 9.947071 36 H 6.241209 7.311722 7.303595 6.217300 4.921493 37 H 2.892098 4.220926 5.258388 5.288553 4.298182 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245927 9.402234 9.547364 8.565563 7.282972 43 H 7.731396 8.995363 9.398647 8.628806 7.304426 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066836 4.876009 3.505434 0.000000 35 H 13.494633 5.436350 6.991743 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527121 5.885843 37 H 6.590166 10.691908 7.331821 7.063741 10.222179 38 H 4.581906 12.432705 9.311414 8.993224 11.677542 39 H 2.669250 14.558630 11.667750 11.168278 13.399957 40 H 2.672855 13.185766 11.440787 10.317027 11.195642 41 H 4.600288 10.766869 8.997355 7.879586 9.036742 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589303 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962437 2.487304 42 H 2.700718 7.058692 8.381411 10.315789 8.934373 43 H 3.403369 6.086138 7.641385 9.793974 9.193213 41 42 43 41 H 0.000000 42 H 6.583026 0.000000 43 H 6.829245 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159641028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709978590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000039 -0.000023 0.000013 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 0.000000046 0.000000013 2 9 -0.000000502 -0.000000451 0.000000192 3 9 -0.000000723 0.000000191 -0.000000080 4 8 0.000000206 0.000000153 -0.000000041 5 1 0.000000181 -0.000000079 0.000000031 6 7 -0.000000179 0.000000560 -0.000000210 7 7 -0.000000507 0.000000579 -0.000000223 8 7 -0.000000208 0.000000523 -0.000000214 9 7 0.000000127 -0.000000047 0.000000075 10 7 0.000000526 -0.000000510 0.000000189 11 6 -0.000000557 0.000000524 -0.000000254 12 6 -0.000000108 0.000000524 -0.000000280 13 6 -0.000000154 0.000000496 -0.000000221 14 6 -0.000000166 0.000000066 -0.000000042 15 6 -0.000000380 0.000000073 -0.000000053 16 6 -0.000000284 -0.000000170 0.000000112 17 6 -0.000000536 -0.000000298 0.000000167 18 6 -0.000000860 -0.000000375 0.000000107 19 6 -0.000000848 -0.000000023 0.000000117 20 6 -0.000000632 -0.000000087 0.000000028 21 6 -0.000000059 0.000000094 0.000000011 22 6 0.000000216 -0.000000036 -0.000000114 23 6 0.000000674 -0.000000111 0.000000030 24 6 0.000000429 -0.000000149 0.000000013 25 6 0.000000455 -0.000000205 0.000000085 26 6 0.000000715 -0.000000203 0.000000157 27 6 0.000000757 -0.000000240 0.000000100 28 6 0.000000491 -0.000000365 0.000000139 29 6 0.000000190 -0.000000381 0.000000187 30 6 0.000000164 -0.000000219 0.000000150 31 6 0.000000510 -0.000000434 0.000000158 32 1 -0.000000698 0.000000597 -0.000000254 33 1 0.000000187 0.000000503 -0.000000244 34 1 -0.000000085 -0.000000161 0.000000069 35 1 -0.000001008 -0.000000405 0.000000185 36 1 -0.000000291 0.000000074 -0.000000032 37 1 0.000000902 -0.000000104 0.000000032 38 1 0.000000947 -0.000000153 0.000000058 39 1 0.000000973 -0.000000289 0.000000107 40 1 -0.000000005 -0.000000389 0.000000168 41 1 -0.000000037 -0.000000237 0.000000096 42 1 -0.000000366 0.000000539 -0.000000230 43 1 0.000000026 0.000000582 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.86D-11 DEPred=-3.90D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.84556612D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00007 0.19369 D82 -2.94987 0.00000 0.00000 0.00007 0.00007 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.046651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320777 7.767731 2 9 0 -0.083835 7.408616 1.301436 3 9 0 3.023854 10.139019 4.855569 4 8 0 2.705900 5.902440 5.080486 5 1 0 1.752979 5.744116 5.047656 6 7 0 4.790318 6.209149 1.518916 7 7 0 4.790079 8.214279 2.570613 8 7 0 4.681788 7.206328 3.464344 9 7 0 1.891359 7.702494 8.786326 10 7 0 -0.112506 9.178031 15.967694 11 6 0 4.855797 7.563826 1.424003 12 6 0 4.670859 6.022899 2.818367 13 6 0 4.425357 7.483139 4.851304 14 6 0 2.925394 7.294826 5.180925 15 6 0 2.069769 8.089622 4.135554 16 6 0 1.313789 7.389163 3.191941 17 6 0 0.638660 8.094507 2.203726 18 6 0 0.638905 9.495179 2.177013 19 6 0 1.427207 10.145345 3.095513 20 6 0 2.153039 9.479389 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754865 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215305 6.443652 12.212637 27 6 0 0.857665 6.921039 13.464304 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622512 9.153144 12.534079 30 6 0 0.980627 8.665570 11.286981 31 6 0 0.188210 8.776312 14.918946 32 1 0 4.962254 8.086587 0.483656 33 1 0 4.574544 5.079699 3.334970 34 1 0 1.295438 6.306371 3.159601 35 1 0 -0.023130 10.010638 1.482511 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460746 5.391842 12.104717 39 1 0 0.813079 6.251926 14.317361 40 1 0 0.390526 10.204653 12.668821 41 1 0 1.034771 9.330047 10.431257 42 1 0 4.729542 8.509713 5.044915 43 1 0 5.000967 6.799657 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578995 0.966543 0.000000 6 N 6.825974 5.024280 5.449544 4.138073 4.679070 7 N 6.491391 5.100485 3.470620 3.998482 4.632648 8 N 5.317801 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746698 4.761308 4.199633 4.222801 10 N 9.350050 14.772635 11.586180 11.713420 11.598234 11 C 7.237117 4.943589 4.665113 4.555450 5.105848 12 C 5.580270 5.179614 4.879064 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407898 1.344088 4.111137 4.165860 3.854087 18 C 7.147756 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524901 6.629816 4.442438 4.359707 24 C 2.562702 8.665320 6.088161 4.896624 4.846888 25 C 3.993159 9.902556 7.084264 6.353098 6.278000 26 C 4.687196 11.030558 8.429296 7.306323 7.219099 27 C 6.065416 12.208993 9.442356 8.645341 8.545566 28 C 6.766599 12.375482 9.301527 9.129895 9.028250 29 C 6.313868 11.389230 8.105424 8.394262 8.303370 30 C 5.003749 10.120480 6.907162 7.009425 6.932575 31 C 8.190931 13.688725 10.543691 10.554298 10.444381 32 H 8.269698 5.156687 5.204181 5.567088 6.051175 33 H 5.038778 5.591030 5.505778 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148661 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298034 7.699152 5.220276 5.094005 38 H 4.398593 11.097928 8.805064 7.151989 7.071889 39 H 6.757445 13.097965 10.465301 9.435294 9.331062 40 H 7.149423 11.715814 8.245340 9.025122 8.935034 41 H 4.950276 9.396638 5.974879 6.570533 6.508293 42 H 4.901815 6.196341 2.366403 3.300646 4.063062 43 H 3.913188 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080831 16 C 4.034564 3.626494 3.383940 5.632842 12.978992 17 C 4.610836 4.169320 4.327228 6.712194 13.826970 18 C 5.335290 4.362095 4.820888 6.961708 13.814777 19 C 5.412006 3.913240 4.400699 6.210339 12.999979 20 C 4.899345 3.272983 3.448522 5.075154 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308628 7.765165 24 C 8.852582 7.979640 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388487 26 C 11.277915 10.434689 9.440911 3.712322 4.831186 27 C 12.596223 11.653705 10.710019 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840698 10.125607 4.214263 3.511493 30 C 10.768605 9.523164 8.776197 2.830234 4.833904 31 C 14.398977 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083695 34 H 3.862057 4.024865 3.517123 5.827891 13.201363 35 H 6.133671 5.251462 5.824781 7.895474 14.509367 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218654 8.870238 7.696725 3.344740 7.698448 38 H 11.127140 10.485693 9.398060 4.066481 5.633199 39 H 13.402256 12.556012 11.561392 5.818865 3.484594 40 H 12.634976 11.193367 10.589018 4.856653 3.491354 41 H 10.162379 8.782766 8.145477 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966586 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962566 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698864 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767763 5.515046 3.578949 2.564513 3.640917 23 C 8.806889 7.218510 5.641416 4.738768 5.883242 24 C 8.974036 7.624600 5.689294 4.788989 5.792472 25 C 10.328734 9.050326 7.007728 6.153477 7.062424 26 C 11.441266 10.018492 8.097789 7.286554 8.287254 27 C 12.703034 11.343856 9.339601 8.545735 9.479469 28 C 12.959989 11.785369 9.625548 8.829254 9.615494 29 C 11.995016 10.981011 8.733589 7.926253 8.588413 30 C 10.654065 9.608274 7.394744 6.553242 7.256779 31 C 14.330735 13.194675 10.999234 10.223309 10.967833 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155676 3.404447 3.747404 2.778407 2.175329 35 H 5.458410 6.302389 6.125852 5.454145 3.887052 36 H 5.843324 5.217542 2.930566 2.194422 2.681882 37 H 9.654524 7.955477 6.557259 5.689066 6.847429 38 H 11.415846 9.845779 8.110145 7.328400 8.435430 39 H 13.575836 12.131025 10.206403 9.435252 10.422359 40 H 12.383802 11.525613 9.208696 8.423850 8.950411 41 H 9.942353 9.061702 6.785500 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542741 5.742103 6.165863 5.524384 4.314036 23 C 6.509111 7.736569 8.338013 7.848763 6.698775 24 C 6.612702 7.740276 8.114297 7.460829 6.338339 25 C 7.918082 8.963343 9.218858 8.503304 7.448001 26 C 9.070647 10.160519 10.505132 9.842224 8.768893 27 C 10.293135 11.323675 11.579161 10.873470 9.851299 28 C 10.502786 11.427569 11.517019 10.733081 9.795348 29 C 9.532316 10.384468 10.362725 9.524627 8.637421 30 C 8.201822 9.107611 9.154044 8.336025 7.386562 31 C 11.862284 12.741452 12.770151 11.966743 11.077678 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368913 8.601713 9.281331 8.861159 7.728440 38 H 9.135014 10.296109 10.773677 10.186397 9.068261 39 H 11.194596 12.254211 12.567302 11.893937 10.855610 40 H 9.929283 10.678601 10.518702 9.629458 8.837185 41 H 7.500172 8.329209 8.265380 7.391336 6.490457 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782084 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648788 5.306274 6.699929 7.282970 8.733567 34 H 3.892988 4.636610 6.310915 6.641699 8.012576 35 H 6.067222 7.165139 9.292829 9.037012 10.083764 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722705 2.742879 2.165585 39 H 8.154902 6.878242 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890110 7.081456 43 H 2.828946 3.538331 5.256484 5.446286 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422071 13.663944 13.865459 12.852377 11.528244 33 H 9.589464 10.945735 11.504641 10.809029 9.434468 34 H 9.054431 10.332297 10.679872 9.820274 8.468721 35 H 11.375091 12.405030 12.283339 11.103572 9.947078 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245890 9.402203 9.547360 8.565587 7.282997 43 H 7.731350 8.995323 9.398636 8.628823 7.304445 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066846 4.876001 3.505427 0.000000 35 H 13.494667 5.436335 6.991736 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885846 37 H 6.590157 10.691902 7.331807 7.063759 10.222208 38 H 4.581907 12.432670 9.311372 8.993264 11.677604 39 H 2.669250 14.558607 11.667718 11.168314 13.400020 40 H 2.672855 13.185794 11.440802 10.317012 11.195637 41 H 4.600288 10.766897 8.997374 7.879565 9.036725 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589282 2.240917 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547374 6.311429 4.962533 4.303520 0.000000 41 H 4.118563 4.774527 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381347 10.315743 8.934419 43 H 3.403372 6.086117 7.641308 9.793918 9.193251 41 42 43 41 H 0.000000 42 H 6.583081 0.000000 43 H 6.829294 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158951128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709288152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000064 0.000038 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2644 2439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2761 94. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000000014 0.000000073 2 9 -0.000000469 -0.000000437 0.000000219 3 9 -0.000000693 0.000000176 -0.000000057 4 8 0.000000113 0.000000069 -0.000000075 5 1 0.000000248 -0.000000082 0.000000032 6 7 -0.000000287 0.000000575 -0.000000286 7 7 -0.000000567 0.000000526 -0.000000270 8 7 -0.000000304 0.000000505 -0.000000242 9 7 0.000000181 0.000000027 -0.000000028 10 7 0.000000513 -0.000000483 0.000000232 11 6 -0.000000420 0.000000594 -0.000000274 12 6 0.000000024 0.000000537 -0.000000206 13 6 -0.000000202 0.000000427 -0.000000183 14 6 -0.000000003 0.000000332 -0.000000131 15 6 -0.000000349 -0.000000156 0.000000094 16 6 -0.000000305 -0.000000126 0.000000066 17 6 -0.000000544 -0.000000339 0.000000121 18 6 -0.000000811 -0.000000208 0.000000179 19 6 -0.000000907 -0.000000194 0.000000022 20 6 -0.000000679 0.000000066 0.000000008 21 6 -0.000000114 0.000000087 -0.000000144 22 6 0.000000117 -0.000000027 0.000000054 23 6 0.000000661 -0.000000073 -0.000000032 24 6 0.000000408 -0.000000233 0.000000162 25 6 0.000000444 -0.000000197 0.000000080 26 6 0.000000743 -0.000000233 0.000000007 27 6 0.000000729 -0.000000339 0.000000136 28 6 0.000000479 -0.000000357 0.000000165 29 6 0.000000217 -0.000000265 0.000000132 30 6 0.000000217 -0.000000293 0.000000074 31 6 0.000000490 -0.000000417 0.000000238 32 1 -0.000000704 0.000000591 -0.000000260 33 1 0.000000171 0.000000516 -0.000000213 34 1 -0.000000091 -0.000000161 0.000000085 35 1 -0.000001001 -0.000000456 0.000000240 36 1 -0.000000296 0.000000117 -0.000000035 37 1 0.000000904 -0.000000117 0.000000035 38 1 0.000000911 -0.000000150 0.000000061 39 1 0.000000952 -0.000000306 0.000000129 40 1 0.000000007 -0.000000365 0.000000178 41 1 -0.000000017 -0.000000230 0.000000106 42 1 -0.000000353 0.000000518 -0.000000246 43 1 0.000000036 0.000000593 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001001 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000030 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 4.32D-11 DEPred=-1.05D-11 R=-4.13D+00 Trust test=-4.13D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.67614283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41718 0.58282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 -0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.08180 D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00004 -0.00000 -0.00004 -2.96711 D80 0.17262 -0.00000 -0.00004 -0.00000 -0.00004 0.17258 D81 0.19369 -0.00000 -0.00004 0.00000 -0.00004 0.19365 D82 -2.94980 -0.00000 -0.00004 -0.00000 -0.00004 -2.94984 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11882 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.344349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083844 7.408594 1.301449 3 9 0 3.023842 10.139020 4.855566 4 8 0 2.705918 5.902439 5.080487 5 1 0 1.752998 5.744107 5.047657 6 7 0 4.790327 6.209162 1.518912 7 7 0 4.790074 8.214292 2.570609 8 7 0 4.681792 7.206340 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112506 9.178039 15.967689 11 6 0 4.855795 7.563839 1.423999 12 6 0 4.670871 6.022911 2.818364 13 6 0 4.425363 7.483150 4.851301 14 6 0 2.925402 7.294826 5.180925 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389151 3.191948 17 6 0 0.638650 8.094490 2.203735 18 6 0 0.638885 9.495163 2.177023 19 6 0 1.427187 10.145334 3.095518 20 6 0 2.153028 9.479383 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210267 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215255 6.443644 12.212627 27 6 0 0.857615 6.921033 13.464293 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622559 9.153155 12.534084 30 6 0 0.980672 8.665578 11.286987 31 6 0 0.188210 8.776319 14.918943 32 1 0 4.962246 8.086600 0.483651 33 1 0 4.574565 5.079710 3.334968 34 1 0 1.295445 6.306359 3.159608 35 1 0 -0.023158 10.010616 1.482525 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009649 38 1 0 1.460655 5.391824 12.104702 39 1 0 0.812991 6.251913 14.317343 40 1 0 0.390610 10.204671 12.668833 41 1 0 1.034853 9.330060 10.431269 42 1 0 4.729541 8.509726 5.044910 43 1 0 5.000979 6.799672 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165630 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317807 5.237393 3.644848 2.866386 3.636324 9 N 2.607648 7.746689 4.761307 4.199634 4.222802 10 N 9.350052 14.772622 11.586175 11.713421 11.598237 11 C 7.237122 4.943597 4.665111 4.555450 5.105847 12 C 5.580277 5.179620 4.879062 2.998792 3.682589 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097578 2.351114 3.640562 2.777575 2.518478 17 C 6.407888 1.344088 4.111137 4.165860 3.854083 18 C 7.147747 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524886 6.629816 4.442438 4.359705 24 C 2.562703 8.665307 6.088161 4.896625 4.846888 25 C 3.993159 9.902542 7.084263 6.353099 6.278001 26 C 4.687197 11.030530 8.429302 7.306325 7.219094 27 C 6.065417 12.208965 9.442359 8.645343 8.545562 28 C 6.766601 12.375468 9.301523 9.129896 9.028253 29 C 6.313870 11.389232 8.105414 8.394263 8.303379 30 C 5.003751 10.120483 6.907152 7.009426 6.932584 31 C 8.190933 13.688712 10.543686 10.554300 10.444384 32 H 8.269702 5.156696 5.204179 5.567089 6.051173 33 H 5.038786 5.591034 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417098 2.022427 35 H 8.148650 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298017 7.699152 5.220276 5.094002 38 H 4.398593 11.097888 8.805078 7.151993 7.071878 39 H 6.757445 13.097928 10.465309 9.435296 9.331054 40 H 7.149425 11.715826 8.245323 9.025123 8.935046 41 H 4.950277 9.396656 5.974861 6.570534 6.508308 42 H 4.901822 6.196343 2.366402 3.300646 4.063062 43 H 3.913200 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034569 3.626497 3.383943 5.632835 12.978984 17 C 4.610842 4.169324 4.327231 6.712186 13.826957 18 C 5.335296 4.362099 4.820891 6.961698 13.814762 19 C 5.412010 3.913242 4.400701 6.210332 12.999965 20 C 4.899346 3.272984 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979644 7.010180 1.343711 6.858038 25 C 10.272615 9.277847 8.369643 2.435455 5.388488 26 C 11.277928 10.434703 9.440927 3.712325 4.831186 27 C 12.596234 11.653716 10.710032 4.854142 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139663 10.840687 10.125598 4.214260 3.511493 30 C 10.768600 9.523153 8.776188 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024867 3.517126 5.827886 13.201357 35 H 6.133679 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698454 38 H 11.127161 10.485718 9.398088 4.066487 5.633199 39 H 13.402271 12.556030 11.561412 5.818868 3.484594 40 H 12.634965 11.193347 10.589000 4.856648 3.491354 41 H 10.162367 8.782745 8.145456 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698870 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218517 5.641424 4.738768 5.883236 24 C 8.974040 7.624606 5.689300 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441278 10.018506 8.097807 7.286558 8.287247 27 C 12.703043 11.343868 9.339616 8.545738 9.479462 28 C 12.959989 11.785373 9.625550 8.829254 9.615488 29 C 11.995008 10.981005 8.733579 7.926249 8.588410 30 C 10.654057 9.608269 7.394734 6.553237 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415868 9.845803 8.110177 7.328409 8.435423 39 H 13.575851 12.131043 10.206426 9.435257 10.422350 40 H 12.383786 11.525601 9.208676 8.423843 8.950409 41 H 9.942336 9.061688 6.785476 5.939904 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165856 5.524379 4.314033 23 C 6.509101 7.736557 8.338000 7.848754 6.698770 24 C 6.612694 7.740265 8.114285 7.460820 6.338334 25 C 7.918073 8.963331 9.218844 8.503294 7.447995 26 C 9.070631 10.160496 10.505109 9.842210 8.768887 27 C 10.293119 11.323652 11.579138 10.873454 9.851292 28 C 10.502778 11.427557 11.517004 10.733068 9.795340 29 C 9.532315 10.384466 10.362720 9.524619 8.637413 30 C 8.201823 9.107611 9.154041 8.336019 7.386556 31 C 11.862276 12.741440 12.770136 11.966730 11.077669 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368903 8.601700 9.281317 8.861149 7.728434 38 H 9.134992 10.296079 10.773649 10.186381 9.068257 39 H 11.194576 12.254182 12.567273 11.893919 10.855603 40 H 9.929288 10.678607 10.518703 9.629453 8.837177 41 H 7.500181 8.329221 8.265388 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544525 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636605 6.310906 6.641692 8.012569 35 H 6.067219 7.165130 9.292813 9.036997 10.083747 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199337 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954313 6.188698 5.904564 4.627129 3.408401 41 H 4.473336 3.765978 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081435 5.890117 7.081461 43 H 2.828947 3.538337 5.256496 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852368 11.528236 33 H 9.589479 10.945749 11.504646 10.809026 9.434465 34 H 9.054415 10.332282 10.679866 9.820277 8.468724 35 H 11.375063 12.405001 12.283320 11.103565 9.947074 36 H 6.241205 7.311720 7.303597 6.217306 4.921499 37 H 2.892100 4.220926 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245912 9.402221 9.547362 8.565573 7.282982 43 H 7.731377 8.995346 9.398642 8.628813 7.304434 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494647 5.436344 6.991741 4.274675 0.000000 36 H 8.619624 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331815 7.063749 10.222192 38 H 4.581907 12.432691 9.311396 8.993241 11.677568 39 H 2.669250 14.558621 11.667736 11.168294 13.399984 40 H 2.672855 13.185778 11.440793 10.317021 11.195640 41 H 4.600288 10.766881 8.997362 7.879577 9.036735 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589294 2.240904 0.000000 39 H 8.311505 4.674707 2.460691 0.000000 40 H 6.547361 6.311438 4.962533 4.303520 0.000000 41 H 4.118547 4.774536 4.300161 4.962437 2.487305 42 H 2.700719 7.058686 8.381384 10.315770 8.934392 43 H 3.403370 6.086129 7.641353 9.793950 9.193229 41 42 43 41 H 0.000000 42 H 6.583049 0.000000 43 H 6.829265 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159170974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709508329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000037 -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2282 2104. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 0.000000005 -0.000000019 2 9 -0.000000481 -0.000000437 0.000000215 3 9 -0.000000702 0.000000192 -0.000000060 4 8 0.000000177 0.000000121 -0.000000055 5 1 0.000000199 -0.000000083 0.000000032 6 7 -0.000000220 0.000000552 -0.000000257 7 7 -0.000000532 0.000000540 -0.000000240 8 7 -0.000000243 0.000000533 -0.000000241 9 7 0.000000160 -0.000000037 -0.000000005 10 7 0.000000518 -0.000000496 0.000000216 11 6 -0.000000504 0.000000578 -0.000000247 12 6 -0.000000059 0.000000531 -0.000000228 13 6 -0.000000174 0.000000464 -0.000000214 14 6 -0.000000094 0.000000187 -0.000000067 15 6 -0.000000371 -0.000000029 -0.000000004 16 6 -0.000000301 -0.000000149 0.000000083 17 6 -0.000000534 -0.000000280 0.000000151 18 6 -0.000000825 -0.000000294 0.000000159 19 6 -0.000000898 -0.000000166 0.000000051 20 6 -0.000000666 -0.000000003 -0.000000001 21 6 -0.000000084 0.000000080 -0.000000044 22 6 0.000000166 0.000000003 0.000000007 23 6 0.000000667 -0.000000107 0.000000020 24 6 0.000000423 -0.000000115 0.000000045 25 6 0.000000446 -0.000000188 0.000000095 26 6 0.000000726 -0.000000216 0.000000109 27 6 0.000000740 -0.000000249 0.000000128 28 6 0.000000478 -0.000000346 0.000000177 29 6 0.000000197 -0.000000353 0.000000182 30 6 0.000000180 -0.000000234 0.000000114 31 6 0.000000519 -0.000000450 0.000000132 32 1 -0.000000700 0.000000592 -0.000000260 33 1 0.000000181 0.000000502 -0.000000233 34 1 -0.000000087 -0.000000162 0.000000077 35 1 -0.000000991 -0.000000437 0.000000220 36 1 -0.000000294 0.000000083 -0.000000033 37 1 0.000000895 -0.000000145 0.000000059 38 1 0.000000938 -0.000000168 0.000000053 39 1 0.000000967 -0.000000299 0.000000113 40 1 0.000000002 -0.000000389 0.000000166 41 1 -0.000000029 -0.000000246 0.000000107 42 1 -0.000000362 0.000000527 -0.000000236 43 1 0.000000028 0.000000587 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000008 Search for a local minimum. Step number 174 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -4.46D-11 DEPred=-1.34D-11 R= 3.32D+00 Trust test= 3.32D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.06942053D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 -0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 0.00000 0.00000 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26745 0.00000 0.00000 0.00000 0.00000 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96711 0.00000 0.00000 0.00001 0.00001 -2.96710 D80 0.17258 0.00000 0.00000 0.00001 0.00001 0.17259 D81 0.19365 0.00000 0.00000 0.00001 0.00001 0.19366 D82 -2.94984 0.00000 0.00000 0.00001 0.00001 -2.94983 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.973750D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320775 7.767731 2 9 0 -0.083842 7.408600 1.301446 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705914 5.902439 5.080487 5 1 0 1.752993 5.744110 5.047657 6 7 0 4.790324 6.209158 1.518913 7 7 0 4.790075 8.214288 2.570610 8 7 0 4.681791 7.206337 3.464340 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178037 15.967690 11 6 0 4.855795 7.563836 1.424000 12 6 0 4.670868 6.022908 2.818364 13 6 0 4.425362 7.483147 4.851301 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191946 17 6 0 0.638653 8.094495 2.203733 18 6 0 0.638890 9.495167 2.177021 19 6 0 1.427193 10.145337 3.095517 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215269 6.443646 12.212630 27 6 0 0.857629 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622545 9.153152 12.534083 30 6 0 0.980659 8.665576 11.286985 31 6 0 0.188209 8.776317 14.918944 32 1 0 4.962248 8.086597 0.483652 33 1 0 4.574559 5.079707 3.334968 34 1 0 1.295443 6.306363 3.159606 35 1 0 -0.023151 10.010623 1.482522 36 1 0 2.585215 8.898027 6.640208 37 1 0 1.578054 4.605300 10.009650 38 1 0 1.460680 5.391829 12.104707 39 1 0 0.813015 6.251917 14.317348 40 1 0 0.390586 10.204666 12.668829 41 1 0 1.034830 9.330056 10.431266 42 1 0 4.729542 8.509722 5.044911 43 1 0 5.000976 6.799668 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024286 5.449543 4.138074 4.679069 7 N 6.491395 5.100488 3.470617 3.998482 4.632647 8 N 5.317806 5.237392 3.644848 2.866386 3.636325 9 N 2.607648 7.746690 4.761307 4.199634 4.222801 10 N 9.350052 14.772625 11.586176 11.713421 11.598236 11 C 7.237121 4.943595 4.665111 4.555450 5.105847 12 C 5.580275 5.179619 4.879062 2.998792 3.682590 13 C 4.263125 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665310 6.088161 4.896625 4.846888 25 C 3.993159 9.902545 7.084263 6.353099 6.278001 26 C 4.687197 11.030537 8.429300 7.306325 7.219095 27 C 6.065417 12.208972 9.442358 8.645342 8.545563 28 C 6.766600 12.375471 9.301524 9.129896 9.028252 29 C 6.313869 11.389230 8.105417 8.394263 8.303376 30 C 5.003750 10.120481 6.907155 7.009426 6.932581 31 C 8.190932 13.688714 10.543687 10.554300 10.444383 32 H 8.269701 5.156694 5.204179 5.567089 6.051174 33 H 5.038784 5.591033 5.505777 2.686180 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148652 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298021 7.699152 5.220276 5.094003 38 H 4.398593 11.097898 8.805074 7.151992 7.071881 39 H 6.757445 13.097937 10.465306 9.435296 9.331056 40 H 7.149425 11.715821 8.245328 9.025123 8.935043 41 H 4.950277 9.396649 5.974866 6.570534 6.508304 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343649 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080826 16 C 4.034568 3.626497 3.383942 5.632837 12.978985 17 C 4.610840 4.169324 4.327230 6.712188 13.826960 18 C 5.335294 4.362098 4.820890 6.961700 13.814765 19 C 5.412009 3.913241 4.400700 6.210333 12.999968 20 C 4.899346 3.272984 3.448522 5.075151 12.145067 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838780 2.308627 7.765167 24 C 8.852586 7.979643 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369643 2.435455 5.388488 26 C 11.277925 10.434699 9.440923 3.712325 4.831186 27 C 12.596231 11.653713 10.710029 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592704 29 C 12.139664 10.840690 10.125601 4.214261 3.511493 30 C 10.768601 9.523156 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083699 34 H 3.862062 4.024867 3.517125 5.827887 13.201358 35 H 6.133677 5.251466 5.824783 7.895465 14.509351 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127156 10.485711 9.398081 4.066485 5.633199 39 H 13.402267 12.556025 11.561406 5.818867 3.484594 40 H 12.634968 11.193353 10.589005 4.856649 3.491354 41 H 10.162371 8.782751 8.145462 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962570 3.643649 3.527632 2.561685 1.397339 17 C 4.321328 4.574714 4.660744 3.838275 2.404175 18 C 4.698869 5.359548 5.053451 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640914 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974039 7.624605 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018503 8.097802 7.286557 8.287248 27 C 12.703041 11.343865 9.339612 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588410 30 C 10.654060 9.608271 7.394737 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404451 3.747405 2.778408 2.175329 35 H 5.458416 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557265 5.689066 6.847424 38 H 11.415862 9.845797 8.110168 7.328407 8.435425 39 H 13.575847 12.131038 10.206420 9.435256 10.422353 40 H 12.383790 11.525605 9.208682 8.423845 8.950409 41 H 9.942341 9.061692 6.785483 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031893 4.286619 3.005127 22 C 4.542736 5.742098 6.165857 5.524380 4.314034 23 C 6.509104 7.736560 8.338003 7.848756 6.698771 24 C 6.612696 7.740267 8.114288 7.460822 6.338335 25 C 7.918075 8.963334 9.218847 8.503296 7.447996 26 C 9.070635 10.160502 10.505115 9.842213 8.768888 27 C 10.293123 11.323658 11.579144 10.873458 9.851293 28 C 10.502779 11.427559 11.517007 10.733071 9.795342 29 C 9.532314 10.384466 10.362720 9.524621 8.637415 30 C 8.201822 9.107610 9.154041 8.336020 7.386557 31 C 11.862277 12.741442 12.770139 11.966733 11.077671 32 H 4.597015 4.653194 4.852112 4.853542 4.740925 33 H 3.998328 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368905 8.601703 9.281320 8.861151 7.728436 38 H 9.134998 10.296087 10.773656 10.186385 9.068257 39 H 11.194581 12.254189 12.567280 11.893923 10.855605 40 H 9.929286 10.678604 10.518702 9.629453 8.837179 41 H 7.500178 8.329217 8.265385 7.391335 6.490453 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826875 9.942857 11.273785 33 H 4.648789 5.306277 6.699936 7.282975 8.733572 34 H 3.892986 4.636606 6.310908 6.641693 8.012571 35 H 6.067219 7.165132 9.292817 9.037000 10.083751 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878245 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904563 4.627130 3.408401 41 H 4.473339 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538336 5.256493 5.446294 6.767966 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663951 13.865459 12.852371 11.528238 33 H 9.589475 10.945745 11.504645 10.809028 9.434466 34 H 9.054419 10.332286 10.679867 9.820275 8.468722 35 H 11.375070 12.405008 12.283324 11.103566 9.947074 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220926 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245906 9.402216 9.547362 8.565577 7.282987 43 H 7.731370 8.995340 9.398641 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066841 4.876005 3.505430 0.000000 35 H 13.494651 5.436343 6.991739 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590161 10.691905 7.331813 7.063751 10.222196 38 H 4.581907 12.432685 9.311390 8.993247 11.677577 39 H 2.669250 14.558617 11.667732 11.168299 13.399993 40 H 2.672855 13.185782 11.440796 10.317018 11.195637 41 H 4.600288 10.766885 8.997366 7.879573 9.036731 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547364 6.311436 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381374 10.315762 8.934400 43 H 3.403371 6.086126 7.641341 9.793942 9.193235 41 42 43 41 H 0.000000 42 H 6.583058 0.000000 43 H 6.829274 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159098667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709435945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2957 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2468 1737. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000000051 -0.000000076 2 9 -0.000000474 -0.000000434 0.000000223 3 9 -0.000000721 0.000000169 -0.000000081 4 8 0.000000184 0.000000098 -0.000000066 5 1 0.000000200 -0.000000073 0.000000035 6 7 -0.000000227 0.000000551 -0.000000266 7 7 -0.000000540 0.000000552 -0.000000256 8 7 -0.000000250 0.000000534 -0.000000243 9 7 0.000000152 -0.000000146 0.000000035 10 7 0.000000511 -0.000000483 0.000000241 11 6 -0.000000494 0.000000586 -0.000000244 12 6 -0.000000051 0.000000518 -0.000000228 13 6 -0.000000171 0.000000461 -0.000000215 14 6 -0.000000077 0.000000157 -0.000000087 15 6 -0.000000338 -0.000000006 0.000000048 16 6 -0.000000339 -0.000000183 0.000000035 17 6 -0.000000551 -0.000000282 0.000000122 18 6 -0.000000803 -0.000000246 0.000000182 19 6 -0.000000885 -0.000000261 0.000000076 20 6 -0.000000664 0.000000112 -0.000000018 21 6 -0.000000096 0.000000081 -0.000000040 22 6 0.000000137 0.000000076 0.000000093 23 6 0.000000645 -0.000000058 0.000000087 24 6 0.000000432 -0.000000014 0.000000007 25 6 0.000000447 -0.000000189 0.000000064 26 6 0.000000735 -0.000000204 0.000000035 27 6 0.000000748 -0.000000334 0.000000127 28 6 0.000000484 -0.000000336 0.000000139 29 6 0.000000216 -0.000000308 0.000000096 30 6 0.000000201 -0.000000291 0.000000095 31 6 0.000000492 -0.000000420 0.000000226 32 1 -0.000000701 0.000000591 -0.000000259 33 1 0.000000179 0.000000501 -0.000000226 34 1 -0.000000085 -0.000000180 0.000000081 35 1 -0.000000998 -0.000000444 0.000000222 36 1 -0.000000294 0.000000097 -0.000000039 37 1 0.000000897 -0.000000155 0.000000053 38 1 0.000000926 -0.000000170 0.000000061 39 1 0.000000955 -0.000000310 0.000000137 40 1 0.000000004 -0.000000375 0.000000182 41 1 -0.000000024 -0.000000253 0.000000132 42 1 -0.000000362 0.000000540 -0.000000235 43 1 0.000000030 0.000000582 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000998 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 175 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 Trust test= 0.00D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.76371763D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 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2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00004 -0.00004 -2.96714 D80 0.17259 -0.00000 0.00000 -0.00004 -0.00004 0.17256 D81 0.19366 -0.00000 0.00000 -0.00004 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-3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.485323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190907 5.320774 7.767732 2 9 0 -0.083850 7.408578 1.301459 3 9 0 3.023835 10.139020 4.855564 4 8 0 2.705931 5.902438 5.080489 5 1 0 1.753011 5.744101 5.047658 6 7 0 4.790331 6.209171 1.518909 7 7 0 4.790069 8.214301 2.570605 8 7 0 4.681795 7.206349 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112506 9.178045 15.967686 11 6 0 4.855792 7.563849 1.423996 12 6 0 4.670880 6.022920 2.818361 13 6 0 4.425367 7.483157 4.851298 14 6 0 2.925408 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313788 7.389142 3.191953 17 6 0 0.638644 8.094478 2.203742 18 6 0 0.638871 9.495150 2.177030 19 6 0 1.427173 10.145326 3.095522 20 6 0 2.153021 9.479379 4.039609 21 6 0 2.572279 7.821417 6.510675 22 6 0 2.210272 7.097096 7.635761 23 6 0 1.754872 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215220 6.443638 12.212620 27 6 0 0.857580 6.921029 13.464285 28 6 0 0.557676 8.280375 13.629491 29 6 0 0.622591 9.153162 12.534088 30 6 0 0.980704 8.665584 11.286991 31 6 0 0.188209 8.776323 14.918940 32 1 0 4.962238 8.086610 0.483647 33 1 0 4.574579 5.079718 3.334965 34 1 0 1.295450 6.306351 3.159613 35 1 0 -0.023178 10.010601 1.482535 36 1 0 2.585218 8.898027 6.640208 37 1 0 1.578060 4.605297 10.009649 38 1 0 1.460591 5.391812 12.104691 39 1 0 0.812929 6.251905 14.317331 40 1 0 0.390669 10.204684 12.668841 41 1 0 1.034911 9.330070 10.431279 42 1 0 4.729541 8.509735 5.044907 43 1 0 5.000988 6.799683 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165622 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825983 5.024292 5.449541 4.138074 4.679067 7 N 6.491399 5.100492 3.470614 3.998482 4.632644 8 N 5.317812 5.237395 3.644846 2.866386 3.636323 9 N 2.607648 7.746682 4.761307 4.199634 4.222802 10 N 9.350054 14.772612 11.586172 11.713422 11.598239 11 C 7.237125 4.943601 4.665108 4.555450 5.105845 12 C 5.580282 5.179623 4.879061 2.998793 3.682588 13 C 4.263132 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097572 2.351114 3.640562 2.777575 2.518475 17 C 6.407881 1.344088 4.111137 4.165860 3.854081 18 C 7.147740 2.375444 3.643785 5.060671 4.853059 19 C 6.759374 3.604392 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744138 4.200557 2.863967 2.956005 23 C 1.696514 8.524875 6.629816 4.442439 4.359704 24 C 2.562703 8.665297 6.088162 4.896626 4.846888 25 C 3.993160 9.902532 7.084263 6.353100 6.278001 26 C 4.687197 11.030509 8.429306 7.306327 7.219089 27 C 6.065418 12.208945 9.442362 8.645344 8.545559 28 C 6.766602 12.375458 9.301521 9.129898 9.028254 29 C 6.313871 11.389232 8.105407 8.394264 8.303384 30 C 5.003752 10.120484 6.907145 7.009427 6.932590 31 C 8.190934 13.688702 10.543683 10.554301 10.444386 32 H 8.269705 5.156700 5.204176 5.567089 6.051172 33 H 5.038792 5.591038 5.505775 2.686180 3.366893 34 H 4.796662 2.563223 4.533533 2.417099 2.022424 35 H 8.148641 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151799 2.217522 3.379475 3.629880 37 H 2.431806 9.298005 7.699152 5.220276 5.094000 38 H 4.398594 11.097859 8.805087 7.151995 7.071870 39 H 6.757446 13.097902 10.465314 9.435297 9.331048 40 H 7.149427 11.715833 8.245312 9.025123 8.935055 41 H 4.950279 9.396668 5.974848 6.570534 6.508319 42 H 4.901827 6.196345 2.366401 3.300646 4.063061 43 H 3.913208 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670257 12.080820 16 C 4.034571 3.626499 3.383944 5.632831 12.978978 17 C 4.610845 4.169326 4.327233 6.712180 13.826948 18 C 5.335299 4.362101 4.820893 6.961692 13.814751 19 C 5.412011 3.913242 4.400701 6.210326 12.999956 20 C 4.899346 3.272983 3.448521 5.075147 12.145059 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697836 5.793039 4.849860 1.338656 8.896439 23 C 8.476240 7.957150 6.838787 2.308627 7.765170 24 C 8.852590 7.979646 7.010183 1.343711 6.858038 25 C 10.272618 9.277848 8.369647 2.435455 5.388488 26 C 11.277936 10.434713 9.440939 3.712328 4.831187 27 C 12.596241 11.653724 10.710042 4.854143 3.507450 28 C 12.995055 11.841304 11.022353 5.056574 2.592704 29 C 12.139659 10.840679 10.125592 4.214257 3.511493 30 C 10.768596 9.523146 8.776182 2.830227 4.833904 31 C 14.398981 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083703 34 H 3.862066 4.024869 3.517128 5.827882 13.201352 35 H 6.133683 5.251470 5.824786 7.895454 14.509333 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218664 8.870247 7.696736 3.344740 7.698458 38 H 11.127176 10.485736 9.398108 4.066492 5.633198 39 H 13.402282 12.556042 11.561426 5.818870 3.484595 40 H 12.634957 11.193333 10.588988 4.856644 3.491355 41 H 10.162358 8.782729 8.145442 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764987 11.966586 43 H 4.011318 3.242778 2.081803 4.627145 11.906995 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321332 4.574717 4.660745 3.838275 2.404175 18 C 4.698873 5.359551 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442461 22 C 6.767767 5.515051 3.578956 2.564514 3.640911 23 C 8.806898 7.218522 5.641429 4.738769 5.883232 24 C 8.974042 7.624610 5.689304 4.788991 5.792463 25 C 10.328739 9.050335 7.007737 6.153478 7.062415 26 C 11.441287 10.018517 8.097821 7.286561 8.287241 27 C 12.703050 11.343877 9.339627 8.545740 9.479456 28 C 12.959990 11.785376 9.625553 8.829253 9.615484 29 C 11.995002 10.981002 8.733572 7.926246 8.588407 30 C 10.654051 9.608266 7.394727 6.553235 7.256774 31 C 14.330735 13.194680 10.999237 10.223307 10.967822 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458422 6.302397 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654532 7.955489 6.557272 5.689066 6.847418 38 H 11.415884 9.845821 8.110200 7.328416 8.435417 39 H 13.575862 12.131056 10.206442 9.435261 10.422344 40 H 12.383775 11.525593 9.208663 8.423838 8.950407 41 H 9.942324 9.061679 6.785459 5.939899 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542731 5.742091 6.165850 5.524375 4.314031 23 C 6.509094 7.736547 8.337990 7.848747 6.698766 24 C 6.612688 7.740256 8.114277 7.460813 6.338330 25 C 7.918067 8.963322 9.218835 8.503287 7.447991 26 C 9.070619 10.160479 10.505093 9.842199 8.768883 27 C 10.293108 11.323636 11.579122 10.873443 9.851287 28 C 10.502772 11.427548 11.516994 10.733060 9.795335 29 C 9.532314 10.384465 10.362716 9.524614 8.637408 30 C 8.201823 9.107611 9.154039 8.336014 7.386551 31 C 11.862270 12.741431 12.770125 11.966721 11.077664 32 H 4.597018 4.653199 4.852117 4.853544 4.740925 33 H 3.998331 5.085276 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368895 8.601690 9.281307 8.861141 7.728430 38 H 9.134976 10.296057 10.773629 10.186370 9.068254 39 H 11.194561 12.254161 12.567253 11.893906 10.855598 40 H 9.929291 10.678611 10.518704 9.629449 8.837171 41 H 7.500187 8.329230 8.265393 7.391335 6.490447 42 H 4.044322 4.998009 5.092087 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020969 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959176 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726914 9.826878 9.942859 11.273787 33 H 4.648790 5.306280 6.699944 7.282981 8.733578 34 H 3.892985 4.636602 6.310899 6.641686 8.012564 35 H 6.067216 7.165124 9.292802 9.036986 10.083735 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199343 4.841627 2.722698 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697413 3.880051 6.081441 5.890121 7.081465 43 H 2.828948 3.538342 5.256506 5.446304 6.767974 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663959 13.865458 12.852362 11.528229 33 H 9.589490 10.945759 11.504650 10.809025 9.434463 34 H 9.054403 10.332271 10.679861 9.820278 8.468726 35 H 11.375042 12.404980 12.283307 11.103561 9.947071 36 H 6.241209 7.311722 7.303595 6.217300 4.921493 37 H 2.892098 4.220926 5.258388 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245927 9.402234 9.547364 8.565563 7.282972 43 H 7.731396 8.995363 9.398647 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926469 4.161934 0.000000 34 H 12.066836 4.876008 3.505434 0.000000 35 H 13.494633 5.436349 6.991743 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527121 5.885843 37 H 6.590166 10.691909 7.331821 7.063741 10.222179 38 H 4.581906 12.432705 9.311414 8.993224 11.677542 39 H 2.669250 14.558630 11.667750 11.168279 13.399957 40 H 2.672855 13.185766 11.440787 10.317027 11.195641 41 H 4.600288 10.766869 8.997355 7.879586 9.036741 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777107 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589303 2.240895 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547352 6.311445 4.962533 4.303520 0.000000 41 H 4.118535 4.774543 4.300161 4.962437 2.487304 42 H 2.700718 7.058692 8.381410 10.315788 8.934373 43 H 3.403369 6.086138 7.641385 9.793974 9.193214 41 42 43 41 H 0.000000 42 H 6.583027 0.000000 43 H 6.829246 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159689514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710027061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000037 -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3362 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2515 341. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000516 0.000000058 0.000000024 2 9 -0.000000507 -0.000000458 0.000000183 3 9 -0.000000720 0.000000191 -0.000000076 4 8 0.000000187 0.000000155 -0.000000041 5 1 0.000000197 -0.000000076 0.000000031 6 7 -0.000000182 0.000000555 -0.000000208 7 7 -0.000000509 0.000000579 -0.000000222 8 7 -0.000000208 0.000000520 -0.000000224 9 7 0.000000131 -0.000000048 0.000000072 10 7 0.000000526 -0.000000508 0.000000193 11 6 -0.000000554 0.000000529 -0.000000250 12 6 -0.000000108 0.000000521 -0.000000273 13 6 -0.000000153 0.000000502 -0.000000212 14 6 -0.000000169 0.000000057 -0.000000041 15 6 -0.000000376 0.000000062 -0.000000043 16 6 -0.000000278 -0.000000177 0.000000119 17 6 -0.000000539 -0.000000306 0.000000167 18 6 -0.000000869 -0.000000378 0.000000094 19 6 -0.000000842 0.000000015 0.000000123 20 6 -0.000000626 -0.000000100 0.000000033 21 6 -0.000000064 0.000000091 0.000000019 22 6 0.000000221 -0.000000034 -0.000000136 23 6 0.000000676 -0.000000119 0.000000023 24 6 0.000000422 -0.000000153 0.000000031 25 6 0.000000454 -0.000000207 0.000000089 26 6 0.000000720 -0.000000205 0.000000130 27 6 0.000000762 -0.000000275 0.000000096 28 6 0.000000491 -0.000000359 0.000000136 29 6 0.000000193 -0.000000358 0.000000163 30 6 0.000000171 -0.000000236 0.000000142 31 6 0.000000499 -0.000000423 0.000000191 32 1 -0.000000697 0.000000598 -0.000000258 33 1 0.000000187 0.000000509 -0.000000246 34 1 -0.000000085 -0.000000156 0.000000071 35 1 -0.000001012 -0.000000403 0.000000181 36 1 -0.000000290 0.000000071 -0.000000033 37 1 0.000000904 -0.000000096 0.000000027 38 1 0.000000945 -0.000000147 0.000000061 39 1 0.000000972 -0.000000291 0.000000115 40 1 -0.000000007 -0.000000384 0.000000172 41 1 -0.000000038 -0.000000234 0.000000097 42 1 -0.000000366 0.000000534 -0.000000233 43 1 0.000000025 0.000000585 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001012 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000022 Search for a local minimum. Step number 176 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -4.59D-11 DEPred=-3.49D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.22394035D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00006 0.00006 -2.96708 D80 0.17256 0.00000 0.00000 0.00006 0.00006 0.17262 D81 0.19362 0.00000 0.00000 0.00007 0.00007 0.19369 D82 -2.94987 0.00000 0.00000 0.00007 0.00007 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.314542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767731 2 9 0 -0.083835 7.408614 1.301437 3 9 0 3.023853 10.139019 4.855569 4 8 0 2.705902 5.902440 5.080486 5 1 0 1.752980 5.744115 5.047656 6 7 0 4.790319 6.209150 1.518916 7 7 0 4.790079 8.214280 2.570613 8 7 0 4.681789 7.206329 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112506 9.178031 15.967693 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670860 6.022900 2.818367 13 6 0 4.425358 7.483140 4.851304 14 6 0 2.925394 7.294826 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313789 7.389162 3.191941 17 6 0 0.638660 8.094506 2.203726 18 6 0 0.638904 9.495178 2.177014 19 6 0 1.427206 10.145344 3.095513 20 6 0 2.153038 9.479388 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215301 6.443652 12.212636 27 6 0 0.857661 6.921039 13.464303 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622516 9.153145 12.534079 30 6 0 0.980631 8.665571 11.286981 31 6 0 0.188210 8.776313 14.918946 32 1 0 4.962253 8.086588 0.483655 33 1 0 4.574546 5.079700 3.334970 34 1 0 1.295439 6.306370 3.159601 35 1 0 -0.023132 10.010636 1.482512 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460738 5.391840 12.104716 39 1 0 0.813071 6.251924 14.317359 40 1 0 0.390533 10.204655 12.668822 41 1 0 1.034778 9.330048 10.431258 42 1 0 4.729542 8.509715 5.044914 43 1 0 5.000968 6.799659 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165640 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578995 0.966543 0.000000 6 N 6.825974 5.024280 5.449544 4.138073 4.679070 7 N 6.491392 5.100485 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761308 4.199633 4.222801 10 N 9.350051 14.772635 11.586180 11.713420 11.598234 11 C 7.237118 4.943590 4.665113 4.555450 5.105848 12 C 5.580270 5.179615 4.879064 2.998792 3.682591 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147755 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629816 4.442438 4.359707 24 C 2.562702 8.665319 6.088161 4.896624 4.846888 25 C 3.993159 9.902555 7.084264 6.353098 6.278000 26 C 4.687196 11.030556 8.429296 7.306324 7.219099 27 C 6.065417 12.208990 9.442356 8.645341 8.545565 28 C 6.766599 12.375481 9.301527 9.129895 9.028250 29 C 6.313868 11.389231 8.105424 8.394262 8.303371 30 C 5.003749 10.120480 6.907161 7.009425 6.932576 31 C 8.190931 13.688724 10.543690 10.554299 10.444381 32 H 8.269698 5.156688 5.204181 5.567088 6.051175 33 H 5.038779 5.591030 5.505778 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298032 7.699152 5.220276 5.094005 38 H 4.398593 11.097924 8.805065 7.151990 7.071888 39 H 6.757445 13.097962 10.465302 9.435294 9.331061 40 H 7.149424 11.715815 8.245339 9.025122 8.935035 41 H 4.950276 9.396639 5.974877 6.570533 6.508294 42 H 4.901816 6.196341 2.366403 3.300646 4.063062 43 H 3.913189 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080831 16 C 4.034564 3.626495 3.383941 5.632841 12.978991 17 C 4.610836 4.169321 4.327228 6.712193 13.826969 18 C 5.335290 4.362095 4.820888 6.961707 13.814776 19 C 5.412006 3.913240 4.400699 6.210338 12.999978 20 C 4.899345 3.272983 3.448522 5.075154 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388488 26 C 11.277916 10.434690 9.440913 3.712323 4.831186 27 C 12.596224 11.653706 10.710020 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139667 10.840697 10.125606 4.214263 3.511493 30 C 10.768604 9.523163 8.776196 2.830234 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083695 34 H 3.862058 4.024865 3.517123 5.827890 13.201362 35 H 6.133672 5.251463 5.824781 7.895473 14.509366 36 H 6.190330 4.678733 4.164563 2.552755 9.713809 37 H 9.218654 8.870239 7.696726 3.344740 7.698448 38 H 11.127142 10.485695 9.398062 4.066481 5.633199 39 H 13.402257 12.556013 11.561393 5.818865 3.484594 40 H 12.634975 11.193365 10.589016 4.856652 3.491354 41 H 10.162378 8.782765 8.145475 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966586 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218510 5.641417 4.738768 5.883241 24 C 8.974036 7.624601 5.689294 4.788989 5.792471 25 C 10.328734 9.050326 7.007729 6.153477 7.062424 26 C 11.441267 10.018493 8.097790 7.286554 8.287253 27 C 12.703034 11.343857 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995015 10.981010 8.733588 7.926252 8.588413 30 C 10.654064 9.608274 7.394743 6.553241 7.256779 31 C 14.330735 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778407 2.175329 35 H 5.458410 6.302389 6.125852 5.454145 3.887052 36 H 5.843324 5.217542 2.930566 2.194422 2.681882 37 H 9.654525 7.955477 6.557260 5.689066 6.847428 38 H 11.415848 9.845781 8.110148 7.328401 8.435430 39 H 13.575837 12.131027 10.206405 9.435252 10.422359 40 H 12.383800 11.525612 9.208694 8.423849 8.950411 41 H 9.942351 9.061701 6.785498 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542740 5.742103 6.165862 5.524384 4.314036 23 C 6.509111 7.736568 8.338012 7.848763 6.698775 24 C 6.612702 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218857 8.503304 7.448001 26 C 9.070646 10.160517 10.505130 9.842223 8.768893 27 C 10.293134 11.323673 11.579160 10.873469 9.851298 28 C 10.502785 11.427568 11.517018 10.733080 9.795347 29 C 9.532316 10.384468 10.362725 9.524627 8.637420 30 C 8.201822 9.107611 9.154044 8.336024 7.386562 31 C 11.862283 12.741451 12.770150 11.966742 11.077677 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027155 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368912 8.601712 9.281330 8.861158 7.728439 38 H 9.135012 10.296107 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567299 11.893936 10.855610 40 H 9.929284 10.678602 10.518702 9.629458 8.837184 41 H 7.500173 8.329210 8.265381 7.391336 6.490457 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104803 4.159749 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648788 5.306274 6.699930 7.282970 8.733567 34 H 3.892988 4.636610 6.310914 6.641699 8.012576 35 H 6.067222 7.165138 9.292828 9.037011 10.083763 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188701 5.904560 4.627130 3.408401 41 H 4.473345 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890111 7.081457 43 H 2.828946 3.538331 5.256485 5.446287 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852376 11.528243 33 H 9.589465 10.945736 11.504641 10.809029 9.434468 34 H 9.054430 10.332296 10.679871 9.820275 8.468721 35 H 11.375089 12.405028 12.283338 11.103571 9.947078 36 H 6.241200 7.311717 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258380 5.288541 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245892 9.402205 9.547360 8.565586 7.282996 43 H 7.731352 8.995325 9.398636 8.628822 7.304444 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066846 4.876002 3.505427 0.000000 35 H 13.494665 5.436335 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885846 37 H 6.590157 10.691902 7.331808 7.063758 10.222207 38 H 4.581907 12.432672 9.311373 8.993262 11.677601 39 H 2.669250 14.558608 11.667719 11.168313 13.400017 40 H 2.672855 13.185793 11.440801 10.317013 11.195638 41 H 4.600288 10.766896 8.997373 7.879566 9.036727 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547373 6.311429 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700721 7.058679 8.381350 10.315745 8.934416 43 H 3.403372 6.086118 7.641312 9.793920 9.193249 41 42 43 41 H 0.000000 42 H 6.583078 0.000000 43 H 6.829291 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158975972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709313022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000060 0.000036 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000000027 0.000000016 2 9 -0.000000472 -0.000000438 0.000000217 3 9 -0.000000728 0.000000150 -0.000000088 4 8 0.000000107 0.000000059 -0.000000075 5 1 0.000000262 -0.000000074 0.000000032 6 7 -0.000000284 0.000000554 -0.000000290 7 7 -0.000000562 0.000000520 -0.000000263 8 7 -0.000000301 0.000000504 -0.000000250 9 7 0.000000184 -0.000000043 -0.000000050 10 7 0.000000510 -0.000000482 0.000000239 11 6 -0.000000425 0.000000615 -0.000000270 12 6 0.000000017 0.000000541 -0.000000192 13 6 -0.000000180 0.000000431 -0.000000183 14 6 -0.000000035 0.000000310 -0.000000080 15 6 -0.000000351 -0.000000094 0.000000073 16 6 -0.000000309 -0.000000118 0.000000063 17 6 -0.000000549 -0.000000365 0.000000122 18 6 -0.000000819 -0.000000237 0.000000163 19 6 -0.000000868 -0.000000160 0.000000071 20 6 -0.000000652 0.000000060 0.000000027 21 6 -0.000000123 0.000000080 -0.000000098 22 6 0.000000127 0.000000044 0.000000045 23 6 0.000000656 -0.000000064 -0.000000007 24 6 0.000000415 -0.000000148 0.000000133 25 6 0.000000444 -0.000000180 0.000000065 26 6 0.000000736 -0.000000227 0.000000061 27 6 0.000000714 -0.000000241 0.000000162 28 6 0.000000475 -0.000000343 0.000000173 29 6 0.000000208 -0.000000333 0.000000189 30 6 0.000000194 -0.000000261 0.000000114 31 6 0.000000530 -0.000000468 0.000000108 32 1 -0.000000703 0.000000591 -0.000000265 33 1 0.000000170 0.000000518 -0.000000218 34 1 -0.000000091 -0.000000168 0.000000083 35 1 -0.000001011 -0.000000443 0.000000224 36 1 -0.000000294 0.000000085 -0.000000042 37 1 0.000000897 -0.000000151 0.000000055 38 1 0.000000923 -0.000000167 0.000000055 39 1 0.000000962 -0.000000300 0.000000107 40 1 0.000000010 -0.000000396 0.000000165 41 1 -0.000000021 -0.000000244 0.000000111 42 1 -0.000000357 0.000000513 -0.000000247 43 1 0.000000029 0.000000598 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000020 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.50D-11 DEPred=-9.31D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.11854353D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 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2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92978 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00005 -0.00005 -2.96713 D80 0.17262 -0.00000 0.00000 -0.00005 -0.00005 0.17257 D81 0.19369 -0.00000 0.00000 -0.00005 -0.00005 0.19364 D82 -2.94980 -0.00000 0.00000 -0.00005 -0.00005 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.098230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083849 7.408586 1.301455 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790330 6.209167 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178042 15.967687 11 6 0 4.855794 7.563844 1.423997 12 6 0 4.670876 6.022916 2.818362 13 6 0 4.425366 7.483154 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313787 7.389146 3.191951 17 6 0 0.638646 8.094484 2.203740 18 6 0 0.638877 9.495156 2.177028 19 6 0 1.427179 10.145330 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215236 6.443641 12.212623 27 6 0 0.857596 6.921031 13.464288 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622576 9.153159 12.534086 30 6 0 0.980689 8.665582 11.286989 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962243 8.086606 0.483649 33 1 0 4.574572 5.079714 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023170 10.010608 1.482531 36 1 0 2.585217 8.898027 6.640207 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460620 5.391818 12.104696 39 1 0 0.812957 6.251909 14.317336 40 1 0 0.390641 10.204678 12.668837 41 1 0 1.034884 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044908 43 1 0 5.000984 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024292 5.449541 4.138075 4.679068 7 N 6.491398 5.100492 3.470615 3.998482 4.632646 8 N 5.317810 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222802 10 N 9.350053 14.772615 11.586173 11.713422 11.598238 11 C 7.237124 4.943601 4.665109 4.555451 5.105847 12 C 5.580279 5.179623 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861859 2.883500 2.397035 2.669617 22 C 1.781323 6.744140 4.200557 2.863966 2.956004 23 C 1.696514 8.524880 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846888 25 C 3.993159 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030518 8.429304 7.306326 7.219091 27 C 6.065418 12.208953 9.442361 8.645344 8.545560 28 C 6.766601 12.375462 9.301522 9.129897 9.028253 29 C 6.313870 11.389230 8.105410 8.394263 8.303381 30 C 5.003751 10.120482 6.907148 7.009426 6.932587 31 C 8.190933 13.688705 10.543685 10.554301 10.444385 32 H 8.269704 5.156701 5.204178 5.567090 6.051173 33 H 5.038789 5.591036 5.505775 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097872 8.805083 7.151994 7.071874 39 H 6.757445 13.097913 10.465312 9.435297 9.331050 40 H 7.149426 11.715828 8.245317 9.025123 8.935051 41 H 4.950278 9.396661 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913204 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125964 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632832 12.978979 17 C 4.610845 4.169327 4.327232 6.712182 13.826951 18 C 5.335299 4.362101 4.820892 6.961694 13.814754 19 C 5.412011 3.913243 4.400701 6.210328 12.999959 20 C 4.899347 3.272984 3.448522 5.075148 12.145061 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957149 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434709 9.440934 3.712327 4.831186 27 C 12.596238 11.653720 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830228 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083702 34 H 3.862066 4.024869 3.517127 5.827883 13.201354 35 H 6.133683 5.251470 5.824786 7.895457 14.509338 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485728 9.398099 4.066490 5.633198 39 H 13.402277 12.556037 11.561419 5.818869 3.484594 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162363 8.782737 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321333 4.574717 4.660745 3.838275 2.404175 18 C 4.698874 5.359551 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510355 1.473170 2.442461 22 C 6.767767 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883233 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007735 6.153478 7.062416 26 C 11.441283 10.018512 8.097815 7.286560 8.287243 27 C 12.703048 11.343873 9.339622 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995005 10.981004 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458422 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415877 9.845813 8.110189 7.328413 8.435420 39 H 13.575857 12.131050 10.206435 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950407 41 H 9.942330 9.061683 6.785467 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509097 7.736551 8.337994 7.848750 6.698768 24 C 6.612690 7.740260 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218838 8.503290 7.447992 26 C 9.070624 10.160486 10.505099 9.842203 8.768884 27 C 10.293112 11.323643 11.579129 10.873448 9.851289 28 C 10.502774 11.427551 11.516997 10.733063 9.795337 29 C 9.532314 10.384465 10.362716 9.524616 8.637410 30 C 8.201822 9.107610 9.154039 8.336016 7.386553 31 C 11.862271 12.741434 12.770129 11.966724 11.077666 32 H 4.597019 4.653200 4.852118 4.853545 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368898 8.601694 9.281311 8.861145 7.728432 38 H 9.134983 10.296067 10.773637 10.186375 9.068255 39 H 11.194567 12.254170 12.567261 11.893911 10.855600 40 H 9.929289 10.678608 10.518702 9.629450 8.837173 41 H 7.500184 8.329225 8.265390 7.391334 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892985 4.636603 6.310902 6.641688 8.012565 35 H 6.067217 7.165126 9.292806 9.036990 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697413 3.880049 6.081438 5.890119 7.081464 43 H 2.828948 3.538340 5.256501 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852365 11.528233 33 H 9.589485 10.945754 11.504649 10.809026 9.434464 34 H 9.054408 10.332275 10.679862 9.820276 8.468724 35 H 11.375050 12.404988 12.283312 11.103561 9.947071 36 H 6.241208 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245920 9.402228 9.547363 8.565568 7.282977 43 H 7.731387 8.995356 9.398645 8.628810 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876009 3.505433 0.000000 35 H 13.494638 5.436350 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885842 37 H 6.590164 10.691908 7.331818 7.063744 10.222184 38 H 4.581906 12.432699 9.311406 8.993231 11.677553 39 H 2.669250 14.558626 11.667744 11.168285 13.399968 40 H 2.672855 13.185772 11.440790 10.317023 11.195639 41 H 4.600288 10.766875 8.997359 7.879581 9.036737 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700719 7.058689 8.381398 10.315780 8.934382 43 H 3.403370 6.086134 7.641370 9.793963 9.193221 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159313440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709650944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000049 -0.000029 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1193 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2319 1446. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 0.000000027 -0.000000049 2 9 -0.000000491 -0.000000439 0.000000209 3 9 -0.000000713 0.000000202 -0.000000068 4 8 0.000000229 0.000000160 -0.000000038 5 1 0.000000160 -0.000000083 0.000000033 6 7 -0.000000168 0.000000542 -0.000000229 7 7 -0.000000507 0.000000558 -0.000000222 8 7 -0.000000197 0.000000549 -0.000000231 9 7 0.000000133 -0.000000059 0.000000054 10 7 0.000000521 -0.000000504 0.000000205 11 6 -0.000000569 0.000000553 -0.000000231 12 6 -0.000000122 0.000000526 -0.000000260 13 6 -0.000000159 0.000000494 -0.000000239 14 6 -0.000000149 0.000000066 -0.000000047 15 6 -0.000000384 0.000000063 -0.000000064 16 6 -0.000000298 -0.000000182 0.000000099 17 6 -0.000000531 -0.000000232 0.000000163 18 6 -0.000000833 -0.000000344 0.000000148 19 6 -0.000000899 -0.000000151 0.000000065 20 6 -0.000000648 -0.000000036 0.000000000 21 6 -0.000000054 0.000000086 0.000000001 22 6 0.000000199 -0.000000024 -0.000000041 23 6 0.000000672 -0.000000125 0.000000052 24 6 0.000000426 -0.000000082 -0.000000009 25 6 0.000000452 -0.000000196 0.000000094 26 6 0.000000719 -0.000000209 0.000000139 27 6 0.000000765 -0.000000274 0.000000100 28 6 0.000000481 -0.000000344 0.000000167 29 6 0.000000191 -0.000000364 0.000000155 30 6 0.000000171 -0.000000221 0.000000122 31 6 0.000000505 -0.000000429 0.000000173 32 1 -0.000000697 0.000000593 -0.000000257 33 1 0.000000189 0.000000493 -0.000000245 34 1 -0.000000085 -0.000000164 0.000000070 35 1 -0.000000984 -0.000000425 0.000000208 36 1 -0.000000293 0.000000081 -0.000000028 37 1 0.000000897 -0.000000134 0.000000054 38 1 0.000000948 -0.000000164 0.000000054 39 1 0.000000970 -0.000000301 0.000000121 40 1 -0.000000005 -0.000000381 0.000000169 41 1 -0.000000035 -0.000000247 0.000000105 42 1 -0.000000367 0.000000540 -0.000000227 43 1 0.000000026 0.000000578 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.64D-11 DEPred=-6.10D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.67151783D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92977 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00006 0.00006 -2.96707 D80 0.17257 0.00000 0.00000 0.00006 0.00006 0.17263 D81 0.19364 0.00000 0.00000 0.00006 0.00006 0.19370 D82 -2.94985 0.00000 0.00000 0.00006 0.00006 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.232880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320777 7.767731 2 9 0 -0.083835 7.408620 1.301435 3 9 0 3.023856 10.139019 4.855569 4 8 0 2.705898 5.902440 5.080485 5 1 0 1.752976 5.744117 5.047656 6 7 0 4.790317 6.209148 1.518916 7 7 0 4.790080 8.214277 2.570614 8 7 0 4.681788 7.206326 3.464344 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112508 9.178030 15.967694 11 6 0 4.855798 7.563825 1.424004 12 6 0 4.670857 6.022897 2.818367 13 6 0 4.425357 7.483137 4.851304 14 6 0 2.925393 7.294825 5.180925 15 6 0 2.069769 8.089622 4.135554 16 6 0 1.313788 7.389164 3.191940 17 6 0 0.638661 8.094510 2.203725 18 6 0 0.638908 9.495182 2.177013 19 6 0 1.427210 10.145346 3.095513 20 6 0 2.153041 9.479390 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210259 7.097099 7.635760 23 6 0 1.754865 5.480951 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215312 6.443654 12.212638 27 6 0 0.857672 6.921041 13.464305 28 6 0 0.557678 8.280368 13.629496 29 6 0 0.622505 9.153143 12.534078 30 6 0 0.980620 8.665569 11.286979 31 6 0 0.188209 8.776312 14.918946 32 1 0 4.962256 8.086585 0.483656 33 1 0 4.574541 5.079697 3.334970 34 1 0 1.295437 6.306373 3.159600 35 1 0 -0.023126 10.010642 1.482511 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460759 5.391844 12.104720 39 1 0 0.813091 6.251928 14.317363 40 1 0 0.390513 10.204651 12.668819 41 1 0 1.034760 9.330045 10.431254 42 1 0 4.729543 8.509711 5.044915 43 1 0 5.000966 6.799654 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165643 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578996 0.966543 0.000000 6 N 6.825973 5.024280 5.449544 4.138073 4.679071 7 N 6.491391 5.100485 3.470619 3.998482 4.632649 8 N 5.317801 5.237390 3.644850 2.866386 3.636327 9 N 2.607649 7.746698 4.761308 4.199633 4.222800 10 N 9.350050 14.772636 11.586181 11.713420 11.598233 11 C 7.237117 4.943590 4.665113 4.555450 5.105849 12 C 5.580269 5.179614 4.879063 2.998792 3.682591 13 C 4.263119 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097587 2.351114 3.640562 2.777575 2.518481 17 C 6.407899 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604392 2.376366 4.855658 4.825745 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744152 4.200557 2.863965 2.956003 23 C 1.696514 8.524903 6.629816 4.442438 4.359707 24 C 2.562702 8.665321 6.088161 4.896624 4.846888 25 C 3.993159 9.902557 7.084264 6.353098 6.278000 26 C 4.687196 11.030561 8.429295 7.306323 7.219100 27 C 6.065416 12.208995 9.442355 8.645341 8.545566 28 C 6.766599 12.375482 9.301528 9.129895 9.028250 29 C 6.313868 11.389229 8.105426 8.394262 8.303369 30 C 5.003749 10.120478 6.907163 7.009425 6.932573 31 C 8.190931 13.688725 10.543691 10.554298 10.444380 32 H 8.269698 5.156688 5.204181 5.567089 6.051176 33 H 5.038777 5.591029 5.505778 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022432 35 H 8.148662 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629875 37 H 2.431807 9.298036 7.699152 5.220277 5.094006 38 H 4.398593 11.097932 8.805062 7.151989 7.071890 39 H 6.757445 13.097969 10.465300 9.435294 9.331062 40 H 7.149423 11.715810 8.245343 9.025122 8.935032 41 H 4.950275 9.396633 5.974882 6.570533 6.508290 42 H 4.901814 6.196341 2.366403 3.300646 4.063062 43 H 3.913187 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029607 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670265 12.080831 16 C 4.034564 3.626495 3.383940 5.632842 12.978992 17 C 4.610835 4.169320 4.327228 6.712194 13.826970 18 C 5.335290 4.362095 4.820888 6.961708 13.814778 19 C 5.412006 3.913240 4.400699 6.210339 12.999979 20 C 4.899345 3.272983 3.448522 5.075154 12.145074 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849855 1.338656 8.896439 23 C 8.476230 7.957141 6.838775 2.308628 7.765165 24 C 8.852582 7.979640 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388487 26 C 11.277914 10.434688 9.440910 3.712322 4.831186 27 C 12.596222 11.653703 10.710017 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056575 2.592704 29 C 12.139669 10.840699 10.125608 4.214264 3.511493 30 C 10.768606 9.523166 8.776199 2.830235 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617840 14.083695 34 H 3.862058 4.024865 3.517123 5.827891 13.201362 35 H 6.133671 5.251462 5.824780 7.895474 14.509368 36 H 6.190331 4.678734 4.164564 2.552755 9.713810 37 H 9.218654 8.870238 7.696725 3.344740 7.698447 38 H 11.127138 10.485689 9.398057 4.066480 5.633199 39 H 13.402254 12.556010 11.561389 5.818864 3.484594 40 H 12.634978 11.193370 10.589020 4.856653 3.491354 41 H 10.162381 8.782770 8.145480 2.467483 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698864 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767763 5.515045 3.578949 2.564513 3.640917 23 C 8.806889 7.218509 5.641415 4.738768 5.883242 24 C 8.974036 7.624600 5.689293 4.788989 5.792472 25 C 10.328734 9.050326 7.007728 6.153477 7.062425 26 C 11.441265 10.018490 8.097787 7.286553 8.287255 27 C 12.703033 11.343855 9.339599 8.545734 9.479470 28 C 12.959989 11.785369 9.625548 8.829254 9.615495 29 C 11.995017 10.981012 8.733591 7.926253 8.588413 30 C 10.654066 9.608275 7.394746 6.553242 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967833 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155677 3.404447 3.747404 2.778407 2.175329 35 H 5.458410 6.302388 6.125851 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654524 7.955477 6.557259 5.689066 6.847429 38 H 11.415843 9.845776 8.110141 7.328399 8.435431 39 H 13.575834 12.131023 10.206401 9.435251 10.422360 40 H 12.383804 11.525615 9.208699 8.423851 8.950411 41 H 9.942355 9.061704 6.785504 5.939914 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542741 5.742103 6.165863 5.524384 4.314037 23 C 6.509112 7.736571 8.338014 7.848764 6.698776 24 C 6.612703 7.740277 8.114298 7.460829 6.338339 25 C 7.918082 8.963344 9.218858 8.503305 7.448001 26 C 9.070649 10.160521 10.505134 9.842225 8.768894 27 C 10.293136 11.323677 11.579163 10.873471 9.851299 28 C 10.502786 11.427569 11.517020 10.733081 9.795348 29 C 9.532315 10.384467 10.362724 9.524627 8.637421 30 C 8.201821 9.107609 9.154043 8.336025 7.386563 31 C 11.862284 12.741452 12.770152 11.966744 11.077678 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085269 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368915 8.601715 9.281332 8.861160 7.728441 38 H 9.135016 10.296113 10.773680 10.186399 9.068261 39 H 11.194599 12.254214 12.567305 11.893939 10.855611 40 H 9.929282 10.678598 10.518700 9.629457 8.837185 41 H 7.500169 8.329206 8.265378 7.391335 6.490458 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729135 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265363 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104805 4.159749 3.782084 2.477236 1.402384 31 C 8.791735 7.742948 6.616575 5.695428 4.225873 32 H 6.489013 7.726911 9.826872 9.942854 11.273784 33 H 4.648788 5.306273 6.699929 7.282970 8.733567 34 H 3.892988 4.636610 6.310916 6.641700 8.012577 35 H 6.067222 7.165139 9.292831 9.037013 10.083765 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954323 6.188702 5.904559 4.627130 3.408401 41 H 4.473347 3.765984 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081427 5.890109 7.081456 43 H 2.828946 3.538330 5.256482 5.446286 6.767958 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422070 13.663943 13.865460 12.852379 11.528245 33 H 9.589462 10.945734 11.504641 10.809030 9.434469 34 H 9.054433 10.332299 10.679872 9.820273 8.468719 35 H 11.375094 12.405033 12.283340 11.103570 9.947077 36 H 6.241199 7.311716 7.303599 6.217316 4.921509 37 H 2.892104 4.220926 5.258378 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245888 9.402201 9.547360 8.565589 7.283000 43 H 7.731347 8.995321 9.398636 8.628826 7.304448 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066846 4.876002 3.505427 0.000000 35 H 13.494667 5.436335 6.991736 4.274675 0.000000 36 H 8.619627 6.649203 5.427861 4.527121 5.885845 37 H 6.590156 10.691902 7.331807 7.063760 10.222210 38 H 4.581907 12.432668 9.311369 8.993267 11.677608 39 H 2.669250 14.558605 11.667716 11.168317 13.400023 40 H 2.672855 13.185796 11.440804 10.317010 11.195635 41 H 4.600288 10.766900 8.997375 7.879562 9.036722 42 H 10.871582 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240919 0.000000 39 H 8.311497 4.674710 2.460693 0.000000 40 H 6.547376 6.311427 4.962533 4.303520 0.000000 41 H 4.118565 4.774526 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381341 10.315739 8.934423 43 H 3.403373 6.086116 7.641303 9.793914 9.193255 41 42 43 41 H 0.000000 42 H 6.583086 0.000000 43 H 6.829298 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158857586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709194588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000057 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2899 1784. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000000020 0.000000042 2 9 -0.000000474 -0.000000443 0.000000214 3 9 -0.000000675 0.000000191 -0.000000041 4 8 0.000000117 0.000000082 -0.000000074 5 1 0.000000240 -0.000000090 0.000000030 6 7 -0.000000277 0.000000572 -0.000000294 7 7 -0.000000565 0.000000506 -0.000000258 8 7 -0.000000295 0.000000521 -0.000000254 9 7 0.000000188 -0.000000008 -0.000000064 10 7 0.000000518 -0.000000488 0.000000219 11 6 -0.000000429 0.000000600 -0.000000268 12 6 0.000000013 0.000000543 -0.000000189 13 6 -0.000000198 0.000000433 -0.000000187 14 6 -0.000000012 0.000000341 -0.000000111 15 6 -0.000000354 -0.000000161 0.000000081 16 6 -0.000000298 -0.000000126 0.000000071 17 6 -0.000000537 -0.000000334 0.000000135 18 6 -0.000000818 -0.000000228 0.000000169 19 6 -0.000000901 -0.000000165 0.000000029 20 6 -0.000000698 0.000000034 -0.000000006 21 6 -0.000000114 0.000000075 -0.000000126 22 6 0.000000117 0.000000027 0.000000075 23 6 0.000000658 -0.000000108 -0.000000008 24 6 0.000000421 -0.000000169 0.000000111 25 6 0.000000438 -0.000000197 0.000000095 26 6 0.000000732 -0.000000239 0.000000055 27 6 0.000000711 -0.000000266 0.000000147 28 6 0.000000477 -0.000000354 0.000000179 29 6 0.000000215 -0.000000311 0.000000191 30 6 0.000000209 -0.000000262 0.000000086 31 6 0.000000510 -0.000000444 0.000000165 32 1 -0.000000704 0.000000590 -0.000000261 33 1 0.000000173 0.000000511 -0.000000217 34 1 -0.000000091 -0.000000156 0.000000084 35 1 -0.000001006 -0.000000452 0.000000234 36 1 -0.000000295 0.000000095 -0.000000037 37 1 0.000000900 -0.000000130 0.000000043 38 1 0.000000914 -0.000000159 0.000000054 39 1 0.000000954 -0.000000302 0.000000111 40 1 0.000000012 -0.000000377 0.000000170 41 1 -0.000000015 -0.000000234 0.000000103 42 1 -0.000000356 0.000000511 -0.000000247 43 1 0.000000036 0.000000593 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000028 Search for a local minimum. Step number 179 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 3.64D-12 DEPred=-8.23D-12 R=-4.42D-01 Trust test=-4.42D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.78108516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37312 0.62688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 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1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00004 0.00000 -0.00004 -2.96711 D80 0.17263 -0.00000 -0.00004 0.00000 -0.00004 0.17259 D81 0.19370 -0.00000 -0.00004 0.00000 -0.00004 0.19366 D82 -2.94979 -0.00000 -0.00004 0.00000 -0.00004 -2.94983 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11882 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12388 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.409571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083843 7.408598 1.301448 3 9 0 3.023845 10.139019 4.855567 4 8 0 2.705915 5.902439 5.080487 5 1 0 1.752995 5.744109 5.047657 6 7 0 4.790325 6.209160 1.518912 7 7 0 4.790075 8.214289 2.570609 8 7 0 4.681791 7.206338 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178038 15.967690 11 6 0 4.855795 7.563837 1.423999 12 6 0 4.670869 6.022909 2.818364 13 6 0 4.425363 7.483147 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389153 3.191947 17 6 0 0.638652 8.094494 2.203735 18 6 0 0.638888 9.495166 2.177022 19 6 0 1.427191 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215265 6.443646 12.212629 27 6 0 0.857624 6.921035 13.464295 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622550 9.153153 12.534083 30 6 0 0.980664 8.665577 11.286985 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962247 8.086598 0.483651 33 1 0 4.574561 5.079708 3.334967 34 1 0 1.295443 6.306362 3.159607 35 1 0 -0.023154 10.010621 1.482524 36 1 0 2.585216 8.898027 6.640207 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460672 5.391828 12.104705 39 1 0 0.813007 6.251916 14.317346 40 1 0 0.390594 10.204668 12.668830 41 1 0 1.034838 9.330057 10.431267 42 1 0 4.729542 8.509724 5.044911 43 1 0 5.000978 6.799669 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772623 11.586176 11.713421 11.598236 11 C 7.237122 4.943596 4.665111 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524888 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030534 8.429301 7.306325 7.219095 27 C 6.065417 12.208969 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028252 29 C 6.313869 11.389230 8.105416 8.394263 8.303377 30 C 5.003750 10.120481 6.907154 7.009426 6.932582 31 C 8.190932 13.688712 10.543687 10.554300 10.444383 32 H 8.269702 5.156695 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022427 35 H 8.148651 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298020 7.699152 5.220277 5.094003 38 H 4.398593 11.097894 8.805075 7.151993 7.071880 39 H 6.757445 13.097933 10.465307 9.435296 9.331055 40 H 7.149425 11.715821 8.245327 9.025123 8.935044 41 H 4.950277 9.396651 5.974864 6.570534 6.508305 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712186 13.826958 18 C 5.335295 4.362099 4.820891 6.961699 13.814763 19 C 5.412009 3.913242 4.400700 6.210332 12.999967 20 C 4.899346 3.272983 3.448522 5.075150 12.145066 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277926 10.434701 9.440925 3.712325 4.831186 27 C 12.596232 11.653714 10.710030 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840689 10.125600 4.214260 3.511493 30 C 10.768601 9.523155 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862063 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895463 14.509349 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127158 10.485714 9.398083 4.066486 5.633199 39 H 13.402269 12.556027 11.561408 5.818867 3.484594 40 H 12.634967 11.193351 10.589004 4.856649 3.491354 41 H 10.162369 8.782749 8.145460 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441277 10.018504 8.097804 7.286558 8.287248 27 C 12.703042 11.343867 9.339614 8.545737 9.479463 28 C 12.959990 11.785373 9.625550 8.829254 9.615489 29 C 11.995009 10.981007 8.733581 7.926249 8.588410 30 C 10.654059 9.608270 7.394736 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955483 6.557266 5.689066 6.847423 38 H 11.415865 9.845799 8.110172 7.328408 8.435424 39 H 13.575849 12.131040 10.206422 9.435256 10.422352 40 H 12.383789 11.525604 9.208680 8.423844 8.950408 41 H 9.942339 9.061691 6.785481 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736558 8.338002 7.848755 6.698771 24 C 6.612695 7.740266 8.114287 7.460821 6.338334 25 C 7.918074 8.963332 9.218846 8.503295 7.447996 26 C 9.070633 10.160499 10.505112 9.842211 8.768888 27 C 10.293121 11.323655 11.579141 10.873456 9.851292 28 C 10.502778 11.427558 11.517005 10.733069 9.795341 29 C 9.532314 10.384465 10.362719 9.524620 8.637414 30 C 8.201822 9.107610 9.154040 8.336019 7.386557 31 C 11.862276 12.741441 12.770137 11.966731 11.077670 32 H 4.597016 4.653195 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368904 8.601702 9.281319 8.861150 7.728435 38 H 9.134995 10.296084 10.773653 10.186384 9.068257 39 H 11.194579 12.254186 12.567277 11.893921 10.855604 40 H 9.929286 10.678604 10.518701 9.629452 8.837178 41 H 7.500178 8.329218 8.265385 7.391335 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699936 7.282976 8.733573 34 H 3.892986 4.636606 6.310907 6.641693 8.012570 35 H 6.067219 7.165131 9.292815 9.036999 10.083749 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188698 5.904563 4.627129 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081434 5.890116 7.081461 43 H 2.828947 3.538336 5.256495 5.446295 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422080 13.663951 13.865459 12.852370 11.528237 33 H 9.589477 10.945747 11.504646 10.809028 9.434466 34 H 9.054417 10.332284 10.679866 9.820275 8.468722 35 H 11.375067 12.405005 12.283322 11.103564 9.947073 36 H 6.241204 7.311719 7.303597 6.217308 4.921500 37 H 2.892101 4.220927 5.258383 5.288546 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245908 9.402218 9.547362 8.565576 7.282985 43 H 7.731373 8.995343 9.398642 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494649 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590161 10.691906 7.331814 7.063750 10.222194 38 H 4.581907 12.432687 9.311392 8.993245 11.677574 39 H 2.669250 14.558618 11.667734 11.168297 13.399989 40 H 2.672855 13.185781 11.440795 10.317018 11.195637 41 H 4.600288 10.766884 8.997365 7.879574 9.036731 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240907 0.000000 39 H 8.311503 4.674708 2.460691 0.000000 40 H 6.547363 6.311436 4.962533 4.303520 0.000000 41 H 4.118550 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381377 10.315765 8.934397 43 H 3.403371 6.086127 7.641346 9.793945 9.193234 41 42 43 41 H 0.000000 42 H 6.583055 0.000000 43 H 6.829271 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159206182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709543493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2852 532. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 0.000000012 -0.000000013 2 9 -0.000000493 -0.000000452 0.000000198 3 9 -0.000000742 0.000000162 -0.000000094 4 8 0.000000160 0.000000101 -0.000000058 5 1 0.000000225 -0.000000064 0.000000033 6 7 -0.000000218 0.000000543 -0.000000241 7 7 -0.000000528 0.000000568 -0.000000240 8 7 -0.000000242 0.000000517 -0.000000240 9 7 0.000000143 -0.000000109 0.000000061 10 7 0.000000514 -0.000000491 0.000000228 11 6 -0.000000507 0.000000571 -0.000000252 12 6 -0.000000065 0.000000517 -0.000000238 13 6 -0.000000153 0.000000474 -0.000000206 14 6 -0.000000129 0.000000120 -0.000000041 15 6 -0.000000342 0.000000030 0.000000022 16 6 -0.000000311 -0.000000176 0.000000069 17 6 -0.000000560 -0.000000333 0.000000134 18 6 -0.000000851 -0.000000332 0.000000116 19 6 -0.000000836 -0.000000052 0.000000130 20 6 -0.000000614 0.000000003 0.000000035 21 6 -0.000000091 0.000000087 -0.000000007 22 6 0.000000180 0.000000014 -0.000000036 23 6 0.000000661 -0.000000050 0.000000035 24 6 0.000000422 -0.000000098 0.000000047 25 6 0.000000455 -0.000000191 0.000000058 26 6 0.000000735 -0.000000201 0.000000071 27 6 0.000000754 -0.000000293 0.000000117 28 6 0.000000487 -0.000000345 0.000000132 29 6 0.000000203 -0.000000341 0.000000127 30 6 0.000000180 -0.000000269 0.000000127 31 6 0.000000503 -0.000000431 0.000000188 32 1 -0.000000700 0.000000596 -0.000000263 33 1 0.000000181 0.000000512 -0.000000236 34 1 -0.000000086 -0.000000176 0.000000077 35 1 -0.000001017 -0.000000414 0.000000190 36 1 -0.000000293 0.000000079 -0.000000038 37 1 0.000000902 -0.000000122 0.000000039 38 1 0.000000937 -0.000000155 0.000000061 39 1 0.000000968 -0.000000299 0.000000123 40 1 -0.000000003 -0.000000389 0.000000173 41 1 -0.000000035 -0.000000250 0.000000120 42 1 -0.000000362 0.000000537 -0.000000238 43 1 0.000000022 0.000000590 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001017 RMS 0.000000367 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 0.000000015 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.55D-12 DEPred=-1.41D-11 R=-3.23D-01 Trust test=-3.23D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.75403851D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96711 0.00000 0.00000 0.00004 0.00004 -2.96707 D80 0.17259 0.00000 0.00000 0.00004 0.00004 0.17263 D81 0.19366 0.00000 0.00000 0.00004 0.00004 0.19370 D82 -2.94983 0.00000 0.00000 0.00004 0.00004 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.907994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320777 7.767731 2 9 0 -0.083836 7.408619 1.301436 3 9 0 3.023856 10.139019 4.855569 4 8 0 2.705899 5.902440 5.080485 5 1 0 1.752977 5.744116 5.047656 6 7 0 4.790318 6.209148 1.518916 7 7 0 4.790081 8.214278 2.570614 8 7 0 4.681788 7.206327 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112508 9.178030 15.967693 11 6 0 4.855798 7.563825 1.424003 12 6 0 4.670858 6.022898 2.818367 13 6 0 4.425357 7.483138 4.851304 14 6 0 2.925393 7.294825 5.180925 15 6 0 2.069769 8.089622 4.135555 16 6 0 1.313788 7.389164 3.191941 17 6 0 0.638660 8.094509 2.203726 18 6 0 0.638906 9.495181 2.177014 19 6 0 1.427209 10.145346 3.095513 20 6 0 2.153041 9.479389 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480951 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215310 6.443653 12.212637 27 6 0 0.857670 6.921040 13.464304 28 6 0 0.557678 8.280368 13.629496 29 6 0 0.622508 9.153143 12.534078 30 6 0 0.980622 8.665570 11.286980 31 6 0 0.188209 8.776312 14.918946 32 1 0 4.962256 8.086586 0.483656 33 1 0 4.574542 5.079697 3.334970 34 1 0 1.295437 6.306372 3.159601 35 1 0 -0.023128 10.010641 1.482512 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460754 5.391844 12.104719 39 1 0 0.813087 6.251927 14.317362 40 1 0 0.390518 10.204651 12.668820 41 1 0 1.034764 9.330045 10.431255 42 1 0 4.729543 8.509712 5.044915 43 1 0 5.000966 6.799655 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165642 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578995 0.966543 0.000000 6 N 6.825973 5.024281 5.449544 4.138073 4.679071 7 N 6.491391 5.100486 3.470619 3.998482 4.632649 8 N 5.317801 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761307 4.199633 4.222800 10 N 9.350050 14.772635 11.586181 11.713420 11.598233 11 C 7.237117 4.943591 4.665113 4.555450 5.105849 12 C 5.580269 5.179615 4.879063 2.998792 3.682591 13 C 4.263119 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097587 2.351114 3.640562 2.777575 2.518481 17 C 6.407898 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604393 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524902 6.629815 4.442438 4.359707 24 C 2.562702 8.665320 6.088161 4.896624 4.846888 25 C 3.993159 9.902556 7.084264 6.353098 6.278000 26 C 4.687196 11.030560 8.429295 7.306323 7.219099 27 C 6.065416 12.208994 9.442355 8.645341 8.545566 28 C 6.766599 12.375481 9.301527 9.129895 9.028250 29 C 6.313868 11.389228 8.105426 8.394262 8.303369 30 C 5.003749 10.120478 6.907163 7.009425 6.932574 31 C 8.190931 13.688724 10.543691 10.554298 10.444380 32 H 8.269698 5.156690 5.204181 5.567089 6.051176 33 H 5.038777 5.591030 5.505777 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148662 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629875 37 H 2.431807 9.298035 7.699152 5.220276 5.094006 38 H 4.398592 11.097930 8.805063 7.151989 7.071890 39 H 6.757445 13.097967 10.465300 9.435294 9.331062 40 H 7.149423 11.715811 8.245342 9.025122 8.935033 41 H 4.950275 9.396634 5.974881 6.570533 6.508291 42 H 4.901814 6.196342 2.366403 3.300646 4.063062 43 H 3.913187 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217152 3.140808 2.837847 4.670264 12.080831 16 C 4.034565 3.626495 3.383941 5.632841 12.978991 17 C 4.610837 4.169321 4.327228 6.712194 13.826969 18 C 5.335291 4.362096 4.820888 6.961707 13.814777 19 C 5.412007 3.913240 4.400699 6.210338 12.999979 20 C 4.899345 3.272984 3.448522 5.075154 12.145074 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849855 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308628 7.765165 24 C 8.852583 7.979640 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388487 26 C 11.277915 10.434688 9.440910 3.712322 4.831186 27 C 12.596223 11.653704 10.710018 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139669 10.840699 10.125608 4.214263 3.511493 30 C 10.768606 9.523165 8.776198 2.830235 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617840 14.083695 34 H 3.862059 4.024866 3.517124 5.827890 13.201362 35 H 6.133672 5.251463 5.824781 7.895473 14.509366 36 H 6.190331 4.678734 4.164564 2.552755 9.713810 37 H 9.218654 8.870238 7.696725 3.344740 7.698447 38 H 11.127138 10.485691 9.398058 4.066480 5.633199 39 H 13.402255 12.556011 11.561390 5.818864 3.484594 40 H 12.634977 11.193369 10.589020 4.856653 3.491354 41 H 10.162381 8.782769 8.145479 2.467483 5.656102 42 H 4.210577 2.492611 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962568 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574710 4.660742 3.838275 2.404175 18 C 4.698866 5.359545 5.053450 4.369562 2.803364 19 C 4.605803 5.252870 4.377105 3.836530 2.391771 20 C 4.220860 4.447264 3.131660 2.582916 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578949 2.564513 3.640917 23 C 8.806889 7.218509 5.641416 4.738768 5.883242 24 C 8.974036 7.624600 5.689293 4.788989 5.792472 25 C 10.328734 9.050326 7.007728 6.153477 7.062424 26 C 11.441266 10.018491 8.097787 7.286553 8.287254 27 C 12.703033 11.343855 9.339600 8.545734 9.479469 28 C 12.959989 11.785369 9.625548 8.829254 9.615494 29 C 11.995017 10.981011 8.733590 7.926253 8.588413 30 C 10.654066 9.608275 7.394746 6.553242 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996807 34 H 4.155678 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302389 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654524 7.955477 6.557259 5.689066 6.847429 38 H 11.415844 9.845777 8.110142 7.328399 8.435430 39 H 13.575835 12.131024 10.206402 9.435251 10.422360 40 H 12.383803 11.525615 9.208698 8.423850 8.950411 41 H 9.942355 9.061703 6.785503 5.939913 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542741 5.742103 6.165863 5.524384 4.314036 23 C 6.509112 7.736570 8.338013 7.848764 6.698775 24 C 6.612702 7.740276 8.114297 7.460829 6.338339 25 C 7.918081 8.963343 9.218857 8.503304 7.448001 26 C 9.070648 10.160520 10.505132 9.842224 8.768893 27 C 10.293135 11.323675 11.579162 10.873470 9.851299 28 C 10.502786 11.427569 11.517019 10.733080 9.795348 29 C 9.532314 10.384466 10.362724 9.524627 8.637421 30 C 8.201821 9.107609 9.154043 8.336024 7.386562 31 C 11.862283 12.741452 12.770151 11.966743 11.077678 32 H 4.597013 4.653191 4.852108 4.853540 4.740925 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368914 8.601714 9.281332 8.861159 7.728440 38 H 9.135015 10.296111 10.773678 10.186397 9.068260 39 H 11.194597 12.254212 12.567303 11.893938 10.855610 40 H 9.929282 10.678598 10.518700 9.629457 8.837185 41 H 7.500170 8.329207 8.265378 7.391335 6.490457 42 H 4.044320 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729135 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265362 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104804 4.159749 3.782084 2.477235 1.402384 31 C 8.791735 7.742948 6.616575 5.695427 4.225873 32 H 6.489014 7.726912 9.826872 9.942855 11.273784 33 H 4.648788 5.306273 6.699929 7.282970 8.733567 34 H 3.892987 4.636610 6.310915 6.641699 8.012576 35 H 6.067222 7.165139 9.292830 9.037012 10.083764 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904559 4.627129 3.408401 41 H 4.473347 3.765983 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081427 5.890110 7.081456 43 H 2.828946 3.538331 5.256483 5.446286 6.767958 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422071 13.663944 13.865460 12.852379 11.528245 33 H 9.589463 10.945734 11.504641 10.809030 9.434469 34 H 9.054432 10.332297 10.679871 9.820273 8.468719 35 H 11.375092 12.405031 12.283338 11.103570 9.947076 36 H 6.241199 7.311716 7.303599 6.217315 4.921508 37 H 2.892103 4.220926 5.258379 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245889 9.402202 9.547361 8.565589 7.282999 43 H 7.731348 8.995322 9.398636 8.628825 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219884 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066845 4.876003 3.505427 0.000000 35 H 13.494666 5.436337 6.991736 4.274675 0.000000 36 H 8.619627 6.649203 5.427861 4.527120 5.885845 37 H 6.590156 10.691902 7.331807 7.063760 10.222209 38 H 4.581907 12.432669 9.311370 8.993266 11.677606 39 H 2.669250 14.558606 11.667717 11.168315 13.400021 40 H 2.672855 13.185796 11.440803 10.317010 11.195634 41 H 4.600288 10.766899 8.997375 7.879562 9.036722 42 H 10.871582 4.586750 3.835744 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240918 0.000000 39 H 8.311498 4.674710 2.460693 0.000000 40 H 6.547375 6.311428 4.962533 4.303520 0.000000 41 H 4.118565 4.774527 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381343 10.315741 8.934422 43 H 3.403373 6.086116 7.641304 9.793915 9.193254 41 42 43 41 H 0.000000 42 H 6.583085 0.000000 43 H 6.829297 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158845363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709182400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000034 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2803 2559. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000000025 0.000000027 2 9 -0.000000466 -0.000000428 0.000000229 3 9 -0.000000670 0.000000204 -0.000000041 4 8 0.000000166 0.000000108 -0.000000062 5 1 0.000000199 -0.000000098 0.000000031 6 7 -0.000000256 0.000000575 -0.000000287 7 7 -0.000000554 0.000000508 -0.000000257 8 7 -0.000000275 0.000000531 -0.000000235 9 7 0.000000178 0.000000018 -0.000000058 10 7 0.000000521 -0.000000496 0.000000207 11 6 -0.000000458 0.000000587 -0.000000262 12 6 -0.000000010 0.000000548 -0.000000212 13 6 -0.000000203 0.000000436 -0.000000206 14 6 -0.000000016 0.000000312 -0.000000128 15 6 -0.000000384 -0.000000133 0.000000032 16 6 -0.000000297 -0.000000119 0.000000081 17 6 -0.000000519 -0.000000273 0.000000147 18 6 -0.000000798 -0.000000224 0.000000204 19 6 -0.000000942 -0.000000263 -0.000000016 20 6 -0.000000718 0.000000035 -0.000000025 21 6 -0.000000093 0.000000078 -0.000000130 22 6 0.000000124 0.000000008 0.000000076 23 6 0.000000661 -0.000000139 0.000000006 24 6 0.000000425 -0.000000171 0.000000088 25 6 0.000000438 -0.000000201 0.000000109 26 6 0.000000725 -0.000000235 0.000000084 27 6 0.000000725 -0.000000278 0.000000136 28 6 0.000000477 -0.000000360 0.000000186 29 6 0.000000207 -0.000000309 0.000000187 30 6 0.000000204 -0.000000248 0.000000084 31 6 0.000000505 -0.000000433 0.000000184 32 1 -0.000000702 0.000000587 -0.000000255 33 1 0.000000176 0.000000501 -0.000000218 34 1 -0.000000089 -0.000000152 0.000000080 35 1 -0.000000983 -0.000000462 0.000000250 36 1 -0.000000295 0.000000106 -0.000000033 37 1 0.000000898 -0.000000138 0.000000050 38 1 0.000000919 -0.000000163 0.000000056 39 1 0.000000954 -0.000000302 0.000000115 40 1 0.000000008 -0.000000369 0.000000172 41 1 -0.000000016 -0.000000229 0.000000096 42 1 -0.000000358 0.000000519 -0.000000238 43 1 0.000000040 0.000000585 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000983 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000028 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 1.55D-11 DEPred=-2.91D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.24106005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88743 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26134 D8 0.00435 -0.00000 0.00000 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-0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92977 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10711 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07610 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 0.00000 -0.00008 -0.00008 -2.96715 D80 0.17263 -0.00000 0.00000 -0.00008 -0.00008 0.17255 D81 0.19370 -0.00000 0.00000 -0.00008 -0.00008 0.19361 D82 -2.94979 -0.00000 0.00000 -0.00008 -0.00008 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.444867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320773 7.767732 2 9 0 -0.083854 7.408573 1.301463 3 9 0 3.023833 10.139020 4.855563 4 8 0 2.705936 5.902437 5.080489 5 1 0 1.753016 5.744099 5.047658 6 7 0 4.790334 6.209174 1.518907 7 7 0 4.790069 8.214304 2.570604 8 7 0 4.681796 7.206352 3.464335 9 7 0 1.891366 7.702489 8.786325 10 7 0 -0.112507 9.178047 15.967685 11 6 0 4.855792 7.563852 1.423994 12 6 0 4.670882 6.022923 2.818360 13 6 0 4.425369 7.483159 4.851297 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313787 7.389140 3.191955 17 6 0 0.638640 8.094475 2.203746 18 6 0 0.638865 9.495147 2.177034 19 6 0 1.427168 10.145323 3.095525 20 6 0 2.153019 9.479378 4.039610 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210274 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215209 6.443636 12.212618 27 6 0 0.857568 6.921028 13.464283 28 6 0 0.557675 8.280376 13.629490 29 6 0 0.622601 9.153165 12.534089 30 6 0 0.980714 8.665586 11.286992 31 6 0 0.188208 8.776325 14.918939 32 1 0 4.962238 8.086614 0.483646 33 1 0 4.574583 5.079721 3.334963 34 1 0 1.295450 6.306348 3.159615 35 1 0 -0.023186 10.010596 1.482540 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578063 4.605296 10.009648 38 1 0 1.460570 5.391808 12.104688 39 1 0 0.812908 6.251902 14.317327 40 1 0 0.390687 10.204688 12.668842 41 1 0 1.034929 9.330072 10.431281 42 1 0 4.729542 8.509738 5.044906 43 1 0 5.000992 6.799686 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825985 5.024296 5.449540 4.138075 4.679067 7 N 6.491401 5.100494 3.470613 3.998482 4.632645 8 N 5.317814 5.237397 3.644845 2.866386 3.636323 9 N 2.607648 7.746678 4.761307 4.199635 4.222803 10 N 9.350054 14.772607 11.586170 11.713423 11.598240 11 C 7.237127 4.943605 4.665108 4.555451 5.105846 12 C 5.580284 5.179625 4.879060 2.998793 3.682588 13 C 4.263134 5.739336 3.002984 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097570 2.351114 3.640562 2.777575 2.518475 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060672 4.853059 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669618 22 C 1.781323 6.744136 4.200557 2.863967 2.956005 23 C 1.696514 8.524871 6.629816 4.442439 4.359703 24 C 2.562703 8.665293 6.088162 4.896626 4.846888 25 C 3.993160 9.902528 7.084262 6.353100 6.278002 26 C 4.687197 11.030501 8.429308 7.306328 7.219088 27 C 6.065418 12.208937 9.442363 8.645345 8.545558 28 C 6.766602 12.375453 9.301520 9.129898 9.028255 29 C 6.313871 11.389230 8.105404 8.394264 8.303386 30 C 5.003752 10.120483 6.907143 7.009427 6.932592 31 C 8.190934 13.688696 10.543682 10.554301 10.444386 32 H 8.269707 5.156705 5.204176 5.567090 6.051172 33 H 5.038794 5.591039 5.505775 2.686180 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151798 2.217522 3.379475 3.629881 37 H 2.431806 9.298001 7.699152 5.220277 5.094000 38 H 4.398594 11.097849 8.805091 7.151997 7.071868 39 H 6.757446 13.097892 10.465316 9.435298 9.331046 40 H 7.149427 11.715833 8.245308 9.025123 8.935057 41 H 4.950279 9.396670 5.974844 6.570534 6.508322 42 H 4.901829 6.196346 2.366400 3.300646 4.063061 43 H 3.913211 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877472 6.029612 0.000000 10 N 15.544106 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343653 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080818 16 C 4.034574 3.626501 3.383945 5.632828 12.978974 17 C 4.610848 4.169329 4.327234 6.712177 13.826943 18 C 5.335301 4.362104 4.820894 6.961688 13.814744 19 C 5.412013 3.913244 4.400702 6.210324 12.999951 20 C 4.899347 3.272984 3.448522 5.075145 12.145056 21 C 5.695334 4.538403 3.756134 2.378313 9.923889 22 C 6.697837 5.793040 4.849861 1.338656 8.896438 23 C 8.476242 7.957152 6.838789 2.308627 7.765171 24 C 8.852592 7.979647 7.010185 1.343711 6.858038 25 C 10.272620 9.277849 8.369648 2.435455 5.388488 26 C 11.277940 10.434717 9.440943 3.712328 4.831186 27 C 12.596244 11.653727 10.710045 4.854143 3.507450 28 C 12.995057 11.841304 11.022354 5.056573 2.592703 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523143 8.776180 2.830226 4.833904 31 C 14.398982 13.189934 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617848 14.083705 34 H 3.862069 4.024871 3.517129 5.827880 13.201350 35 H 6.133686 5.251473 5.824788 7.895450 14.509326 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218666 8.870248 7.696738 3.344740 7.698459 38 H 11.127182 10.485743 9.398115 4.066494 5.633198 39 H 13.402286 12.556047 11.561431 5.818871 3.484595 40 H 12.634955 11.193329 10.588984 4.856643 3.491354 41 H 10.162356 8.782725 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966586 43 H 4.011318 3.242777 2.081803 4.627147 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923131 3.573796 2.535532 1.567352 0.000000 16 C 3.962577 3.643654 3.527634 2.561685 1.397339 17 C 4.321336 4.574719 4.660746 3.838275 2.404175 18 C 4.698877 5.359553 5.053454 4.369562 2.803364 19 C 4.605809 5.252875 4.377107 3.836530 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641431 4.738769 5.883230 24 C 8.974044 7.624612 5.689306 4.788991 5.792461 25 C 10.328740 9.050337 7.007739 6.153478 7.062413 26 C 11.441290 10.018521 8.097825 7.286563 8.287239 27 C 12.703053 11.343881 9.339631 8.545741 9.479454 28 C 12.959990 11.785377 9.625554 8.829253 9.615482 29 C 11.995000 10.981002 8.733570 7.926245 8.588405 30 C 10.654050 9.608265 7.394725 6.553234 7.256773 31 C 14.330735 13.194681 10.999237 10.223307 10.967820 32 H 1.081141 3.129632 4.441707 5.180737 4.658636 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155687 3.404457 3.747408 2.778409 2.175329 35 H 5.458426 6.302399 6.125856 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681880 37 H 9.654534 7.955491 6.557274 5.689066 6.847416 38 H 11.415890 9.845827 8.110208 7.328418 8.435416 39 H 13.575866 12.131061 10.206448 9.435262 10.422341 40 H 12.383772 11.525591 9.208659 8.423836 8.950405 41 H 9.942321 9.061676 6.785454 5.939897 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742089 6.165848 5.524373 4.314030 23 C 6.509092 7.736544 8.337987 7.848745 6.698765 24 C 6.612685 7.740253 8.114273 7.460811 6.338328 25 C 7.918064 8.963318 9.218830 8.503283 7.447989 26 C 9.070614 10.160473 10.505086 9.842195 8.768881 27 C 10.293103 11.323630 11.579115 10.873439 9.851284 28 C 10.502768 11.427543 11.516988 10.733055 9.795332 29 C 9.532313 10.384463 10.362712 9.524610 8.637405 30 C 8.201822 9.107609 9.154036 8.336011 7.386549 31 C 11.862266 12.741426 12.770119 11.966716 11.077661 32 H 4.597021 4.653204 4.852121 4.853547 4.740927 33 H 3.998332 5.085277 6.027161 5.968575 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910912 4.905586 3.932126 2.699607 37 H 7.368892 8.601686 9.281303 8.861139 7.728429 38 H 9.134971 10.296050 10.773621 10.186366 9.068253 39 H 11.194556 12.254154 12.567245 11.893901 10.855596 40 H 9.929291 10.678611 10.518702 9.629446 8.837168 41 H 7.500188 8.329230 8.265392 7.391333 6.490445 42 H 4.044323 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104794 4.159743 3.782091 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489014 7.726915 9.826880 9.942861 11.273788 33 H 4.648790 5.306281 6.699946 7.282983 8.733580 34 H 3.892984 4.636601 6.310896 6.641684 8.012561 35 H 6.067215 7.165121 9.292797 9.036981 10.083730 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722698 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656418 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408401 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081443 5.890123 7.081467 43 H 2.828949 3.538344 5.256509 5.446307 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422093 13.663961 13.865459 12.852360 11.528228 33 H 9.589494 10.945762 11.504652 10.809025 9.434463 34 H 9.054399 10.332267 10.679858 9.820277 8.468726 35 H 11.375034 12.404971 12.283300 11.103556 9.947068 36 H 6.241210 7.311723 7.303595 6.217298 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245933 9.402238 9.547365 8.565560 7.282969 43 H 7.731403 8.995369 9.398649 8.628805 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066833 4.876012 3.505435 0.000000 35 H 13.494626 5.436355 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527121 5.885841 37 H 6.590167 10.691910 7.331823 7.063738 10.222174 38 H 4.581906 12.432710 9.311420 8.993219 11.677533 39 H 2.669250 14.558634 11.667755 11.168273 13.399947 40 H 2.672855 13.185763 11.440785 10.317027 11.195639 41 H 4.600288 10.766865 8.997353 7.879587 9.036741 42 H 10.871583 4.586750 3.835744 4.494689 6.126291 43 H 10.777109 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589306 2.240892 0.000000 39 H 8.311511 4.674705 2.460690 0.000000 40 H 6.547349 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381420 10.315795 8.934368 43 H 3.403369 6.086141 7.641396 9.793982 9.193209 41 42 43 41 H 0.000000 42 H 6.583020 0.000000 43 H 6.829240 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410376 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159395595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709733283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000075 -0.000045 0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 0.000000059 -0.000000095 2 9 -0.000000513 -0.000000459 0.000000183 3 9 -0.000000763 0.000000169 -0.000000106 4 8 0.000000217 0.000000161 -0.000000036 5 1 0.000000180 -0.000000060 0.000000035 6 7 -0.000000138 0.000000525 -0.000000187 7 7 -0.000000492 0.000000603 -0.000000209 8 7 -0.000000168 0.000000541 -0.000000240 9 7 0.000000117 -0.000000137 0.000000114 10 7 0.000000518 -0.000000499 0.000000219 11 6 -0.000000605 0.000000536 -0.000000222 12 6 -0.000000163 0.000000499 -0.000000280 13 6 -0.000000127 0.000000532 -0.000000234 14 6 -0.000000230 -0.000000073 0.000000014 15 6 -0.000000357 0.000000186 -0.000000076 16 6 -0.000000304 -0.000000225 0.000000098 17 6 -0.000000553 -0.000000284 0.000000159 18 6 -0.000000867 -0.000000404 0.000000085 19 6 -0.000000815 -0.000000023 0.000000184 20 6 -0.000000583 -0.000000057 0.000000032 21 6 -0.000000053 0.000000094 0.000000095 22 6 0.000000241 -0.000000012 -0.000000123 23 6 0.000000676 -0.000000076 0.000000077 24 6 0.000000419 -0.000000027 -0.000000041 25 6 0.000000462 -0.000000182 0.000000066 26 6 0.000000717 -0.000000186 0.000000146 27 6 0.000000769 -0.000000244 0.000000096 28 6 0.000000487 -0.000000329 0.000000137 29 6 0.000000192 -0.000000408 0.000000150 30 6 0.000000154 -0.000000223 0.000000164 31 6 0.000000517 -0.000000449 0.000000121 32 1 -0.000000696 0.000000600 -0.000000261 33 1 0.000000194 0.000000502 -0.000000260 34 1 -0.000000082 -0.000000176 0.000000068 35 1 -0.000001012 -0.000000391 0.000000166 36 1 -0.000000291 0.000000054 -0.000000031 37 1 0.000000897 -0.000000134 0.000000056 38 1 0.000000959 -0.000000170 0.000000053 39 1 0.000000977 -0.000000297 0.000000117 40 1 -0.000000006 -0.000000404 0.000000165 41 1 -0.000000043 -0.000000260 0.000000119 42 1 -0.000000371 0.000000546 -0.000000228 43 1 0.000000015 0.000000581 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001012 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000038 Search for a local minimum. Step number 182 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.18D-11 DEPred=-1.44D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.42805795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41894 0.58106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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1.78643 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 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-0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.843514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190899 5.320775 7.767731 2 9 0 -0.083843 7.408600 1.301448 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705915 5.902439 5.080487 5 1 0 1.752993 5.744109 5.047657 6 7 0 4.790324 6.209159 1.518912 7 7 0 4.790075 8.214289 2.570610 8 7 0 4.681791 7.206337 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178037 15.967690 11 6 0 4.855795 7.563836 1.424000 12 6 0 4.670868 6.022908 2.818364 13 6 0 4.425362 7.483147 4.851301 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191947 17 6 0 0.638652 8.094495 2.203734 18 6 0 0.638889 9.495167 2.177022 19 6 0 1.427192 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215267 6.443646 12.212629 27 6 0 0.857627 6.921035 13.464295 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622547 9.153152 12.534083 30 6 0 0.980661 8.665577 11.286985 31 6 0 0.188209 8.776317 14.918943 32 1 0 4.962248 8.086598 0.483652 33 1 0 4.574559 5.079707 3.334967 34 1 0 1.295443 6.306362 3.159607 35 1 0 -0.023152 10.010622 1.482523 36 1 0 2.585215 8.898027 6.640207 37 1 0 1.578055 4.605300 10.009650 38 1 0 1.460677 5.391829 12.104706 39 1 0 0.813012 6.251917 14.317347 40 1 0 0.390589 10.204667 12.668829 41 1 0 1.034833 9.330057 10.431266 42 1 0 4.729542 8.509723 5.044911 43 1 0 5.000977 6.799668 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317806 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746690 4.761307 4.199634 4.222801 10 N 9.350052 14.772623 11.586176 11.713421 11.598236 11 C 7.237121 4.943596 4.665111 4.555450 5.105848 12 C 5.580275 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524889 6.629816 4.442438 4.359705 24 C 2.562703 8.665309 6.088161 4.896625 4.846888 25 C 3.993159 9.902544 7.084263 6.353099 6.278001 26 C 4.687197 11.030535 8.429301 7.306325 7.219095 27 C 6.065417 12.208970 9.442359 8.645342 8.545562 28 C 6.766600 12.375470 9.301524 9.129896 9.028252 29 C 6.313869 11.389229 8.105417 8.394263 8.303376 30 C 5.003750 10.120480 6.907154 7.009426 6.932581 31 C 8.190932 13.688712 10.543687 10.554300 10.444383 32 H 8.269702 5.156695 5.204179 5.567089 6.051174 33 H 5.038784 5.591033 5.505776 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148652 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298021 7.699152 5.220277 5.094003 38 H 4.398593 11.097896 8.805075 7.151992 7.071881 39 H 6.757445 13.097935 10.465307 9.435296 9.331055 40 H 7.149425 11.715820 8.245328 9.025123 8.935043 41 H 4.950277 9.396649 5.974865 6.570534 6.508304 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080825 16 C 4.034568 3.626497 3.383942 5.632836 12.978984 17 C 4.610841 4.169324 4.327230 6.712187 13.826958 18 C 5.335295 4.362099 4.820890 6.961699 13.814763 19 C 5.412009 3.913242 4.400700 6.210332 12.999967 20 C 4.899346 3.272983 3.448522 5.075150 12.145066 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838781 2.308627 7.765167 24 C 8.852586 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277925 10.434700 9.440924 3.712325 4.831186 27 C 12.596232 11.653714 10.710030 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840690 10.125600 4.214261 3.511493 30 C 10.768601 9.523156 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330947 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862062 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824783 7.895464 14.509350 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218659 8.870242 7.696730 3.344740 7.698452 38 H 11.127157 10.485713 9.398082 4.066486 5.633199 39 H 13.402268 12.556026 11.561407 5.818867 3.484594 40 H 12.634968 11.193352 10.589005 4.856649 3.491354 41 H 10.162370 8.782750 8.145462 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578953 2.564514 3.640914 23 C 8.806893 7.218516 5.641422 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050330 7.007733 6.153478 7.062420 26 C 11.441276 10.018504 8.097803 7.286557 8.287248 27 C 12.703042 11.343866 9.339613 8.545737 9.479463 28 C 12.959990 11.785373 9.625550 8.829254 9.615489 29 C 11.995010 10.981007 8.733582 7.926250 8.588410 30 C 10.654059 9.608271 7.394737 6.553238 7.256776 31 C 14.330735 13.194677 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955483 6.557265 5.689066 6.847424 38 H 11.415863 9.845798 8.110170 7.328407 8.435424 39 H 13.575848 12.131039 10.206421 9.435256 10.422352 40 H 12.383790 11.525605 9.208681 8.423844 8.950408 41 H 9.942340 9.061692 6.785482 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165857 5.524379 4.314033 23 C 6.509103 7.736559 8.338002 7.848756 6.698771 24 C 6.612695 7.740266 8.114287 7.460821 6.338334 25 C 7.918074 8.963333 9.218846 8.503296 7.447996 26 C 9.070634 10.160500 10.505113 9.842212 8.768888 27 C 10.293122 11.323656 11.579142 10.873457 9.851293 28 C 10.502778 11.427558 11.517006 10.733070 9.795341 29 C 9.532314 10.384465 10.362719 9.524620 8.637414 30 C 8.201821 9.107609 9.154040 8.336019 7.386557 31 C 11.862276 12.741441 12.770138 11.966732 11.077670 32 H 4.597016 4.653195 4.852113 4.853542 4.740925 33 H 3.998328 5.085273 6.027157 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368905 8.601702 9.281320 8.861151 7.728435 38 H 9.134997 10.296085 10.773655 10.186384 9.068257 39 H 11.194580 12.254188 12.567279 11.893922 10.855604 40 H 9.929286 10.678604 10.518701 9.629452 8.837178 41 H 7.500177 8.329217 8.265384 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795788 29 C 6.469652 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699936 7.282975 8.733572 34 H 3.892986 4.636606 6.310907 6.641693 8.012570 35 H 6.067219 7.165131 9.292816 9.036999 10.083750 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188699 5.904563 4.627129 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081434 5.890115 7.081461 43 H 2.828947 3.538336 5.256494 5.446295 6.767966 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422080 13.663951 13.865459 12.852371 11.528238 33 H 9.589476 10.945746 11.504646 10.809028 9.434466 34 H 9.054418 10.332285 10.679866 9.820275 8.468722 35 H 11.375068 12.405006 12.283323 11.103564 9.947073 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220927 5.258383 5.288546 4.298175 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245907 9.402217 9.547362 8.565577 7.282986 43 H 7.731371 8.995342 9.398642 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494649 5.436343 6.991739 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590161 10.691906 7.331814 7.063751 10.222195 38 H 4.581907 12.432686 9.311391 8.993246 11.677575 39 H 2.669250 14.558618 11.667733 11.168298 13.399990 40 H 2.672855 13.185782 11.440796 10.317017 11.195636 41 H 4.600288 10.766885 8.997366 7.879573 9.036730 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777103 5.160474 2.783031 4.400328 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589291 2.240907 0.000000 39 H 8.311503 4.674708 2.460691 0.000000 40 H 6.547364 6.311436 4.962533 4.303520 0.000000 41 H 4.118551 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381375 10.315763 8.934399 43 H 3.403371 6.086127 7.641343 9.793943 9.193235 41 42 43 41 H 0.000000 42 H 6.583057 0.000000 43 H 6.829273 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159237706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709575002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000044 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1919 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2046 1741. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000000004 0.000000005 2 9 -0.000000481 -0.000000438 0.000000216 3 9 -0.000000663 0.000000220 -0.000000031 4 8 0.000000197 0.000000134 -0.000000055 5 1 0.000000175 -0.000000094 0.000000032 6 7 -0.000000216 0.000000575 -0.000000258 7 7 -0.000000539 0.000000534 -0.000000243 8 7 -0.000000240 0.000000546 -0.000000232 9 7 0.000000156 -0.000000007 0.000000008 10 7 0.000000523 -0.000000497 0.000000206 11 6 -0.000000504 0.000000555 -0.000000251 12 6 -0.000000057 0.000000533 -0.000000241 13 6 -0.000000194 0.000000464 -0.000000219 14 6 -0.000000064 0.000000212 -0.000000116 15 6 -0.000000370 -0.000000075 0.000000014 16 6 -0.000000302 -0.000000161 0.000000084 17 6 -0.000000520 -0.000000247 0.000000153 18 6 -0.000000810 -0.000000257 0.000000182 19 6 -0.000000931 -0.000000226 0.000000012 20 6 -0.000000712 0.000000011 -0.000000037 21 6 -0.000000074 0.000000083 -0.000000083 22 6 0.000000149 -0.000000023 0.000000046 23 6 0.000000666 -0.000000126 0.000000027 24 6 0.000000426 -0.000000146 0.000000036 25 6 0.000000443 -0.000000207 0.000000109 26 6 0.000000723 -0.000000224 0.000000077 27 6 0.000000744 -0.000000322 0.000000106 28 6 0.000000482 -0.000000360 0.000000169 29 6 0.000000212 -0.000000303 0.000000143 30 6 0.000000204 -0.000000254 0.000000080 31 6 0.000000485 -0.000000408 0.000000240 32 1 -0.000000701 0.000000590 -0.000000253 33 1 0.000000182 0.000000495 -0.000000228 34 1 -0.000000087 -0.000000156 0.000000078 35 1 -0.000000985 -0.000000450 0.000000236 36 1 -0.000000295 0.000000105 -0.000000028 37 1 0.000000900 -0.000000121 0.000000042 38 1 0.000000923 -0.000000158 0.000000056 39 1 0.000000953 -0.000000305 0.000000128 40 1 0.000000005 -0.000000360 0.000000178 41 1 -0.000000020 -0.000000234 0.000000104 42 1 -0.000000361 0.000000529 -0.000000233 43 1 0.000000037 0.000000577 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000020 Search for a local minimum. Step number 183 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.27D-11 DEPred=-1.84D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.35702264D-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: 0.63576 0.36424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 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0.00000 -0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 0.00000 -0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 0.00000 -0.00000 0.00000 -0.00000 1.91795 A21 1.82901 0.00000 -0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 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-2.46583 D23 -1.23935 -0.00000 -0.00000 0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 -0.00000 0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 -0.00000 0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 -0.00000 0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 -0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 -0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 -0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 0.00000 -2.99603 D34 1.20104 0.00000 -0.00000 0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 -0.00000 0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 -0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 -0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00000 -0.00000 -0.00000 2.26744 D50 -0.86609 -0.00000 -0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 -0.00000 0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 -0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 -0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 -0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 -0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 0.00000 -0.00000 3.03079 D69 3.03157 0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 -0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 -0.00002 0.00000 -0.00002 -2.96712 D80 0.17259 -0.00000 -0.00002 0.00000 -0.00002 0.17258 D81 0.19366 -0.00000 -0.00002 -0.00000 -0.00002 0.19364 D82 -2.94983 -0.00000 -0.00002 -0.00000 -0.00002 -2.94985 D83 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.207497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767732 2 9 0 -0.083846 7.408589 1.301452 3 9 0 3.023841 10.139020 4.855566 4 8 0 2.705922 5.902439 5.080488 5 1 0 1.753002 5.744106 5.047657 6 7 0 4.790327 6.209164 1.518911 7 7 0 4.790072 8.214294 2.570608 8 7 0 4.681793 7.206343 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178041 15.967688 11 6 0 4.855793 7.563842 1.423998 12 6 0 4.670873 6.022914 2.818363 13 6 0 4.425365 7.483152 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313788 7.389148 3.191949 17 6 0 0.638649 8.094487 2.203738 18 6 0 0.638881 9.495159 2.177025 19 6 0 1.427183 10.145332 3.095520 20 6 0 2.153026 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215246 6.443642 12.212625 27 6 0 0.857606 6.921032 13.464291 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622567 9.153157 12.534085 30 6 0 0.980681 8.665580 11.286988 31 6 0 0.188209 8.776320 14.918942 32 1 0 4.962243 8.086603 0.483650 33 1 0 4.574568 5.079712 3.334966 34 1 0 1.295446 6.306357 3.159610 35 1 0 -0.023164 10.010612 1.482528 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578057 4.605298 10.009649 38 1 0 1.460638 5.391821 12.104700 39 1 0 0.812974 6.251911 14.317340 40 1 0 0.390625 10.204675 12.668834 41 1 0 1.034869 9.330063 10.431272 42 1 0 4.729542 8.509729 5.044909 43 1 0 5.000982 6.799675 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632646 8 N 5.317809 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586174 11.713421 11.598237 11 C 7.237123 4.943598 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879061 2.998793 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524883 6.629816 4.442438 4.359705 24 C 2.562703 8.665304 6.088161 4.896625 4.846888 25 C 3.993159 9.902539 7.084263 6.353099 6.278001 26 C 4.687197 11.030524 8.429303 7.306326 7.219093 27 C 6.065418 12.208959 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301523 9.129897 9.028253 29 C 6.313870 11.389231 8.105412 8.394263 8.303380 30 C 5.003751 10.120482 6.907150 7.009426 6.932585 31 C 8.190933 13.688708 10.543685 10.554300 10.444384 32 H 8.269703 5.156696 5.204178 5.567089 6.051173 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398594 11.097880 8.805080 7.151994 7.071876 39 H 6.757446 13.097920 10.465310 9.435296 9.331052 40 H 7.149426 11.715827 8.245320 9.025123 8.935048 41 H 4.950278 9.396658 5.974857 6.570534 6.508311 42 H 4.901824 6.196344 2.366402 3.300646 4.063062 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632834 12.978981 17 C 4.610842 4.169325 4.327231 6.712184 13.826954 18 C 5.335296 4.362100 4.820891 6.961696 13.814758 19 C 5.412009 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277930 10.434706 9.440931 3.712326 4.831186 27 C 12.596236 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592703 29 C 12.139662 10.840685 10.125596 4.214259 3.511493 30 C 10.768599 9.523151 8.776186 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862063 4.024868 3.517126 5.827884 13.201355 35 H 6.133679 5.251468 5.824785 7.895460 14.509343 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698455 38 H 11.127165 10.485723 9.398094 4.066489 5.633198 39 H 13.402274 12.556033 11.561416 5.818868 3.484594 40 H 12.634963 11.193343 10.588997 4.856647 3.491354 41 H 10.162365 8.782740 8.145453 2.467473 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643650 3.527633 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605805 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641426 4.738769 5.883235 24 C 8.974040 7.624607 5.689301 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062418 26 C 11.441281 10.018510 8.097811 7.286559 8.287245 27 C 12.703045 11.343871 9.339619 8.545738 9.479460 28 C 12.959990 11.785374 9.625551 8.829253 9.615487 29 C 11.995006 10.981005 8.733577 7.926248 8.588409 30 C 10.654055 9.608268 7.394732 6.553237 7.256775 31 C 14.330735 13.194678 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847421 38 H 11.415873 9.845808 8.110183 7.328411 8.435421 39 H 13.575854 12.131047 10.206431 9.435258 10.422348 40 H 12.383783 11.525599 9.208673 8.423841 8.950408 41 H 9.942333 9.061686 6.785472 5.939903 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742095 6.165854 5.524377 4.314032 23 C 6.509099 7.736554 8.337997 7.848752 6.698769 24 C 6.612692 7.740262 8.114283 7.460818 6.338332 25 C 7.918071 8.963328 9.218841 8.503292 7.447994 26 C 9.070627 10.160491 10.505104 9.842206 8.768886 27 C 10.293116 11.323647 11.579133 10.873451 9.851290 28 C 10.502775 11.427554 11.517001 10.733065 9.795338 29 C 9.532314 10.384465 10.362718 9.524617 8.637411 30 C 8.201822 9.107610 9.154040 8.336017 7.386554 31 C 11.862273 12.741437 12.770132 11.966727 11.077667 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368900 8.601696 9.281314 8.861146 7.728433 38 H 9.134988 10.296073 10.773643 10.186378 9.068256 39 H 11.194572 12.254176 12.567267 11.893915 10.855601 40 H 9.929288 10.678607 10.518703 9.629451 8.837175 41 H 7.500182 8.329223 8.265388 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021944 2.507408 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159746 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699939 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292810 9.036994 10.083744 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199339 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081463 43 H 2.828948 3.538339 5.256499 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663954 13.865459 12.852366 11.528234 33 H 9.589483 10.945752 11.504648 10.809026 9.434465 34 H 9.054411 10.332279 10.679864 9.820276 8.468724 35 H 11.375057 12.404995 12.283316 11.103563 9.947072 36 H 6.241206 7.311720 7.303596 6.217304 4.921497 37 H 2.892100 4.220927 5.258385 5.288549 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245916 9.402225 9.547363 8.565570 7.282980 43 H 7.731383 8.995351 9.398644 8.628812 7.304433 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494642 5.436345 6.991741 4.274674 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590163 10.691907 7.331817 7.063746 10.222188 38 H 4.581906 12.432695 9.311402 8.993236 11.677561 39 H 2.669250 14.558623 11.667741 11.168289 13.399976 40 H 2.672855 13.185774 11.440792 10.317022 11.195639 41 H 4.600288 10.766877 8.997361 7.879579 9.036736 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589296 2.240902 0.000000 39 H 8.311506 4.674707 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381391 10.315775 8.934387 43 H 3.403370 6.086132 7.641362 9.793957 9.193225 41 42 43 41 H 0.000000 42 H 6.583043 0.000000 43 H 6.829261 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159620571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709957971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000016 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2763 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3362 2664. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 0.000000001 0.000000017 2 9 -0.000000489 -0.000000448 0.000000203 3 9 -0.000000718 0.000000180 -0.000000075 4 8 0.000000185 0.000000108 -0.000000059 5 1 0.000000201 -0.000000068 0.000000033 6 7 -0.000000220 0.000000564 -0.000000230 7 7 -0.000000527 0.000000584 -0.000000252 8 7 -0.000000243 0.000000518 -0.000000219 9 7 0.000000132 -0.000000096 0.000000106 10 7 0.000000516 -0.000000491 0.000000225 11 6 -0.000000507 0.000000545 -0.000000256 12 6 -0.000000063 0.000000508 -0.000000269 13 6 -0.000000171 0.000000480 -0.000000211 14 6 -0.000000113 0.000000115 -0.000000091 15 6 -0.000000329 -0.000000000 0.000000047 16 6 -0.000000318 -0.000000194 0.000000061 17 6 -0.000000563 -0.000000306 0.000000124 18 6 -0.000000839 -0.000000300 0.000000135 19 6 -0.000000866 -0.000000099 0.000000093 20 6 -0.000000637 0.000000030 0.000000014 21 6 -0.000000083 0.000000091 -0.000000022 22 6 0.000000171 -0.000000018 -0.000000012 23 6 0.000000659 -0.000000041 0.000000039 24 6 0.000000426 -0.000000128 0.000000039 25 6 0.000000455 -0.000000204 0.000000066 26 6 0.000000747 -0.000000192 -0.000000001 27 6 0.000000781 -0.000000408 0.000000094 28 6 0.000000495 -0.000000359 0.000000103 29 6 0.000000210 -0.000000271 0.000000039 30 6 0.000000200 -0.000000322 0.000000091 31 6 0.000000458 -0.000000371 0.000000342 32 1 -0.000000699 0.000000596 -0.000000256 33 1 0.000000179 0.000000507 -0.000000230 34 1 -0.000000086 -0.000000176 0.000000078 35 1 -0.000001005 -0.000000425 0.000000200 36 1 -0.000000294 0.000000107 -0.000000036 37 1 0.000000907 -0.000000095 0.000000018 38 1 0.000000938 -0.000000138 0.000000075 39 1 0.000000969 -0.000000303 0.000000158 40 1 -0.000000020 -0.000000360 0.000000191 41 1 -0.000000044 -0.000000243 0.000000125 42 1 -0.000000361 0.000000544 -0.000000234 43 1 0.000000030 0.000000579 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001005 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000024 Search for a local minimum. Step number 184 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.09D-11 DEPred=-4.21D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.42319704D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 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-3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13334 D77 -3.10917 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00006 0.00006 -2.96706 D80 0.17258 0.00000 0.00000 0.00006 0.00006 0.17263 D81 0.19364 0.00000 0.00000 0.00006 0.00006 0.19371 D82 -2.94985 0.00000 0.00000 0.00006 0.00006 -2.94978 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.929008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190889 5.320777 7.767730 2 9 0 -0.083834 7.408624 1.301434 3 9 0 3.023858 10.139019 4.855569 4 8 0 2.705896 5.902441 5.080485 5 1 0 1.752973 5.744118 5.047656 6 7 0 4.790317 6.209145 1.518916 7 7 0 4.790082 8.214275 2.570615 8 7 0 4.681787 7.206324 3.464344 9 7 0 1.891358 7.702494 8.786325 10 7 0 -0.112507 9.178029 15.967694 11 6 0 4.855799 7.563822 1.424004 12 6 0 4.670856 6.022895 2.818368 13 6 0 4.425356 7.483135 4.851305 14 6 0 2.925392 7.294825 5.180925 15 6 0 2.069770 8.089623 4.135554 16 6 0 1.313788 7.389166 3.191939 17 6 0 0.638662 8.094513 2.203724 18 6 0 0.638910 9.495185 2.177012 19 6 0 1.427213 10.145348 3.095512 20 6 0 2.153043 9.479390 4.039605 21 6 0 2.572266 7.821419 6.510673 22 6 0 2.210258 7.097099 7.635760 23 6 0 1.754865 5.480951 9.399413 24 6 0 1.646970 6.822432 9.771883 25 6 0 1.277033 7.306407 11.109505 26 6 0 1.215321 6.443655 12.212639 27 6 0 0.857680 6.921042 13.464307 28 6 0 0.557678 8.280368 13.629497 29 6 0 0.622498 9.153141 12.534077 30 6 0 0.980612 8.665568 11.286978 31 6 0 0.188210 8.776311 14.918947 32 1 0 4.962258 8.086583 0.483657 33 1 0 4.574538 5.079695 3.334970 34 1 0 1.295435 6.306375 3.159599 35 1 0 -0.023123 10.010646 1.482509 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578047 4.605303 10.009651 38 1 0 1.460774 5.391847 12.104722 39 1 0 0.813106 6.251930 14.317366 40 1 0 0.390499 10.204648 12.668817 41 1 0 1.034746 9.330042 10.431252 42 1 0 4.729543 8.509709 5.044916 43 1 0 5.000964 6.799652 5.480937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165644 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787435 4.492062 4.578996 0.966543 0.000000 6 N 6.825973 5.024280 5.449545 4.138073 4.679071 7 N 6.491390 5.100485 3.470620 3.998482 4.632649 8 N 5.317800 5.237390 3.644851 2.866386 3.636327 9 N 2.607649 7.746699 4.761308 4.199633 4.222800 10 N 9.350050 14.772637 11.586182 11.713420 11.598233 11 C 7.237117 4.943590 4.665113 4.555450 5.105850 12 C 5.580268 5.179614 4.879064 2.998792 3.682591 13 C 4.263118 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568795 3.624087 2.372495 2.466033 2.536471 16 C 5.097588 2.351114 3.640562 2.777575 2.518482 17 C 6.407900 1.344088 4.111137 4.165860 3.854088 18 C 7.147759 2.375444 3.643785 5.060671 4.853065 19 C 6.759387 3.604392 2.376366 4.855658 4.825745 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861864 2.883500 2.397034 2.669615 22 C 1.781323 6.744153 4.200557 2.863965 2.956003 23 C 1.696514 8.524905 6.629816 4.442438 4.359708 24 C 2.562702 8.665323 6.088161 4.896624 4.846888 25 C 3.993158 9.902558 7.084264 6.353098 6.277999 26 C 4.687196 11.030566 8.429294 7.306323 7.219101 27 C 6.065416 12.208999 9.442355 8.645341 8.545567 28 C 6.766599 12.375484 9.301528 9.129895 9.028249 29 C 6.313867 11.389228 8.105428 8.394262 8.303367 30 C 5.003749 10.120477 6.907165 7.009425 6.932572 31 C 8.190930 13.688727 10.543692 10.554298 10.444380 32 H 8.269698 5.156688 5.204182 5.567089 6.051177 33 H 5.038776 5.591029 5.505778 2.686179 3.366894 34 H 4.796677 2.563223 4.533533 2.417098 2.022432 35 H 8.148664 2.609021 4.547319 6.104942 5.836784 36 H 3.771409 6.151799 2.217521 3.379474 3.629875 37 H 2.431807 9.298038 7.699152 5.220277 5.094006 38 H 4.398592 11.097938 8.805060 7.151989 7.071892 39 H 6.757445 13.097974 10.465299 9.435294 9.331064 40 H 7.149423 11.715808 8.245346 9.025122 8.935030 41 H 4.950275 9.396630 5.974885 6.570533 6.508288 42 H 4.901813 6.196341 2.366403 3.300646 4.063062 43 H 3.913185 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029607 0.000000 10 N 15.544103 14.298460 13.535385 7.600312 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453435 12 C 1.318156 2.208561 1.348298 6.794349 14.343647 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670265 12.080832 16 C 4.034564 3.626495 3.383940 5.632843 12.978993 17 C 4.610836 4.169321 4.327228 6.712195 13.826972 18 C 5.335290 4.362096 4.820888 6.961709 13.814780 19 C 5.412006 3.913240 4.400699 6.210340 12.999981 20 C 4.899345 3.272984 3.448522 5.075155 12.145075 21 C 5.695332 4.538403 3.756134 2.378313 9.923893 22 C 6.697831 5.793036 4.849855 1.338656 8.896440 23 C 8.476229 7.957141 6.838774 2.308628 7.765165 24 C 8.852582 7.979639 7.010173 1.343711 6.858037 25 C 10.272611 9.277844 8.369638 2.435455 5.388488 26 C 11.277912 10.434685 9.440907 3.712321 4.831187 27 C 12.596221 11.653702 10.710015 4.854139 3.507450 28 C 12.995051 11.841304 11.022349 5.056575 2.592704 29 C 12.139670 10.840701 10.125610 4.214264 3.511493 30 C 10.768607 9.523167 8.776200 2.830235 4.833904 31 C 14.398978 13.189937 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330950 33 H 2.149482 3.233619 2.133258 6.617840 14.083694 34 H 3.862058 4.024865 3.517123 5.827892 13.201363 35 H 6.133672 5.251462 5.824780 7.895475 14.509370 36 H 6.190331 4.678734 4.164564 2.552755 9.713810 37 H 9.218653 8.870237 7.696724 3.344740 7.698446 38 H 11.127134 10.485685 9.398052 4.066479 5.633200 39 H 13.402252 12.556007 11.561386 5.818864 3.484594 40 H 12.634980 11.193373 10.589023 4.856654 3.491354 41 H 10.162383 8.782773 8.145483 2.467485 5.656102 42 H 4.210577 2.492611 2.049219 4.764980 11.966587 43 H 4.011319 3.242777 2.081802 4.627134 11.906987 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220860 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515045 3.578949 2.564513 3.640918 23 C 8.806889 7.218508 5.641414 4.738768 5.883243 24 C 8.974036 7.624599 5.689292 4.788989 5.792473 25 C 10.328734 9.050325 7.007727 6.153477 7.062425 26 C 11.441263 10.018488 8.097783 7.286553 8.287256 27 C 12.703031 11.343852 9.339596 8.545734 9.479471 28 C 12.959989 11.785369 9.625548 8.829254 9.615495 29 C 11.995019 10.981013 8.733592 7.926254 8.588414 30 C 10.654068 9.608276 7.394748 6.553243 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967834 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155677 3.404447 3.747404 2.778407 2.175329 35 H 5.458410 6.302389 6.125851 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654524 7.955475 6.557257 5.689066 6.847430 38 H 11.415840 9.845772 8.110135 7.328397 8.435432 39 H 13.575832 12.131020 10.206397 9.435250 10.422362 40 H 12.383807 11.525617 9.208702 8.423852 8.950411 41 H 9.942358 9.061706 6.785508 5.939915 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286621 3.005128 22 C 4.542742 5.742104 6.165864 5.524385 4.314037 23 C 6.509114 7.736572 8.338016 7.848766 6.698777 24 C 6.612704 7.740278 8.114300 7.460830 6.338340 25 C 7.918083 8.963345 9.218860 8.503306 7.448002 26 C 9.070651 10.160524 10.505137 9.842227 8.768894 27 C 10.293139 11.323680 11.579167 10.873473 9.851300 28 C 10.502787 11.427571 11.517021 10.733083 9.795349 29 C 9.532314 10.384466 10.362724 9.524628 8.637422 30 C 8.201820 9.107609 9.154043 8.336025 7.386564 31 C 11.862285 12.741454 12.770154 11.966746 11.077679 32 H 4.597012 4.653190 4.852108 4.853540 4.740925 33 H 3.998325 5.085269 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368916 8.601717 9.281334 8.861161 7.728441 38 H 9.135020 10.296117 10.773684 10.186401 9.068261 39 H 11.194602 12.254218 12.567309 11.893941 10.855612 40 H 9.929280 10.678597 10.518699 9.629458 8.837186 41 H 7.500167 8.329204 8.265376 7.391335 6.490458 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546571 1.469802 0.000000 26 C 6.020960 4.729135 3.021945 2.507406 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265362 2.795788 29 C 6.469658 5.544528 4.959168 3.756523 2.422447 30 C 5.104806 4.159750 3.782083 2.477235 1.402384 31 C 8.791736 7.742948 6.616575 5.695428 4.225874 32 H 6.489014 7.726911 9.826871 9.942854 11.273784 33 H 4.648788 5.306273 6.699927 7.282968 8.733566 34 H 3.892988 4.636611 6.310917 6.641701 8.012578 35 H 6.067222 7.165140 9.292832 9.037014 10.083767 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199324 4.841615 2.722706 2.742878 2.165584 39 H 8.154900 6.878242 5.066318 4.656417 3.408449 40 H 6.954324 6.188703 5.904558 4.627130 3.408401 41 H 4.473349 3.765984 4.049539 2.664150 2.147983 42 H 2.697412 3.880043 6.081425 5.890108 7.081455 43 H 2.828946 3.538329 5.256480 5.446284 6.767957 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422068 13.663942 13.865460 12.852380 11.528247 33 H 9.589460 10.945732 11.504640 10.809031 9.434470 34 H 9.054435 10.332301 10.679873 9.820272 8.468718 35 H 11.375098 12.405037 12.283342 11.103570 9.947076 36 H 6.241198 7.311715 7.303600 6.217317 4.921510 37 H 2.892104 4.220926 5.258378 5.288538 4.298168 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410738 2.157245 1.085193 2.150925 41 H 3.396642 3.877378 3.399732 2.150143 1.084769 42 H 8.245884 9.402198 9.547360 8.565592 7.283002 43 H 7.731342 8.995317 9.398635 8.628827 7.304450 31 32 33 34 35 31 C 0.000000 32 H 15.219884 0.000000 33 H 12.926460 4.161934 0.000000 34 H 12.066847 4.876002 3.505426 0.000000 35 H 13.494670 5.436336 6.991736 4.274675 0.000000 36 H 8.619627 6.649203 5.427861 4.527121 5.885845 37 H 6.590155 10.691902 7.331805 7.063762 10.222212 38 H 4.581908 12.432665 9.311365 8.993271 11.677613 39 H 2.669250 14.558603 11.667713 11.168320 13.400029 40 H 2.672855 13.185800 11.440805 10.317008 11.195633 41 H 4.600288 10.766903 8.997377 7.879559 9.036720 42 H 10.871582 4.586750 3.835745 4.494685 6.126286 43 H 10.777097 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589278 2.240921 0.000000 39 H 8.311496 4.674711 2.460693 0.000000 40 H 6.547378 6.311426 4.962533 4.303521 0.000000 41 H 4.118568 4.774525 4.300161 4.962437 2.487305 42 H 2.700723 7.058676 8.381335 10.315735 8.934427 43 H 3.403373 6.086114 7.641295 9.793908 9.193258 41 42 43 41 H 0.000000 42 H 6.583092 0.000000 43 H 6.829303 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158280839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6708617827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000056 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2999 2883. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000000017 0.000000015 2 9 -0.000000476 -0.000000444 0.000000210 3 9 -0.000000739 0.000000140 -0.000000097 4 8 0.000000099 0.000000068 -0.000000072 5 1 0.000000269 -0.000000075 0.000000031 6 7 -0.000000284 0.000000552 -0.000000288 7 7 -0.000000556 0.000000526 -0.000000260 8 7 -0.000000299 0.000000499 -0.000000243 9 7 0.000000180 -0.000000057 -0.000000055 10 7 0.000000510 -0.000000487 0.000000232 11 6 -0.000000431 0.000000612 -0.000000273 12 6 0.000000016 0.000000539 -0.000000189 13 6 -0.000000174 0.000000428 -0.000000174 14 6 -0.000000048 0.000000282 -0.000000070 15 6 -0.000000355 -0.000000063 0.000000065 16 6 -0.000000304 -0.000000111 0.000000068 17 6 -0.000000551 -0.000000377 0.000000131 18 6 -0.000000825 -0.000000255 0.000000149 19 6 -0.000000844 -0.000000138 0.000000102 20 6 -0.000000648 0.000000044 0.000000029 21 6 -0.000000124 0.000000085 -0.000000079 22 6 0.000000146 0.000000061 0.000000003 23 6 0.000000656 -0.000000069 -0.000000002 24 6 0.000000417 -0.000000140 0.000000132 25 6 0.000000443 -0.000000177 0.000000072 26 6 0.000000731 -0.000000206 0.000000080 27 6 0.000000713 -0.000000220 0.000000164 28 6 0.000000482 -0.000000351 0.000000156 29 6 0.000000203 -0.000000348 0.000000204 30 6 0.000000185 -0.000000265 0.000000138 31 6 0.000000539 -0.000000477 0.000000077 32 1 -0.000000704 0.000000594 -0.000000268 33 1 0.000000173 0.000000522 -0.000000220 34 1 -0.000000089 -0.000000169 0.000000082 35 1 -0.000001023 -0.000000436 0.000000212 36 1 -0.000000293 0.000000073 -0.000000045 37 1 0.000000896 -0.000000158 0.000000058 38 1 0.000000918 -0.000000172 0.000000058 39 1 0.000000956 -0.000000291 0.000000098 40 1 0.000000017 -0.000000407 0.000000169 41 1 -0.000000017 -0.000000239 0.000000113 42 1 -0.000000355 0.000000516 -0.000000249 43 1 0.000000027 0.000000605 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001023 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 185 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.77D-11 DEPred=-7.93D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.33711973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88743 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13334 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96706 -0.00000 0.00000 -0.00006 -0.00006 -2.96713 D80 0.17263 -0.00000 0.00000 -0.00006 -0.00006 0.17257 D81 0.19371 -0.00000 0.00000 -0.00007 -0.00007 0.19364 D82 -2.94978 -0.00000 0.00000 -0.00007 -0.00007 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12388 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13347 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.393094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083849 7.408587 1.301455 3 9 0 3.023840 10.139019 4.855565 4 8 0 2.705924 5.902438 5.080488 5 1 0 1.753004 5.744104 5.047657 6 7 0 4.790329 6.209166 1.518910 7 7 0 4.790073 8.214296 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178042 15.967687 11 6 0 4.855795 7.563843 1.423997 12 6 0 4.670875 6.022915 2.818362 13 6 0 4.425365 7.483153 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313787 7.389147 3.191951 17 6 0 0.638646 8.094486 2.203740 18 6 0 0.638878 9.495158 2.177028 19 6 0 1.427181 10.145330 3.095521 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754872 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215240 6.443641 12.212623 27 6 0 0.857599 6.921032 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622573 9.153158 12.534086 30 6 0 0.980686 8.665581 11.286988 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962245 8.086605 0.483649 33 1 0 4.574570 5.079714 3.334966 34 1 0 1.295446 6.306356 3.159611 35 1 0 -0.023169 10.010610 1.482532 36 1 0 2.585217 8.898027 6.640207 37 1 0 1.578060 4.605298 10.009649 38 1 0 1.460626 5.391819 12.104697 39 1 0 0.812963 6.251910 14.317337 40 1 0 0.390635 10.204677 12.668836 41 1 0 1.034879 9.330064 10.431273 42 1 0 4.729542 8.509730 5.044908 43 1 0 5.000984 6.799676 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024292 5.449541 4.138075 4.679069 7 N 6.491398 5.100492 3.470615 3.998482 4.632646 8 N 5.317809 5.237395 3.644846 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222802 10 N 9.350053 14.772615 11.586174 11.713422 11.598238 11 C 7.237124 4.943602 4.665110 4.555451 5.105847 12 C 5.580279 5.179623 4.879061 2.998793 3.682589 13 C 4.263129 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536469 16 C 5.097575 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861859 2.883500 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442439 4.359704 24 C 2.562703 8.665302 6.088162 4.896625 4.846888 25 C 3.993159 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030519 8.429304 7.306326 7.219091 27 C 6.065418 12.208954 9.442361 8.645343 8.545560 28 C 6.766601 12.375462 9.301523 9.129897 9.028253 29 C 6.313870 11.389229 8.105411 8.394263 8.303381 30 C 5.003751 10.120481 6.907149 7.009426 6.932586 31 C 8.190933 13.688705 10.543685 10.554301 10.444384 32 H 8.269704 5.156702 5.204178 5.567090 6.051174 33 H 5.038788 5.591036 5.505775 2.686180 3.366892 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398593 11.097874 8.805082 7.151994 7.071874 39 H 6.757445 13.097914 10.465311 9.435297 9.331051 40 H 7.149426 11.715826 8.245319 9.025123 8.935050 41 H 4.950278 9.396659 5.974856 6.570534 6.508312 42 H 4.901824 6.196345 2.366401 3.300646 4.063062 43 H 3.913203 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029611 0.000000 10 N 15.544105 14.298457 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453433 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125965 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670258 12.080822 16 C 4.034572 3.626500 3.383944 5.632832 12.978979 17 C 4.610846 4.169327 4.327232 6.712182 13.826951 18 C 5.335299 4.362102 4.820892 6.961694 13.814754 19 C 5.412011 3.913243 4.400701 6.210328 12.999960 20 C 4.899347 3.272984 3.448522 5.075148 12.145061 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712326 4.831186 27 C 12.596238 11.653720 10.710037 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840684 10.125596 4.214259 3.511493 30 C 10.768599 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330946 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862066 4.024870 3.517128 5.827883 13.201353 35 H 6.133683 5.251471 5.824786 7.895457 14.509338 36 H 6.190330 4.678731 4.164562 2.552755 9.713805 37 H 9.218662 8.870245 7.696733 3.344740 7.698455 38 H 11.127168 10.485727 9.398097 4.066489 5.633198 39 H 13.402276 12.556036 11.561418 5.818869 3.484594 40 H 12.634962 11.193341 10.588995 4.856646 3.491354 41 H 10.162364 8.782738 8.145450 2.467472 5.656102 42 H 4.210577 2.492611 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081803 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962575 3.643652 3.527633 2.561685 1.397339 17 C 4.321333 4.574717 4.660745 3.838275 2.404175 18 C 4.698874 5.359551 5.053453 4.369562 2.803364 19 C 4.605808 5.252874 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582916 1.395562 21 C 5.581674 4.612146 2.510356 1.473170 2.442461 22 C 6.767767 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007735 6.153478 7.062416 26 C 11.441283 10.018511 8.097813 7.286560 8.287244 27 C 12.703047 11.343873 9.339621 8.545739 9.479459 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995006 10.981004 8.733576 7.926247 8.588408 30 C 10.654055 9.608268 7.394731 6.553236 7.256775 31 C 14.330736 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155685 3.404455 3.747407 2.778408 2.175329 35 H 5.458423 6.302397 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930564 2.194421 2.681880 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415876 9.845811 8.110187 7.328412 8.435420 39 H 13.575857 12.131049 10.206434 9.435259 10.422347 40 H 12.383782 11.525598 9.208671 8.423840 8.950407 41 H 9.942332 9.061684 6.785469 5.939902 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612690 7.740260 8.114280 7.460816 6.338332 25 C 7.918069 8.963326 9.218838 8.503290 7.447993 26 C 9.070625 10.160487 10.505100 9.842204 8.768885 27 C 10.293113 11.323644 11.579129 10.873448 9.851289 28 C 10.502774 11.427551 11.516997 10.733063 9.795337 29 C 9.532313 10.384464 10.362716 9.524615 8.637410 30 C 8.201821 9.107609 9.154038 8.336015 7.386553 31 C 11.862271 12.741434 12.770129 11.966725 11.077666 32 H 4.597020 4.653201 4.852119 4.853546 4.740927 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910912 4.905586 3.932126 2.699607 37 H 7.368899 8.601695 9.281312 8.861145 7.728432 38 H 9.134984 10.296068 10.773639 10.186376 9.068255 39 H 11.194568 12.254171 12.567262 11.893912 10.855600 40 H 9.929288 10.678607 10.518701 9.629450 8.837174 41 H 7.500183 8.329223 8.265388 7.391334 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507407 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699940 7.282979 8.733575 34 H 3.892985 4.636603 6.310902 6.641689 8.012565 35 H 6.067217 7.165126 9.292807 9.036991 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697413 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256500 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852366 11.528233 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054408 10.332276 10.679862 9.820276 8.468724 35 H 11.375051 12.404989 12.283312 11.103560 9.947070 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402227 9.547363 8.565569 7.282978 43 H 7.731386 8.995354 9.398645 8.628811 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066837 4.876010 3.505433 0.000000 35 H 13.494638 5.436351 6.991742 4.274674 0.000000 36 H 8.619623 6.649201 5.427860 4.527120 5.885842 37 H 6.590164 10.691908 7.331818 7.063745 10.222185 38 H 4.581906 12.432698 9.311404 8.993233 11.677555 39 H 2.669250 14.558626 11.667743 11.168286 13.399969 40 H 2.672855 13.185773 11.440791 10.317022 11.195637 41 H 4.600288 10.766876 8.997359 7.879580 9.036735 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774539 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381396 10.315778 8.934384 43 H 3.403371 6.086133 7.641368 9.793961 9.193223 41 42 43 41 H 0.000000 42 H 6.583040 0.000000 43 H 6.829257 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159128067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709465574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000061 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2048 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2825 1363. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 0.000000022 -0.000000082 2 9 -0.000000494 -0.000000436 0.000000211 3 9 -0.000000709 0.000000208 -0.000000068 4 8 0.000000245 0.000000178 -0.000000032 5 1 0.000000146 -0.000000090 0.000000034 6 7 -0.000000153 0.000000539 -0.000000229 7 7 -0.000000506 0.000000544 -0.000000212 8 7 -0.000000180 0.000000559 -0.000000245 9 7 0.000000142 -0.000000049 0.000000021 10 7 0.000000526 -0.000000510 0.000000189 11 6 -0.000000585 0.000000557 -0.000000221 12 6 -0.000000137 0.000000536 -0.000000254 13 6 -0.000000157 0.000000501 -0.000000247 14 6 -0.000000157 0.000000071 -0.000000042 15 6 -0.000000412 0.000000079 -0.000000106 16 6 -0.000000286 -0.000000170 0.000000119 17 6 -0.000000509 -0.000000215 0.000000181 18 6 -0.000000826 -0.000000339 0.000000160 19 6 -0.000000910 -0.000000194 0.000000054 20 6 -0.000000664 -0.000000056 -0.000000012 21 6 -0.000000048 0.000000082 0.000000011 22 6 0.000000198 -0.000000002 -0.000000033 23 6 0.000000675 -0.000000166 0.000000067 24 6 0.000000429 -0.000000049 -0.000000036 25 6 0.000000448 -0.000000194 0.000000103 26 6 0.000000709 -0.000000223 0.000000183 27 6 0.000000755 -0.000000236 0.000000109 28 6 0.000000478 -0.000000342 0.000000180 29 6 0.000000188 -0.000000384 0.000000192 30 6 0.000000166 -0.000000183 0.000000123 31 6 0.000000511 -0.000000437 0.000000149 32 1 -0.000000695 0.000000590 -0.000000255 33 1 0.000000192 0.000000487 -0.000000249 34 1 -0.000000084 -0.000000155 0.000000067 35 1 -0.000000976 -0.000000429 0.000000214 36 1 -0.000000291 0.000000067 -0.000000027 37 1 0.000000892 -0.000000156 0.000000070 38 1 0.000000954 -0.000000179 0.000000046 39 1 0.000000972 -0.000000301 0.000000112 40 1 -0.000000002 -0.000000384 0.000000162 41 1 -0.000000033 -0.000000248 0.000000095 42 1 -0.000000372 0.000000531 -0.000000225 43 1 0.000000027 0.000000577 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000976 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000024 Search for a local minimum. Step number 186 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.64D-11 DEPred=-9.39D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.68626989D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 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0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92977 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13334 D77 -3.10917 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00006 0.00006 -2.96707 D80 0.17257 0.00000 0.00000 0.00006 0.00006 0.17263 D81 0.19364 0.00000 0.00000 0.00006 0.00006 0.19370 D82 -2.94985 0.00000 0.00000 0.00006 0.00006 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.590201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320776 7.767731 2 9 0 -0.083836 7.408620 1.301437 3 9 0 3.023857 10.139019 4.855569 4 8 0 2.705899 5.902440 5.080485 5 1 0 1.752977 5.744116 5.047656 6 7 0 4.790317 6.209148 1.518915 7 7 0 4.790080 8.214277 2.570614 8 7 0 4.681788 7.206326 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112509 9.178030 15.967693 11 6 0 4.855797 7.563825 1.424003 12 6 0 4.670857 6.022898 2.818366 13 6 0 4.425358 7.483137 4.851304 14 6 0 2.925394 7.294825 5.180925 15 6 0 2.069770 8.089622 4.135555 16 6 0 1.313788 7.389164 3.191941 17 6 0 0.638661 8.094510 2.203726 18 6 0 0.638907 9.495182 2.177014 19 6 0 1.427210 10.145346 3.095514 20 6 0 2.153042 9.479389 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215312 6.443654 12.212638 27 6 0 0.857671 6.921041 13.464305 28 6 0 0.557677 8.280369 13.629496 29 6 0 0.622505 9.153143 12.534077 30 6 0 0.980620 8.665569 11.286979 31 6 0 0.188208 8.776312 14.918946 32 1 0 4.962255 8.086586 0.483656 33 1 0 4.574541 5.079697 3.334969 34 1 0 1.295436 6.306373 3.159601 35 1 0 -0.023127 10.010642 1.482512 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460758 5.391844 12.104720 39 1 0 0.813090 6.251928 14.317363 40 1 0 0.390513 10.204651 12.668819 41 1 0 1.034760 9.330045 10.431254 42 1 0 4.729544 8.509711 5.044915 43 1 0 5.000966 6.799654 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165642 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578996 0.966543 0.000000 6 N 6.825974 5.024280 5.449543 4.138073 4.679071 7 N 6.491391 5.100486 3.470619 3.998482 4.632649 8 N 5.317801 5.237390 3.644850 2.866386 3.636327 9 N 2.607649 7.746697 4.761308 4.199633 4.222800 10 N 9.350050 14.772634 11.586181 11.713420 11.598233 11 C 7.237118 4.943590 4.665112 4.555450 5.105849 12 C 5.580270 5.179615 4.879063 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097587 2.351114 3.640562 2.777575 2.518481 17 C 6.407899 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604392 2.376366 4.855657 4.825745 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524902 6.629816 4.442438 4.359707 24 C 2.562702 8.665320 6.088161 4.896624 4.846888 25 C 3.993159 9.902555 7.084264 6.353098 6.277999 26 C 4.687196 11.030560 8.429295 7.306324 7.219100 27 C 6.065417 12.208994 9.442355 8.645341 8.545566 28 C 6.766599 12.375481 9.301528 9.129895 9.028249 29 C 6.313868 11.389227 8.105426 8.394262 8.303368 30 C 5.003749 10.120476 6.907163 7.009425 6.932573 31 C 8.190931 13.688723 10.543691 10.554298 10.444380 32 H 8.269698 5.156689 5.204180 5.567089 6.051176 33 H 5.038778 5.591030 5.505777 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148662 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629875 37 H 2.431807 9.298035 7.699152 5.220277 5.094006 38 H 4.398593 11.097931 8.805063 7.151989 7.071890 39 H 6.757445 13.097967 10.465300 9.435294 9.331062 40 H 7.149423 11.715808 8.245343 9.025122 8.935032 41 H 4.950275 9.396632 5.974882 6.570533 6.508290 42 H 4.901814 6.196342 2.366403 3.300646 4.063062 43 H 3.913187 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125964 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626495 3.383941 5.632841 12.978991 17 C 4.610836 4.169321 4.327228 6.712194 13.826968 18 C 5.335290 4.362096 4.820888 6.961707 13.814776 19 C 5.412006 3.913240 4.400699 6.210338 12.999978 20 C 4.899345 3.272983 3.448521 5.075154 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838775 2.308628 7.765165 24 C 8.852583 7.979640 7.010174 1.343711 6.858037 25 C 10.272612 9.277844 8.369639 2.435456 5.388487 26 C 11.277915 10.434688 9.440910 3.712322 4.831186 27 C 12.596223 11.653704 10.710018 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056575 2.592703 29 C 12.139669 10.840699 10.125609 4.214264 3.511493 30 C 10.768606 9.523165 8.776199 2.830235 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517124 5.827890 13.201361 35 H 6.133672 5.251463 5.824781 7.895473 14.509365 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870238 7.696725 3.344740 7.698447 38 H 11.127139 10.485690 9.398057 4.066480 5.633199 39 H 13.402255 12.556010 11.561390 5.818864 3.484594 40 H 12.634978 11.193370 10.589021 4.856653 3.491354 41 H 10.162381 8.782769 8.145480 2.467483 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582916 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578949 2.564513 3.640917 23 C 8.806890 7.218510 5.641416 4.738768 5.883242 24 C 8.974036 7.624601 5.689294 4.788989 5.792472 25 C 10.328734 9.050327 7.007728 6.153478 7.062424 26 C 11.441266 10.018491 8.097787 7.286554 8.287254 27 C 12.703033 11.343855 9.339600 8.545734 9.479470 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995017 10.981012 8.733591 7.926253 8.588413 30 C 10.654066 9.608276 7.394747 6.553242 7.256778 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155678 3.404448 3.747404 2.778408 2.175329 35 H 5.458410 6.302389 6.125852 5.454144 3.887051 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654525 7.955477 6.557259 5.689066 6.847429 38 H 11.415844 9.845777 8.110142 7.328399 8.435431 39 H 13.575835 12.131024 10.206401 9.435251 10.422360 40 H 12.383804 11.525615 9.208699 8.423851 8.950410 41 H 9.942355 9.061704 6.785504 5.939913 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542741 5.742103 6.165863 5.524384 4.314036 23 C 6.509112 7.736570 8.338013 7.848764 6.698776 24 C 6.612702 7.740276 8.114297 7.460829 6.338339 25 C 7.918081 8.963343 9.218857 8.503304 7.448001 26 C 9.070648 10.160520 10.505133 9.842225 8.768893 27 C 10.293136 11.323675 11.579162 10.873470 9.851299 28 C 10.502785 11.427568 11.517018 10.733080 9.795348 29 C 9.532314 10.384465 10.362722 9.524626 8.637420 30 C 8.201820 9.107608 9.154042 8.336024 7.386562 31 C 11.862283 12.741451 12.770150 11.966743 11.077677 32 H 4.597012 4.653190 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910914 4.905588 3.932128 2.699608 37 H 7.368914 8.601714 9.281332 8.861159 7.728440 38 H 9.135016 10.296112 10.773679 10.186398 9.068261 39 H 11.194598 12.254213 12.567303 11.893938 10.855610 40 H 9.929280 10.678597 10.518698 9.629456 8.837185 41 H 7.500168 8.329205 8.265376 7.391334 6.490457 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265363 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104805 4.159749 3.782084 2.477236 1.402384 31 C 8.791735 7.742948 6.616575 5.695428 4.225873 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699930 7.282970 8.733568 34 H 3.892987 4.636610 6.310915 6.641699 8.012576 35 H 6.067222 7.165139 9.292830 9.037012 10.083763 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954323 6.188702 5.904559 4.627130 3.408401 41 H 4.473347 3.765984 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081427 5.890110 7.081456 43 H 2.828946 3.538331 5.256483 5.446286 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422070 13.663944 13.865460 12.852378 11.528245 33 H 9.589463 10.945735 11.504642 10.809031 9.434470 34 H 9.054432 10.332298 10.679871 9.820272 8.468718 35 H 11.375093 12.405031 12.283338 11.103568 9.947075 36 H 6.241199 7.311716 7.303599 6.217315 4.921508 37 H 2.892104 4.220927 5.258379 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245888 9.402202 9.547361 8.565590 7.283000 43 H 7.731348 8.995322 9.398637 8.628826 7.304449 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066845 4.876003 3.505427 0.000000 35 H 13.494665 5.436336 6.991736 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527120 5.885845 37 H 6.590156 10.691903 7.331808 7.063760 10.222209 38 H 4.581907 12.432668 9.311370 8.993267 11.677607 39 H 2.669250 14.558606 11.667717 11.168316 13.400022 40 H 2.672854 13.185796 11.440804 10.317009 11.195632 41 H 4.600288 10.766899 8.997376 7.879561 9.036720 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240919 0.000000 39 H 8.311497 4.674711 2.460693 0.000000 40 H 6.547376 6.311427 4.962533 4.303520 0.000000 41 H 4.118565 4.774526 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381342 10.315740 8.934423 43 H 3.403373 6.086116 7.641304 9.793915 9.193255 41 42 43 41 H 0.000000 42 H 6.583086 0.000000 43 H 6.829299 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158866316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709203334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000054 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3199 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2869 2686. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000000021 0.000000048 2 9 -0.000000470 -0.000000441 0.000000217 3 9 -0.000000673 0.000000196 -0.000000036 4 8 0.000000120 0.000000077 -0.000000076 5 1 0.000000242 -0.000000081 0.000000031 6 7 -0.000000272 0.000000571 -0.000000284 7 7 -0.000000563 0.000000529 -0.000000263 8 7 -0.000000294 0.000000518 -0.000000248 9 7 0.000000172 -0.000000033 -0.000000009 10 7 0.000000515 -0.000000484 0.000000230 11 6 -0.000000435 0.000000589 -0.000000268 12 6 0.000000006 0.000000531 -0.000000206 13 6 -0.000000195 0.000000438 -0.000000187 14 6 -0.000000023 0.000000295 -0.000000116 15 6 -0.000000329 -0.000000158 0.000000104 16 6 -0.000000318 -0.000000149 0.000000046 17 6 -0.000000552 -0.000000337 0.000000123 18 6 -0.000000826 -0.000000240 0.000000157 19 6 -0.000000898 -0.000000143 0.000000037 20 6 -0.000000684 0.000000056 -0.000000002 21 6 -0.000000110 0.000000075 -0.000000118 22 6 0.000000122 0.000000011 0.000000069 23 6 0.000000654 -0.000000076 0.000000003 24 6 0.000000420 -0.000000171 0.000000106 25 6 0.000000444 -0.000000208 0.000000084 26 6 0.000000738 -0.000000231 0.000000022 27 6 0.000000725 -0.000000316 0.000000128 28 6 0.000000482 -0.000000356 0.000000158 29 6 0.000000221 -0.000000288 0.000000146 30 6 0.000000214 -0.000000287 0.000000080 31 6 0.000000493 -0.000000424 0.000000220 32 1 -0.000000704 0.000000591 -0.000000260 33 1 0.000000173 0.000000513 -0.000000217 34 1 -0.000000090 -0.000000164 0.000000087 35 1 -0.000001008 -0.000000448 0.000000230 36 1 -0.000000295 0.000000113 -0.000000036 37 1 0.000000906 -0.000000108 0.000000027 38 1 0.000000911 -0.000000147 0.000000058 39 1 0.000000952 -0.000000305 0.000000123 40 1 0.000000009 -0.000000368 0.000000176 41 1 -0.000000016 -0.000000235 0.000000110 42 1 -0.000000354 0.000000525 -0.000000245 43 1 0.000000035 0.000000590 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000027 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.55D-11 DEPred=-7.59D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.71011617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36476 0.63524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04932 R33 2.63882 -0.00000 -0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 -0.00000 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2.10388 A60 2.07340 -0.00000 -0.00000 0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 -0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 -0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 0.00000 2.10528 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 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0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 -0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 -0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 0.00000 1.01786 D45 0.12738 -0.00000 -0.00001 -0.00000 -0.00001 0.12737 D46 -3.00616 -0.00000 -0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92977 -0.00000 -0.00001 -0.00000 -0.00001 -1.92978 D48 1.21987 -0.00000 -0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 -0.00001 -0.00000 -0.00001 2.26745 D50 -0.86609 -0.00000 -0.00000 -0.00000 -0.00000 -0.86609 D51 -3.05609 -0.00000 -0.00000 0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 -0.00000 0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 -0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 -0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 -0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 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0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00004 0.00000 -0.00004 -2.96710 D80 0.17263 -0.00000 -0.00004 0.00000 -0.00004 0.17259 D81 0.19370 -0.00000 -0.00004 0.00000 -0.00004 0.19366 D82 -2.94979 -0.00000 -0.00004 0.00000 -0.00004 -2.94983 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11882 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12388 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.352473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083844 7.408599 1.301448 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705915 5.902439 5.080487 5 1 0 1.752994 5.744109 5.047657 6 7 0 4.790324 6.209160 1.518912 7 7 0 4.790075 8.214289 2.570609 8 7 0 4.681791 7.206338 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112508 9.178038 15.967689 11 6 0 4.855795 7.563837 1.423999 12 6 0 4.670869 6.022909 2.818364 13 6 0 4.425363 7.483147 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389153 3.191947 17 6 0 0.638652 8.094494 2.203735 18 6 0 0.638888 9.495166 2.177023 19 6 0 1.427191 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215266 6.443646 12.212629 27 6 0 0.857625 6.921035 13.464295 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622548 9.153153 12.534083 30 6 0 0.980662 8.665577 11.286985 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962247 8.086598 0.483651 33 1 0 4.574560 5.079708 3.334967 34 1 0 1.295443 6.306362 3.159607 35 1 0 -0.023153 10.010622 1.482524 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460674 5.391828 12.104706 39 1 0 0.813009 6.251916 14.317347 40 1 0 0.390591 10.204668 12.668829 41 1 0 1.034836 9.330057 10.431266 42 1 0 4.729543 8.509723 5.044911 43 1 0 5.000978 6.799668 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772622 11.586176 11.713421 11.598236 11 C 7.237122 4.943597 4.665110 4.555450 5.105848 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524888 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278000 26 C 4.687197 11.030534 8.429301 7.306325 7.219095 27 C 6.065417 12.208969 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028252 29 C 6.313869 11.389229 8.105416 8.394263 8.303376 30 C 5.003750 10.120480 6.907154 7.009426 6.932582 31 C 8.190932 13.688711 10.543687 10.554300 10.444383 32 H 8.269702 5.156696 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148651 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298020 7.699152 5.220277 5.094003 38 H 4.398593 11.097895 8.805075 7.151993 7.071880 39 H 6.757445 13.097934 10.465307 9.435296 9.331055 40 H 7.149425 11.715820 8.245327 9.025123 8.935043 41 H 4.950277 9.396649 5.974865 6.570533 6.508304 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626498 3.383943 5.632836 12.978983 17 C 4.610841 4.169324 4.327231 6.712186 13.826957 18 C 5.335295 4.362099 4.820891 6.961699 13.814762 19 C 5.412009 3.913242 4.400700 6.210332 12.999966 20 C 4.899346 3.272983 3.448522 5.075150 12.145066 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277926 10.434701 9.440925 3.712325 4.831186 27 C 12.596232 11.653714 10.710030 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840689 10.125600 4.214261 3.511493 30 C 10.768601 9.523156 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827886 13.201356 35 H 6.133678 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698452 38 H 11.127158 10.485714 9.398083 4.066486 5.633199 39 H 13.402269 12.556027 11.561408 5.818867 3.484594 40 H 12.634967 11.193351 10.589004 4.856649 3.491354 41 H 10.162370 8.782749 8.145461 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441277 10.018504 8.097804 7.286558 8.287248 27 C 12.703042 11.343867 9.339614 8.545737 9.479463 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995010 10.981007 8.733582 7.926249 8.588409 30 C 10.654059 9.608271 7.394737 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955483 6.557266 5.689066 6.847423 38 H 11.415864 9.845799 8.110171 7.328408 8.435424 39 H 13.575849 12.131040 10.206422 9.435256 10.422352 40 H 12.383789 11.525604 9.208681 8.423844 8.950408 41 H 9.942340 9.061691 6.785482 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736558 8.338001 7.848755 6.698771 24 C 6.612695 7.740266 8.114286 7.460821 6.338334 25 C 7.918074 8.963332 9.218845 8.503295 7.447996 26 C 9.070633 10.160499 10.505112 9.842211 8.768888 27 C 10.293121 11.323655 11.579141 10.873456 9.851292 28 C 10.502778 11.427557 11.517005 10.733069 9.795341 29 C 9.532313 10.384464 10.362718 9.524619 8.637414 30 C 8.201821 9.107609 9.154040 8.336018 7.386556 31 C 11.862275 12.741440 12.770137 11.966731 11.077670 32 H 4.597016 4.653196 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368904 8.601702 9.281319 8.861150 7.728435 38 H 9.134996 10.296084 10.773653 10.186384 9.068257 39 H 11.194579 12.254186 12.567277 11.893921 10.855604 40 H 9.929285 10.678603 10.518700 9.629452 8.837177 41 H 7.500177 8.329217 8.265384 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795788 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477236 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310907 6.641692 8.012569 35 H 6.067219 7.165131 9.292815 9.036998 10.083749 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188698 5.904563 4.627129 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081434 5.890116 7.081461 43 H 2.828947 3.538336 5.256495 5.446295 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422080 13.663951 13.865459 12.852370 11.528237 33 H 9.589477 10.945747 11.504646 10.809028 9.434466 34 H 9.054417 10.332284 10.679865 9.820274 8.468722 35 H 11.375067 12.405005 12.283321 11.103563 9.947072 36 H 6.241204 7.311719 7.303597 6.217308 4.921500 37 H 2.892101 4.220927 5.258383 5.288546 4.298176 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245908 9.402218 9.547362 8.565576 7.282986 43 H 7.731372 8.995343 9.398642 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876007 3.505430 0.000000 35 H 13.494648 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885843 37 H 6.590161 10.691906 7.331814 7.063750 10.222194 38 H 4.581907 12.432687 9.311392 8.993245 11.677574 39 H 2.669250 14.558618 11.667734 11.168297 13.399989 40 H 2.672855 13.185781 11.440796 10.317017 11.195636 41 H 4.600288 10.766884 8.997365 7.879573 9.036730 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240907 0.000000 39 H 8.311503 4.674708 2.460691 0.000000 40 H 6.547363 6.311436 4.962533 4.303520 0.000000 41 H 4.118550 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381377 10.315765 8.934398 43 H 3.403371 6.086127 7.641345 9.793945 9.193235 41 42 43 41 H 0.000000 42 H 6.583056 0.000000 43 H 6.829273 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159183243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709520554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000034 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2507 1425. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 0.000000010 -0.000000017 2 9 -0.000000490 -0.000000449 0.000000201 3 9 -0.000000733 0.000000169 -0.000000086 4 8 0.000000162 0.000000103 -0.000000059 5 1 0.000000222 -0.000000066 0.000000033 6 7 -0.000000217 0.000000545 -0.000000243 7 7 -0.000000529 0.000000565 -0.000000238 8 7 -0.000000243 0.000000520 -0.000000241 9 7 0.000000142 -0.000000101 0.000000059 10 7 0.000000515 -0.000000492 0.000000225 11 6 -0.000000507 0.000000571 -0.000000252 12 6 -0.000000065 0.000000519 -0.000000236 13 6 -0.000000152 0.000000474 -0.000000208 14 6 -0.000000129 0.000000122 -0.000000044 15 6 -0.000000344 0.000000025 0.000000018 16 6 -0.000000314 -0.000000175 0.000000064 17 6 -0.000000556 -0.000000326 0.000000139 18 6 -0.000000847 -0.000000326 0.000000120 19 6 -0.000000842 -0.000000075 0.000000123 20 6 -0.000000625 0.000000007 0.000000026 21 6 -0.000000088 0.000000084 -0.000000011 22 6 0.000000181 0.000000013 -0.000000034 23 6 0.000000660 -0.000000058 0.000000038 24 6 0.000000424 -0.000000098 0.000000043 25 6 0.000000454 -0.000000193 0.000000061 26 6 0.000000732 -0.000000206 0.000000085 27 6 0.000000750 -0.000000277 0.000000118 28 6 0.000000487 -0.000000347 0.000000135 29 6 0.000000202 -0.000000349 0.000000142 30 6 0.000000178 -0.000000258 0.000000129 31 6 0.000000506 -0.000000435 0.000000175 32 1 -0.000000700 0.000000596 -0.000000262 33 1 0.000000180 0.000000510 -0.000000236 34 1 -0.000000086 -0.000000175 0.000000078 35 1 -0.000001014 -0.000000417 0.000000194 36 1 -0.000000293 0.000000083 -0.000000037 37 1 0.000000902 -0.000000124 0.000000041 38 1 0.000000938 -0.000000157 0.000000058 39 1 0.000000968 -0.000000299 0.000000119 40 1 -0.000000001 -0.000000389 0.000000171 41 1 -0.000000033 -0.000000249 0.000000117 42 1 -0.000000362 0.000000538 -0.000000237 43 1 0.000000023 0.000000589 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001014 RMS 0.000000366 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 0.000000012 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -3.77D-11 DEPred=-1.35D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.79757719D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96710 0.00000 0.00000 0.00003 0.00003 -2.96708 D80 0.17259 0.00000 0.00000 0.00003 0.00003 0.17262 D81 0.19366 0.00000 0.00000 0.00003 0.00003 0.19369 D82 -2.94983 0.00000 0.00000 0.00003 0.00003 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.865859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190893 5.320776 7.767731 2 9 0 -0.083837 7.408615 1.301439 3 9 0 3.023855 10.139019 4.855569 4 8 0 2.705902 5.902440 5.080486 5 1 0 1.752980 5.744115 5.047656 6 7 0 4.790319 6.209150 1.518915 7 7 0 4.790079 8.214280 2.570613 8 7 0 4.681788 7.206328 3.464343 9 7 0 1.891360 7.702494 8.786325 10 7 0 -0.112508 9.178032 15.967692 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670860 6.022900 2.818366 13 6 0 4.425358 7.483139 4.851303 14 6 0 2.925395 7.294825 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389162 3.191942 17 6 0 0.638659 8.094507 2.203728 18 6 0 0.638903 9.495179 2.177016 19 6 0 1.427206 10.145344 3.095515 20 6 0 2.153039 9.479388 4.039606 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215302 6.443652 12.212636 27 6 0 0.857661 6.921039 13.464303 28 6 0 0.557677 8.280369 13.629495 29 6 0 0.622515 9.153145 12.534079 30 6 0 0.980629 8.665571 11.286980 31 6 0 0.188209 8.776313 14.918945 32 1 0 4.962254 8.086588 0.483655 33 1 0 4.574545 5.079699 3.334969 34 1 0 1.295438 6.306371 3.159602 35 1 0 -0.023133 10.010638 1.482515 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578051 4.605302 10.009651 38 1 0 1.460740 5.391841 12.104716 39 1 0 0.813072 6.251925 14.317359 40 1 0 0.390530 10.204654 12.668821 41 1 0 1.034777 9.330047 10.431257 42 1 0 4.729543 8.509714 5.044914 43 1 0 5.000969 6.799657 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165640 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254442 0.000000 5 H 2.787434 4.492060 4.578996 0.966543 0.000000 6 N 6.825975 5.024282 5.449543 4.138074 4.679071 7 N 6.491392 5.100487 3.470619 3.998482 4.632648 8 N 5.317802 5.237391 3.644849 2.866386 3.636326 9 N 2.607649 7.746695 4.761308 4.199633 4.222800 10 N 9.350050 14.772631 11.586180 11.713420 11.598233 11 C 7.237118 4.943592 4.665112 4.555450 5.105849 12 C 5.580271 5.179616 4.879063 2.998792 3.682591 13 C 4.263121 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147755 2.375444 3.643785 5.060671 4.853064 19 C 6.759384 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861862 2.883500 2.397035 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524899 6.629816 4.442438 4.359707 24 C 2.562702 8.665317 6.088161 4.896624 4.846888 25 C 3.993159 9.902553 7.084264 6.353098 6.278000 26 C 4.687196 11.030555 8.429296 7.306324 7.219098 27 C 6.065417 12.208988 9.442356 8.645341 8.545565 28 C 6.766599 12.375478 9.301527 9.129895 9.028250 29 C 6.313868 11.389228 8.105424 8.394262 8.303370 30 C 5.003749 10.120477 6.907161 7.009425 6.932575 31 C 8.190931 13.688721 10.543691 10.554299 10.444380 32 H 8.269699 5.156691 5.204180 5.567089 6.051176 33 H 5.038779 5.591031 5.505777 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148660 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298032 7.699152 5.220277 5.094005 38 H 4.398593 11.097923 8.805065 7.151990 7.071888 39 H 6.757445 13.097960 10.465302 9.435294 9.331061 40 H 7.149424 11.715811 8.245339 9.025122 8.935034 41 H 4.950276 9.396636 5.974878 6.570533 6.508293 42 H 4.901816 6.196342 2.366402 3.300646 4.063062 43 H 3.913189 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217152 3.140808 2.837847 4.670263 12.080829 16 C 4.034565 3.626496 3.383941 5.632840 12.978989 17 C 4.610837 4.169322 4.327229 6.712192 13.826966 18 C 5.335291 4.362097 4.820889 6.961705 13.814773 19 C 5.412007 3.913240 4.400699 6.210337 12.999976 20 C 4.899345 3.272983 3.448521 5.075153 12.145072 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957143 6.838776 2.308628 7.765165 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277845 8.369640 2.435455 5.388487 26 C 11.277917 10.434691 9.440913 3.712323 4.831186 27 C 12.596225 11.653706 10.710020 4.854140 3.507450 28 C 12.995052 11.841304 11.022349 5.056574 2.592703 29 C 12.139668 10.840697 10.125607 4.214263 3.511493 30 C 10.768605 9.523163 8.776197 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862060 4.024866 3.517124 5.827889 13.201360 35 H 6.133673 5.251464 5.824781 7.895471 14.509362 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127142 10.485695 9.398063 4.066481 5.633199 39 H 13.402258 12.556014 11.561394 5.818865 3.484594 40 H 12.634976 11.193366 10.589017 4.856652 3.491354 41 H 10.162379 8.782765 8.145476 2.467482 5.656102 42 H 4.210577 2.492611 2.049219 4.764982 11.966587 43 H 4.011318 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643647 3.527631 2.561685 1.397339 17 C 4.321325 4.574711 4.660743 3.838275 2.404175 18 C 4.698866 5.359545 5.053451 4.369562 2.803364 19 C 4.605803 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582916 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640916 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974037 7.624601 5.689295 4.788989 5.792471 25 C 10.328735 9.050327 7.007729 6.153477 7.062423 26 C 11.441268 10.018494 8.097791 7.286554 8.287253 27 C 12.703035 11.343857 9.339602 8.545735 9.479468 28 C 12.959989 11.785370 9.625549 8.829254 9.615493 29 C 11.995016 10.981011 8.733589 7.926252 8.588412 30 C 10.654065 9.608275 7.394744 6.553241 7.256778 31 C 14.330736 13.194676 10.999234 10.223309 10.967831 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996807 34 H 4.155679 3.404449 3.747405 2.778408 2.175329 35 H 5.458412 6.302390 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415848 9.845781 8.110148 7.328401 8.435429 39 H 13.575837 12.131027 10.206405 9.435252 10.422358 40 H 12.383801 11.525613 9.208695 8.423849 8.950410 41 H 9.942352 9.061701 6.785499 5.939912 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005127 22 C 4.542740 5.742102 6.165861 5.524383 4.314036 23 C 6.509110 7.736568 8.338011 7.848762 6.698775 24 C 6.612701 7.740274 8.114295 7.460827 6.338338 25 C 7.918080 8.963341 9.218855 8.503302 7.448000 26 C 9.070645 10.160516 10.505128 9.842222 8.768892 27 C 10.293133 11.323671 11.579158 10.873467 9.851298 28 C 10.502784 11.427566 11.517016 10.733078 9.795346 29 C 9.532314 10.384465 10.362722 9.524625 8.637419 30 C 8.201820 9.107609 9.154042 8.336023 7.386561 31 C 11.862281 12.741449 12.770147 11.966741 11.077676 32 H 4.597013 4.653192 4.852109 4.853540 4.740925 33 H 3.998326 5.085270 6.027155 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368912 8.601712 9.281329 8.861157 7.728439 38 H 9.135011 10.296106 10.773673 10.186395 9.068260 39 H 11.194594 12.254207 12.567298 11.893934 10.855609 40 H 9.929282 10.678599 10.518699 9.629456 8.837183 41 H 7.500171 8.329208 8.265378 7.391335 6.490456 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726912 9.826873 9.942855 11.273784 33 H 4.648789 5.306274 6.699931 7.282971 8.733568 34 H 3.892987 4.636609 6.310913 6.641698 8.012574 35 H 6.067221 7.165137 9.292827 9.037009 10.083760 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188701 5.904560 4.627129 3.408401 41 H 4.473345 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081428 5.890111 7.081457 43 H 2.828947 3.538332 5.256485 5.446288 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422073 13.663945 13.865460 12.852377 11.528244 33 H 9.589466 10.945737 11.504642 10.809030 9.434469 34 H 9.054429 10.332295 10.679870 9.820273 8.468719 35 H 11.375087 12.405026 12.283335 11.103568 9.947075 36 H 6.241200 7.311717 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288541 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245892 9.402205 9.547361 8.565587 7.282997 43 H 7.731352 8.995326 9.398637 8.628824 7.304446 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066844 4.876004 3.505428 0.000000 35 H 13.494662 5.436338 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527120 5.885844 37 H 6.590157 10.691903 7.331808 7.063758 10.222206 38 H 4.581907 12.432672 9.311374 8.993262 11.677600 39 H 2.669250 14.558608 11.667720 11.168311 13.400015 40 H 2.672855 13.185793 11.440802 10.317011 11.195634 41 H 4.600288 10.766896 8.997373 7.879564 9.036723 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547373 6.311429 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381349 10.315745 8.934418 43 H 3.403373 6.086118 7.641312 9.793921 9.193251 41 42 43 41 H 0.000000 42 H 6.583080 0.000000 43 H 6.829293 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158972232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709309318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2115 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3183 972. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000000022 0.000000033 2 9 -0.000000469 -0.000000431 0.000000226 3 9 -0.000000674 0.000000204 -0.000000043 4 8 0.000000173 0.000000110 -0.000000062 5 1 0.000000198 -0.000000092 0.000000032 6 7 -0.000000248 0.000000575 -0.000000274 7 7 -0.000000549 0.000000528 -0.000000259 8 7 -0.000000268 0.000000527 -0.000000230 9 7 0.000000168 -0.000000005 -0.000000019 10 7 0.000000519 -0.000000494 0.000000213 11 6 -0.000000469 0.000000575 -0.000000260 12 6 -0.000000020 0.000000538 -0.000000228 13 6 -0.000000199 0.000000444 -0.000000206 14 6 -0.000000033 0.000000268 -0.000000126 15 6 -0.000000369 -0.000000116 0.000000043 16 6 -0.000000305 -0.000000136 0.000000073 17 6 -0.000000529 -0.000000277 0.000000138 18 6 -0.000000807 -0.000000242 0.000000190 19 6 -0.000000932 -0.000000224 -0.000000001 20 6 -0.000000703 0.000000035 -0.000000020 21 6 -0.000000091 0.000000081 -0.000000110 22 6 0.000000131 -0.000000001 0.000000063 23 6 0.000000660 -0.000000116 0.000000011 24 6 0.000000424 -0.000000167 0.000000077 25 6 0.000000442 -0.000000205 0.000000100 26 6 0.000000730 -0.000000226 0.000000058 27 6 0.000000737 -0.000000317 0.000000123 28 6 0.000000480 -0.000000359 0.000000170 29 6 0.000000209 -0.000000293 0.000000149 30 6 0.000000207 -0.000000268 0.000000081 31 6 0.000000492 -0.000000416 0.000000227 32 1 -0.000000701 0.000000589 -0.000000255 33 1 0.000000177 0.000000502 -0.000000220 34 1 -0.000000088 -0.000000157 0.000000081 35 1 -0.000000986 -0.000000456 0.000000242 36 1 -0.000000294 0.000000111 -0.000000034 37 1 0.000000901 -0.000000123 0.000000039 38 1 0.000000919 -0.000000154 0.000000060 39 1 0.000000954 -0.000000303 0.000000126 40 1 0.000000005 -0.000000364 0.000000178 41 1 -0.000000019 -0.000000231 0.000000103 42 1 -0.000000359 0.000000526 -0.000000237 43 1 0.000000039 0.000000583 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000986 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 9.09D-12 DEPred=-1.87D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.72903523D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88743 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00007 -0.00007 -2.96714 D80 0.17262 -0.00000 0.00000 -0.00007 -0.00007 0.17255 D81 0.19369 -0.00000 0.00000 -0.00007 -0.00007 0.19362 D82 -2.94980 -0.00000 0.00000 -0.00007 -0.00007 -2.94987 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.049807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190909 5.320774 7.767732 2 9 0 -0.083853 7.408576 1.301461 3 9 0 3.023835 10.139020 4.855564 4 8 0 2.705933 5.902438 5.080489 5 1 0 1.753014 5.744100 5.047658 6 7 0 4.790332 6.209172 1.518908 7 7 0 4.790069 8.214302 2.570605 8 7 0 4.681795 7.206350 3.464336 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112507 9.178046 15.967685 11 6 0 4.855793 7.563850 1.423995 12 6 0 4.670881 6.022921 2.818360 13 6 0 4.425368 7.483158 4.851298 14 6 0 2.925409 7.294826 5.180926 15 6 0 2.069767 8.089610 4.135561 16 6 0 1.313787 7.389141 3.191954 17 6 0 0.638642 8.094477 2.203744 18 6 0 0.638868 9.495149 2.177032 19 6 0 1.427171 10.145325 3.095524 20 6 0 2.153020 9.479378 4.039609 21 6 0 2.572280 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215216 6.443637 12.212619 27 6 0 0.857575 6.921029 13.464284 28 6 0 0.557675 8.280375 13.629490 29 6 0 0.622595 9.153163 12.534088 30 6 0 0.980708 8.665585 11.286991 31 6 0 0.188208 8.776324 14.918939 32 1 0 4.962239 8.086612 0.483646 33 1 0 4.574580 5.079719 3.334964 34 1 0 1.295449 6.306350 3.159614 35 1 0 -0.023182 10.010599 1.482538 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578062 4.605296 10.009649 38 1 0 1.460583 5.391811 12.104691 39 1 0 0.812921 6.251904 14.317329 40 1 0 0.390675 10.204686 12.668841 41 1 0 1.034918 9.330071 10.431279 42 1 0 4.729542 8.509736 5.044906 43 1 0 5.000990 6.799683 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165621 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825984 5.024294 5.449540 4.138075 4.679068 7 N 6.491400 5.100494 3.470614 3.998482 4.632645 8 N 5.317813 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746680 4.761307 4.199634 4.222802 10 N 9.350054 14.772609 11.586171 11.713423 11.598239 11 C 7.237127 4.943604 4.665108 4.555451 5.105846 12 C 5.580283 5.179625 4.879060 2.998793 3.682588 13 C 4.263133 5.739336 3.002985 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097571 2.351114 3.640562 2.777575 2.518475 17 C 6.407880 1.344088 4.111137 4.165860 3.854081 18 C 7.147739 2.375444 3.643785 5.060672 4.853059 19 C 6.759373 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669618 22 C 1.781323 6.744137 4.200557 2.863967 2.956005 23 C 1.696514 8.524873 6.629816 4.442439 4.359703 24 C 2.562703 8.665295 6.088162 4.896626 4.846888 25 C 3.993160 9.902529 7.084263 6.353100 6.278002 26 C 4.687197 11.030505 8.429307 7.306327 7.219089 27 C 6.065418 12.208941 9.442362 8.645345 8.545558 28 C 6.766602 12.375455 9.301521 9.129898 9.028255 29 C 6.313871 11.389230 8.105406 8.394264 8.303385 30 C 5.003752 10.120483 6.907144 7.009427 6.932591 31 C 8.190934 13.688698 10.543683 10.554301 10.444386 32 H 8.269706 5.156704 5.204176 5.567090 6.051172 33 H 5.038793 5.591038 5.505775 2.686180 3.366892 34 H 4.796661 2.563223 4.533533 2.417099 2.022424 35 H 8.148640 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151798 2.217522 3.379474 3.629880 37 H 2.431806 9.298003 7.699152 5.220277 5.094000 38 H 4.398594 11.097855 8.805089 7.151996 7.071869 39 H 6.757446 13.097897 10.465315 9.435298 9.331047 40 H 7.149427 11.715832 8.245310 9.025123 8.935056 41 H 4.950279 9.396667 5.974846 6.570534 6.508320 42 H 4.901828 6.196345 2.366401 3.300646 4.063061 43 H 3.913210 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877471 6.029612 0.000000 10 N 15.544106 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685479 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080819 16 C 4.034573 3.626500 3.383945 5.632829 12.978975 17 C 4.610847 4.169328 4.327233 6.712178 13.826945 18 C 5.335301 4.362103 4.820893 6.961690 13.814747 19 C 5.412012 3.913244 4.400702 6.210325 12.999953 20 C 4.899347 3.272984 3.448522 5.075146 12.145057 21 C 5.695334 4.538403 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896439 23 C 8.476241 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010184 1.343711 6.858038 25 C 10.272619 9.277849 8.369647 2.435455 5.388488 26 C 11.277938 10.434715 9.440941 3.712328 4.831186 27 C 12.596243 11.653725 10.710044 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056574 2.592704 29 C 12.139659 10.840678 10.125591 4.214257 3.511493 30 C 10.768596 9.523145 8.776181 2.830227 4.833904 31 C 14.398981 13.189934 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862068 4.024871 3.517128 5.827880 13.201351 35 H 6.133685 5.251472 5.824787 7.895452 14.509329 36 H 6.190329 4.678730 4.164561 2.552755 9.713803 37 H 9.218665 8.870247 7.696737 3.344740 7.698458 38 H 11.127179 10.485739 9.398111 4.066493 5.633198 39 H 13.402284 12.556044 11.561428 5.818870 3.484595 40 H 12.634956 11.193331 10.588987 4.856644 3.491354 41 H 10.162357 8.782728 8.145441 2.467468 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966586 43 H 4.011318 3.242777 2.081803 4.627146 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923131 3.573795 2.535532 1.567352 0.000000 16 C 3.962576 3.643653 3.527634 2.561685 1.397339 17 C 4.321335 4.574718 4.660745 3.838275 2.404175 18 C 4.698876 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252874 4.377107 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218523 5.641430 4.738769 5.883231 24 C 8.974043 7.624611 5.689305 4.788991 5.792462 25 C 10.328740 9.050336 7.007738 6.153478 7.062414 26 C 11.441289 10.018519 8.097823 7.286562 8.287240 27 C 12.703052 11.343879 9.339629 8.545741 9.479455 28 C 12.959990 11.785377 9.625553 8.829253 9.615483 29 C 11.995001 10.981002 8.733572 7.926245 8.588406 30 C 10.654051 9.608265 7.394726 6.553234 7.256773 31 C 14.330735 13.194681 10.999237 10.223307 10.967821 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155686 3.404456 3.747407 2.778408 2.175329 35 H 5.458425 6.302398 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557273 5.689066 6.847417 38 H 11.415887 9.845824 8.110203 7.328417 8.435417 39 H 13.575864 12.131058 10.206445 9.435261 10.422343 40 H 12.383774 11.525593 9.208661 8.423837 8.950406 41 H 9.942323 9.061678 6.785458 5.939898 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742090 6.165849 5.524374 4.314030 23 C 6.509093 7.736546 8.337989 7.848746 6.698765 24 C 6.612686 7.740255 8.114275 7.460812 6.338329 25 C 7.918065 8.963320 9.218832 8.503285 7.447990 26 C 9.070617 10.160476 10.505089 9.842197 8.768882 27 C 10.293106 11.323633 11.579118 10.873441 9.851285 28 C 10.502770 11.427545 11.516990 10.733057 9.795333 29 C 9.532313 10.384463 10.362713 9.524611 8.637406 30 C 8.201822 9.107609 9.154037 8.336012 7.386550 31 C 11.862267 12.741428 12.770121 11.966718 11.077662 32 H 4.597021 4.653202 4.852120 4.853546 4.740926 33 H 3.998332 5.085276 6.027160 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368894 8.601688 9.281305 8.861140 7.728429 38 H 9.134974 10.296054 10.773625 10.186368 9.068253 39 H 11.194559 12.254158 12.567249 11.893904 10.855597 40 H 9.929290 10.678610 10.518702 9.629447 8.837170 41 H 7.500187 8.329229 8.265392 7.391333 6.490446 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020969 4.729141 3.021943 2.507408 1.401804 27 C 7.218282 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469647 5.544524 4.959176 3.756523 2.422448 30 C 5.104794 4.159744 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273788 33 H 4.648790 5.306281 6.699945 7.282982 8.733579 34 H 3.892985 4.636601 6.310898 6.641685 8.012562 35 H 6.067215 7.165122 9.292799 9.036984 10.083732 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199345 4.841628 2.722698 2.742882 2.165585 39 H 8.154911 6.878248 5.066316 4.656418 3.408449 40 H 6.954307 6.188694 5.904567 4.627129 3.408401 41 H 4.473328 3.765973 4.049548 2.664149 2.147983 42 H 2.697413 3.880051 6.081442 5.890122 7.081466 43 H 2.828949 3.538343 5.256507 5.446306 6.767976 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422091 13.663960 13.865459 12.852361 11.528229 33 H 9.589492 10.945761 11.504651 10.809025 9.434463 34 H 9.054401 10.332269 10.679859 9.820277 8.468725 35 H 11.375038 12.404976 12.283303 11.103557 9.947068 36 H 6.241210 7.311723 7.303595 6.217300 4.921492 37 H 2.892098 4.220927 5.258388 5.288554 4.298183 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245930 9.402236 9.547364 8.565562 7.282971 43 H 7.731399 8.995366 9.398648 8.628806 7.304426 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066834 4.876011 3.505434 0.000000 35 H 13.494629 5.436353 6.991744 4.274674 0.000000 36 H 8.619621 6.649201 5.427860 4.527121 5.885842 37 H 6.590167 10.691910 7.331822 7.063740 10.222177 38 H 4.581906 12.432707 9.311417 8.993222 11.677538 39 H 2.669250 14.558632 11.667752 11.168276 13.399952 40 H 2.672855 13.185765 11.440787 10.317026 11.195638 41 H 4.600288 10.766868 8.997354 7.879586 9.036740 42 H 10.871583 4.586750 3.835744 4.494689 6.126291 43 H 10.777108 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589304 2.240894 0.000000 39 H 8.311510 4.674705 2.460690 0.000000 40 H 6.547350 6.311446 4.962533 4.303520 0.000000 41 H 4.118533 4.774544 4.300161 4.962436 2.487304 42 H 2.700718 7.058693 8.381414 10.315791 8.934372 43 H 3.403370 6.086140 7.641390 9.793978 9.193212 41 42 43 41 H 0.000000 42 H 6.583024 0.000000 43 H 6.829244 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159331635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709669274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000064 -0.000038 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2420 2178. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 0.000000044 -0.000000093 2 9 -0.000000502 -0.000000449 0.000000196 3 9 -0.000000739 0.000000182 -0.000000089 4 8 0.000000217 0.000000161 -0.000000039 5 1 0.000000172 -0.000000070 0.000000034 6 7 -0.000000151 0.000000530 -0.000000205 7 7 -0.000000499 0.000000580 -0.000000211 8 7 -0.000000180 0.000000547 -0.000000243 9 7 0.000000128 -0.000000112 0.000000071 10 7 0.000000522 -0.000000504 0.000000205 11 6 -0.000000589 0.000000548 -0.000000223 12 6 -0.000000145 0.000000510 -0.000000263 13 6 -0.000000136 0.000000520 -0.000000237 14 6 -0.000000200 -0.000000016 -0.000000004 15 6 -0.000000370 0.000000138 -0.000000075 16 6 -0.000000305 -0.000000201 0.000000093 17 6 -0.000000539 -0.000000268 0.000000168 18 6 -0.000000853 -0.000000384 0.000000108 19 6 -0.000000844 -0.000000080 0.000000143 20 6 -0.000000618 -0.000000052 0.000000014 21 6 -0.000000057 0.000000089 0.000000068 22 6 0.000000226 0.000000005 -0.000000087 23 6 0.000000675 -0.000000103 0.000000072 24 6 0.000000425 -0.000000030 -0.000000042 25 6 0.000000457 -0.000000186 0.000000081 26 6 0.000000712 -0.000000193 0.000000163 27 6 0.000000760 -0.000000231 0.000000104 28 6 0.000000488 -0.000000341 0.000000143 29 6 0.000000191 -0.000000403 0.000000172 30 6 0.000000156 -0.000000210 0.000000156 31 6 0.000000517 -0.000000447 0.000000125 32 1 -0.000000697 0.000000597 -0.000000261 33 1 0.000000192 0.000000498 -0.000000255 34 1 -0.000000082 -0.000000169 0.000000071 35 1 -0.000001003 -0.000000403 0.000000182 36 1 -0.000000292 0.000000057 -0.000000032 37 1 0.000000893 -0.000000147 0.000000065 38 1 0.000000956 -0.000000176 0.000000051 39 1 0.000000974 -0.000000295 0.000000112 40 1 -0.000000004 -0.000000401 0.000000165 41 1 -0.000000039 -0.000000255 0.000000112 42 1 -0.000000371 0.000000541 -0.000000229 43 1 0.000000018 0.000000581 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001003 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.05D-11 DEPred=-1.05D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.46051993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44290 0.55710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R33 2.63882 0.00000 -0.00000 0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 0.00000 -0.00000 2.64903 R37 2.65012 0.00000 -0.00000 0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 -0.00000 0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.148629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083844 7.408598 1.301449 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705916 5.902439 5.080487 5 1 0 1.752995 5.744108 5.047657 6 7 0 4.790325 6.209160 1.518912 7 7 0 4.790075 8.214290 2.570609 8 7 0 4.681791 7.206338 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112508 9.178038 15.967689 11 6 0 4.855795 7.563838 1.423999 12 6 0 4.670869 6.022909 2.818363 13 6 0 4.425363 7.483148 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389153 3.191947 17 6 0 0.638651 8.094494 2.203735 18 6 0 0.638888 9.495166 2.177023 19 6 0 1.427190 10.145336 3.095519 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215264 6.443645 12.212628 27 6 0 0.857623 6.921035 13.464294 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622550 9.153153 12.534083 30 6 0 0.980664 8.665577 11.286985 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962247 8.086599 0.483651 33 1 0 4.574561 5.079708 3.334967 34 1 0 1.295443 6.306361 3.159608 35 1 0 -0.023154 10.010620 1.482525 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460670 5.391827 12.104705 39 1 0 0.813005 6.251916 14.317346 40 1 0 0.390595 10.204668 12.668830 41 1 0 1.034839 9.330058 10.431267 42 1 0 4.729542 8.509724 5.044911 43 1 0 5.000978 6.799669 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165631 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470617 3.998482 4.632647 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772622 11.586176 11.713421 11.598236 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407889 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524888 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030533 8.429301 7.306325 7.219094 27 C 6.065417 12.208968 9.442359 8.645343 8.545562 28 C 6.766601 12.375468 9.301524 9.129896 9.028252 29 C 6.313870 11.389229 8.105416 8.394263 8.303377 30 C 5.003751 10.120480 6.907154 7.009426 6.932582 31 C 8.190932 13.688711 10.543687 10.554300 10.444383 32 H 8.269702 5.156696 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417098 2.022427 35 H 8.148651 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298019 7.699152 5.220277 5.094003 38 H 4.398593 11.097893 8.805076 7.151993 7.071880 39 H 6.757445 13.097932 10.465307 9.435296 9.331055 40 H 7.149425 11.715821 8.245326 9.025123 8.935044 41 H 4.950277 9.396650 5.974864 6.570534 6.508305 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626498 3.383943 5.632835 12.978983 17 C 4.610841 4.169324 4.327231 6.712186 13.826957 18 C 5.335295 4.362099 4.820891 6.961699 13.814762 19 C 5.412009 3.913242 4.400700 6.210332 12.999966 20 C 4.899346 3.272983 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277847 8.369643 2.435455 5.388488 26 C 11.277926 10.434701 9.440925 3.712325 4.831186 27 C 12.596233 11.653714 10.710031 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840689 10.125600 4.214260 3.511493 30 C 10.768601 9.523155 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201356 35 H 6.133678 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127158 10.485715 9.398084 4.066486 5.633199 39 H 13.402269 12.556027 11.561409 5.818867 3.484594 40 H 12.634967 11.193350 10.589004 4.856648 3.491354 41 H 10.162369 8.782748 8.145460 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883236 24 C 8.974040 7.624606 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441277 10.018505 8.097805 7.286558 8.287247 27 C 12.703042 11.343867 9.339614 8.545737 9.479462 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995009 10.981007 8.733581 7.926249 8.588409 30 C 10.654059 9.608270 7.394736 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955483 6.557266 5.689066 6.847423 38 H 11.415865 9.845800 8.110172 7.328408 8.435424 39 H 13.575849 12.131041 10.206423 9.435256 10.422351 40 H 12.383789 11.525604 9.208680 8.423844 8.950408 41 H 9.942339 9.061691 6.785481 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736558 8.338001 7.848755 6.698770 24 C 6.612694 7.740265 8.114286 7.460820 6.338334 25 C 7.918073 8.963332 9.218845 8.503295 7.447995 26 C 9.070633 10.160498 10.505111 9.842211 8.768887 27 C 10.293121 11.323654 11.579140 10.873456 9.851292 28 C 10.502778 11.427557 11.517005 10.733069 9.795341 29 C 9.532314 10.384465 10.362718 9.524619 8.637413 30 C 8.201821 9.107609 9.154040 8.336018 7.386556 31 C 11.862275 12.741440 12.770136 11.966731 11.077670 32 H 4.597016 4.653196 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368904 8.601701 9.281319 8.861150 7.728435 38 H 9.134995 10.296083 10.773652 10.186383 9.068257 39 H 11.194578 12.254185 12.567276 11.893921 10.855604 40 H 9.929286 10.678604 10.518701 9.629452 8.837177 41 H 7.500178 8.329217 8.265385 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159747 3.782087 2.477236 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310906 6.641692 8.012569 35 H 6.067219 7.165131 9.292815 9.036998 10.083748 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188698 5.904563 4.627129 3.408401 41 H 4.473337 3.765978 4.049544 2.664149 2.147983 42 H 2.697412 3.880048 6.081434 5.890116 7.081461 43 H 2.828947 3.538337 5.256495 5.446296 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422081 13.663952 13.865459 12.852370 11.528237 33 H 9.589478 10.945748 11.504646 10.809028 9.434466 34 H 9.054417 10.332283 10.679865 9.820275 8.468722 35 H 11.375066 12.405004 12.283321 11.103564 9.947072 36 H 6.241204 7.311719 7.303597 6.217307 4.921500 37 H 2.892101 4.220927 5.258383 5.288547 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245909 9.402219 9.547362 8.565576 7.282985 43 H 7.731373 8.995344 9.398642 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494647 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885843 37 H 6.590161 10.691906 7.331815 7.063750 10.222193 38 H 4.581907 12.432688 9.311393 8.993244 11.677573 39 H 2.669250 14.558619 11.667735 11.168296 13.399987 40 H 2.672855 13.185780 11.440795 10.317018 11.195636 41 H 4.600288 10.766883 8.997365 7.879574 9.036731 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240906 0.000000 39 H 8.311504 4.674708 2.460691 0.000000 40 H 6.547363 6.311437 4.962533 4.303520 0.000000 41 H 4.118549 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381378 10.315766 8.934397 43 H 3.403371 6.086128 7.641347 9.793946 9.193234 41 42 43 41 H 0.000000 42 H 6.583055 0.000000 43 H 6.829271 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159265852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709603167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3191 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 903 294. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 0.000000010 0.000000024 2 9 -0.000000494 -0.000000453 0.000000197 3 9 -0.000000690 0.000000201 -0.000000052 4 8 0.000000179 0.000000124 -0.000000055 5 1 0.000000195 -0.000000085 0.000000031 6 7 -0.000000217 0.000000572 -0.000000243 7 7 -0.000000536 0.000000556 -0.000000246 8 7 -0.000000241 0.000000531 -0.000000224 9 7 0.000000151 -0.000000044 0.000000033 10 7 0.000000519 -0.000000492 0.000000218 11 6 -0.000000505 0.000000547 -0.000000255 12 6 -0.000000058 0.000000523 -0.000000256 13 6 -0.000000185 0.000000473 -0.000000207 14 6 -0.000000086 0.000000181 -0.000000091 15 6 -0.000000349 -0.000000047 0.000000032 16 6 -0.000000295 -0.000000176 0.000000094 17 6 -0.000000541 -0.000000287 0.000000139 18 6 -0.000000833 -0.000000286 0.000000146 19 6 -0.000000892 -0.000000110 0.000000060 20 6 -0.000000670 -0.000000013 -0.000000005 21 6 -0.000000082 0.000000085 -0.000000052 22 6 0.000000163 -0.000000018 0.000000005 23 6 0.000000667 -0.000000096 0.000000017 24 6 0.000000421 -0.000000145 0.000000048 25 6 0.000000446 -0.000000199 0.000000095 26 6 0.000000729 -0.000000213 0.000000048 27 6 0.000000747 -0.000000330 0.000000108 28 6 0.000000481 -0.000000348 0.000000162 29 6 0.000000214 -0.000000306 0.000000125 30 6 0.000000204 -0.000000278 0.000000093 31 6 0.000000490 -0.000000417 0.000000224 32 1 -0.000000701 0.000000594 -0.000000255 33 1 0.000000182 0.000000503 -0.000000230 34 1 -0.000000087 -0.000000163 0.000000075 35 1 -0.000001001 -0.000000434 0.000000215 36 1 -0.000000294 0.000000093 -0.000000033 37 1 0.000000904 -0.000000105 0.000000031 38 1 0.000000923 -0.000000150 0.000000062 39 1 0.000000955 -0.000000304 0.000000131 40 1 0.000000003 -0.000000368 0.000000180 41 1 -0.000000024 -0.000000238 0.000000114 42 1 -0.000000361 0.000000529 -0.000000236 43 1 0.000000033 0.000000582 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001001 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000013 Search for a local minimum. Step number 191 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.86D-11 DEPred=-1.15D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.82490837D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00005 -0.00005 -2.96715 D80 0.17259 -0.00000 0.00000 -0.00005 -0.00005 0.17254 D81 0.19366 -0.00000 0.00000 -0.00005 -0.00005 0.19361 D82 -2.94983 -0.00000 0.00000 -0.00005 -0.00005 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.048476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320774 7.767732 2 9 0 -0.083853 7.408570 1.301463 3 9 0 3.023830 10.139020 4.855564 4 8 0 2.705937 5.902438 5.080489 5 1 0 1.753018 5.744099 5.047657 6 7 0 4.790334 6.209175 1.518908 7 7 0 4.790068 8.214305 2.570604 8 7 0 4.681796 7.206353 3.464335 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112505 9.178048 15.967685 11 6 0 4.855791 7.563853 1.423994 12 6 0 4.670884 6.022924 2.818360 13 6 0 4.425369 7.483161 4.851297 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313787 7.389138 3.191955 17 6 0 0.638640 8.094473 2.203745 18 6 0 0.638864 9.495145 2.177033 19 6 0 1.427166 10.145322 3.095524 20 6 0 2.153017 9.479377 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210274 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277029 7.306404 11.109501 26 6 0 1.215204 6.443635 12.212617 27 6 0 0.857564 6.921027 13.464282 28 6 0 0.557676 8.280376 13.629490 29 6 0 0.622607 9.153166 12.534090 30 6 0 0.980719 8.665587 11.286993 31 6 0 0.188210 8.776325 14.918939 32 1 0 4.962236 8.086614 0.483646 33 1 0 4.574586 5.079722 3.334964 34 1 0 1.295452 6.306347 3.159615 35 1 0 -0.023187 10.010593 1.482539 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578062 4.605296 10.009648 38 1 0 1.460561 5.391806 12.104687 39 1 0 0.812900 6.251901 14.317325 40 1 0 0.390696 10.204690 12.668844 41 1 0 1.034938 9.330074 10.431283 42 1 0 4.729540 8.509740 5.044906 43 1 0 5.000992 6.799688 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165618 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492052 4.578996 0.966543 0.000000 6 N 6.825985 5.024294 5.449541 4.138075 4.679066 7 N 6.491401 5.100493 3.470614 3.998482 4.632644 8 N 5.317814 5.237396 3.644846 2.866386 3.636322 9 N 2.607648 7.746679 4.761307 4.199634 4.222803 10 N 9.350054 14.772608 11.586169 11.713423 11.598241 11 C 7.237127 4.943603 4.665108 4.555451 5.105844 12 C 5.580284 5.179625 4.879060 2.998793 3.682588 13 C 4.263135 5.739336 3.002985 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536467 16 C 5.097569 2.351114 3.640562 2.777575 2.518474 17 C 6.407878 1.344088 4.111137 4.165860 3.854080 18 C 7.147737 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585187 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744136 4.200557 2.863967 2.956005 23 C 1.696514 8.524870 6.629816 4.442439 4.359703 24 C 2.562703 8.665293 6.088161 4.896626 4.846889 25 C 3.993160 9.902528 7.084262 6.353100 6.278002 26 C 4.687197 11.030500 8.429308 7.306327 7.219088 27 C 6.065418 12.208936 9.442363 8.645345 8.545558 28 C 6.766603 12.375454 9.301520 9.129898 9.028256 29 C 6.313872 11.389233 8.105403 8.394264 8.303387 30 C 5.003752 10.120486 6.907141 7.009427 6.932593 31 C 8.190935 13.688698 10.543681 10.554301 10.444387 32 H 8.269706 5.156703 5.204176 5.567090 6.051171 33 H 5.038794 5.591039 5.505775 2.686180 3.366892 34 H 4.796659 2.563223 4.533533 2.417099 2.022422 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151799 2.217522 3.379474 3.629881 37 H 2.431805 9.298000 7.699152 5.220276 5.093999 38 H 4.398594 11.097847 8.805092 7.151997 7.071867 39 H 6.757446 13.097890 10.465316 9.435298 9.331046 40 H 7.149427 11.715838 8.245306 9.025123 8.935059 41 H 4.950279 9.396674 5.974842 6.570534 6.508324 42 H 4.901830 6.196345 2.366401 3.300646 4.063061 43 H 3.913212 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029612 0.000000 10 N 15.544105 14.298454 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363521 15 C 4.217155 3.140809 2.837848 4.670256 12.080818 16 C 4.034573 3.626500 3.383945 5.632829 12.978975 17 C 4.610847 4.169328 4.327234 6.712177 13.826945 18 C 5.335301 4.362103 4.820893 6.961689 13.814746 19 C 5.412012 3.913244 4.400702 6.210324 12.999951 20 C 4.899347 3.272983 3.448522 5.075145 12.145056 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697836 5.793040 4.849861 1.338656 8.896438 23 C 8.476242 7.957152 6.838789 2.308627 7.765171 24 C 8.852591 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388488 26 C 11.277940 10.434717 9.440944 3.712329 4.831187 27 C 12.596244 11.653728 10.710046 4.854144 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139657 10.840675 10.125589 4.214256 3.511493 30 C 10.768594 9.523142 8.776179 2.830226 4.833904 31 C 14.398981 13.189933 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330943 33 H 2.149482 3.233619 2.133258 6.617848 14.083704 34 H 3.862067 4.024870 3.517128 5.827880 13.201351 35 H 6.133685 5.251472 5.824787 7.895451 14.509327 36 H 6.190329 4.678729 4.164560 2.552755 9.713802 37 H 9.218665 8.870248 7.696738 3.344740 7.698460 38 H 11.127183 10.485745 9.398117 4.066494 5.633198 39 H 13.402287 12.556048 11.561432 5.818871 3.484595 40 H 12.634953 11.193326 10.588982 4.856642 3.491355 41 H 10.162354 8.782722 8.145436 2.467466 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966585 43 H 4.011318 3.242778 2.081802 4.627147 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535532 1.567352 0.000000 16 C 3.962575 3.643653 3.527634 2.561685 1.397339 17 C 4.321334 4.574719 4.660745 3.838275 2.404175 18 C 4.698876 5.359552 5.053453 4.369562 2.803364 19 C 4.605808 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767767 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641432 4.738769 5.883230 24 C 8.974043 7.624612 5.689306 4.788991 5.792461 25 C 10.328740 9.050336 7.007739 6.153478 7.062413 26 C 11.441291 10.018521 8.097827 7.286563 8.287239 27 C 12.703054 11.343881 9.339632 8.545741 9.479454 28 C 12.959990 11.785377 9.625553 8.829253 9.615482 29 C 11.994999 10.981000 8.733569 7.926244 8.588406 30 C 10.654049 9.608263 7.394723 6.553233 7.256773 31 C 14.330734 13.194681 10.999237 10.223307 10.967820 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155685 3.404456 3.747407 2.778409 2.175329 35 H 5.458424 6.302399 6.125855 5.454144 3.887051 36 H 5.843321 5.217541 2.930563 2.194421 2.681881 37 H 9.654534 7.955491 6.557274 5.689066 6.847416 38 H 11.415891 9.845829 8.110210 7.328419 8.435415 39 H 13.575867 12.131062 10.206450 9.435262 10.422341 40 H 12.383770 11.525589 9.208656 8.423835 8.950406 41 H 9.942319 9.061674 6.785451 5.939896 6.499672 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742089 6.165848 5.524373 4.314030 23 C 6.509091 7.736543 8.337986 7.848744 6.698764 24 C 6.612685 7.740253 8.114273 7.460811 6.338328 25 C 7.918064 8.963319 9.218831 8.503284 7.447989 26 C 9.070614 10.160472 10.505085 9.842194 8.768881 27 C 10.293103 11.323629 11.579115 10.873438 9.851284 28 C 10.502769 11.427544 11.516989 10.733056 9.795332 29 C 9.532314 10.384465 10.362714 9.524611 8.637405 30 C 8.201823 9.107611 9.154038 8.336012 7.386549 31 C 11.862267 12.741427 12.770120 11.966717 11.077661 32 H 4.597020 4.653201 4.852120 4.853546 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368891 8.601685 9.281303 8.861138 7.728428 38 H 9.134969 10.296048 10.773620 10.186365 9.068252 39 H 11.194555 12.254152 12.567244 11.893900 10.855595 40 H 9.929293 10.678614 10.518705 9.629447 8.837169 41 H 7.500190 8.329234 8.265396 7.391335 6.490445 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225875 32 H 6.489013 7.726914 9.826879 9.942860 11.273787 33 H 4.648790 5.306281 6.699946 7.282983 8.733579 34 H 3.892985 4.636601 6.310896 6.641684 8.012561 35 H 6.067216 7.165121 9.292797 9.036982 10.083730 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199347 4.841629 2.722697 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656419 3.408449 40 H 6.954305 6.188694 5.904568 4.627129 3.408401 41 H 4.473325 3.765972 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081444 5.890123 7.081467 43 H 2.828948 3.538344 5.256510 5.446307 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422093 13.663961 13.865458 12.852359 11.528227 33 H 9.589495 10.945763 11.504652 10.809024 9.434462 34 H 9.054398 10.332266 10.679859 9.820279 8.468727 35 H 11.375033 12.404971 12.283301 11.103559 9.947070 36 H 6.241211 7.311723 7.303594 6.217298 4.921490 37 H 2.892097 4.220927 5.258390 5.288556 4.298185 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245934 9.402239 9.547364 8.565558 7.282967 43 H 7.731405 8.995370 9.398649 8.628803 7.304423 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066834 4.876010 3.505435 0.000000 35 H 13.494628 5.436352 6.991744 4.274674 0.000000 36 H 8.619620 6.649200 5.427860 4.527122 5.885843 37 H 6.590168 10.691910 7.331823 7.063738 10.222174 38 H 4.581906 12.432711 9.311422 8.993217 11.677531 39 H 2.669250 14.558635 11.667756 11.168272 13.399946 40 H 2.672855 13.185761 11.440784 10.317030 11.195643 41 H 4.600288 10.766863 8.997351 7.879590 9.036745 42 H 10.871582 4.586750 3.835744 4.494688 6.126291 43 H 10.777108 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589307 2.240891 0.000000 39 H 8.311511 4.674704 2.460690 0.000000 40 H 6.547347 6.311448 4.962533 4.303520 0.000000 41 H 4.118529 4.774546 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381423 10.315797 8.934364 43 H 3.403369 6.086142 7.641400 9.793984 9.193206 41 42 43 41 H 0.000000 42 H 6.583016 0.000000 43 H 6.829236 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159825205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710162870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000044 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2346. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2346. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2999 2883. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 0.000000028 -0.000000073 2 9 -0.000000491 -0.000000438 0.000000209 3 9 -0.000000739 0.000000177 -0.000000096 4 8 0.000000210 0.000000139 -0.000000043 5 1 0.000000181 -0.000000069 0.000000034 6 7 -0.000000174 0.000000533 -0.000000213 7 7 -0.000000508 0.000000574 -0.000000223 8 7 -0.000000199 0.000000536 -0.000000239 9 7 0.000000131 -0.000000101 0.000000064 10 7 0.000000520 -0.000000503 0.000000207 11 6 -0.000000564 0.000000560 -0.000000232 12 6 -0.000000119 0.000000514 -0.000000258 13 6 -0.000000138 0.000000504 -0.000000233 14 6 -0.000000180 0.000000032 -0.000000022 15 6 -0.000000376 0.000000108 -0.000000061 16 6 -0.000000312 -0.000000175 0.000000078 17 6 -0.000000535 -0.000000282 0.000000165 18 6 -0.000000845 -0.000000372 0.000000123 19 6 -0.000000850 -0.000000101 0.000000126 20 6 -0.000000626 -0.000000033 0.000000020 21 6 -0.000000063 0.000000088 0.000000042 22 6 0.000000213 0.000000010 -0.000000076 23 6 0.000000670 -0.000000095 0.000000064 24 6 0.000000428 -0.000000056 -0.000000015 25 6 0.000000455 -0.000000191 0.000000076 26 6 0.000000715 -0.000000195 0.000000157 27 6 0.000000759 -0.000000241 0.000000107 28 6 0.000000489 -0.000000350 0.000000138 29 6 0.000000192 -0.000000389 0.000000167 30 6 0.000000159 -0.000000215 0.000000153 31 6 0.000000515 -0.000000442 0.000000140 32 1 -0.000000697 0.000000596 -0.000000261 33 1 0.000000188 0.000000500 -0.000000249 34 1 -0.000000082 -0.000000168 0.000000072 35 1 -0.000001001 -0.000000408 0.000000190 36 1 -0.000000291 0.000000067 -0.000000034 37 1 0.000000893 -0.000000148 0.000000063 38 1 0.000000953 -0.000000173 0.000000054 39 1 0.000000973 -0.000000294 0.000000112 40 1 -0.000000003 -0.000000398 0.000000167 41 1 -0.000000038 -0.000000250 0.000000110 42 1 -0.000000367 0.000000540 -0.000000228 43 1 0.000000020 0.000000581 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001001 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000024 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.36D-12 DEPred=-5.05D-12 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.08644546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00001 -0.00001 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00001 -0.00001 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00001 0.00001 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00008 0.00008 -2.96708 D80 0.17254 0.00000 0.00000 0.00008 0.00008 0.17262 D81 0.19361 0.00000 0.00000 0.00008 0.00008 0.19369 D82 -2.94988 0.00000 0.00000 0.00008 0.00008 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.347851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320776 7.767731 2 9 0 -0.083836 7.408614 1.301438 3 9 0 3.023853 10.139019 4.855569 4 8 0 2.705902 5.902440 5.080486 5 1 0 1.752980 5.744115 5.047656 6 7 0 4.790318 6.209151 1.518915 7 7 0 4.790079 8.214280 2.570613 8 7 0 4.681789 7.206329 3.464343 9 7 0 1.891360 7.702494 8.786326 10 7 0 -0.112507 9.178031 15.967693 11 6 0 4.855796 7.563828 1.424003 12 6 0 4.670860 6.022900 2.818367 13 6 0 4.425358 7.483140 4.851304 14 6 0 2.925395 7.294826 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313789 7.389162 3.191942 17 6 0 0.638660 8.094506 2.203727 18 6 0 0.638904 9.495178 2.177014 19 6 0 1.427206 10.145344 3.095514 20 6 0 2.153039 9.479388 4.039605 21 6 0 2.572269 7.821419 6.510674 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215301 6.443652 12.212636 27 6 0 0.857661 6.921039 13.464303 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622516 9.153145 12.534079 30 6 0 0.980630 8.665571 11.286981 31 6 0 0.188210 8.776313 14.918946 32 1 0 4.962252 8.086588 0.483655 33 1 0 4.574546 5.079699 3.334970 34 1 0 1.295439 6.306370 3.159602 35 1 0 -0.023132 10.010637 1.482512 36 1 0 2.585214 8.898028 6.640208 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460739 5.391840 12.104716 39 1 0 0.813072 6.251925 14.317359 40 1 0 0.390532 10.204655 12.668822 41 1 0 1.034778 9.330048 10.431258 42 1 0 4.729542 8.509714 5.044914 43 1 0 5.000968 6.799658 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165640 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578995 0.966543 0.000000 6 N 6.825974 5.024280 5.449544 4.138073 4.679070 7 N 6.491392 5.100485 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761307 4.199633 4.222801 10 N 9.350050 14.772634 11.586179 11.713420 11.598234 11 C 7.237118 4.943589 4.665112 4.555450 5.105848 12 C 5.580271 5.179614 4.879063 2.998792 3.682591 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518480 17 C 6.407897 1.344088 4.111137 4.165860 3.854086 18 C 7.147755 2.375444 3.643785 5.060671 4.853063 19 C 6.759384 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629816 4.442438 4.359707 24 C 2.562702 8.665318 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084264 6.353098 6.278000 26 C 4.687196 11.030556 8.429296 7.306324 7.219099 27 C 6.065417 12.208990 9.442356 8.645341 8.545565 28 C 6.766599 12.375480 9.301526 9.129895 9.028250 29 C 6.313868 11.389230 8.105423 8.394262 8.303371 30 C 5.003749 10.120480 6.907161 7.009425 6.932576 31 C 8.190931 13.688723 10.543690 10.554298 10.444381 32 H 8.269698 5.156687 5.204180 5.567088 6.051175 33 H 5.038779 5.591030 5.505778 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148660 2.609021 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298032 7.699152 5.220276 5.094005 38 H 4.398593 11.097924 8.805065 7.151990 7.071888 39 H 6.757445 13.097961 10.465302 9.435294 9.331061 40 H 7.149424 11.715814 8.245339 9.025122 8.935035 41 H 4.950276 9.396639 5.974877 6.570533 6.508294 42 H 4.901816 6.196341 2.366403 3.300646 4.063062 43 H 3.913190 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453433 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034563 3.626494 3.383941 5.632841 12.978991 17 C 4.610835 4.169320 4.327228 6.712193 13.826968 18 C 5.335290 4.362095 4.820888 6.961707 13.814775 19 C 5.412006 3.913239 4.400699 6.210338 12.999977 20 C 4.899345 3.272983 3.448522 5.075153 12.145072 21 C 5.695332 4.538402 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388487 26 C 11.277917 10.434690 9.440913 3.712323 4.831186 27 C 12.596224 11.653706 10.710020 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592703 29 C 12.139667 10.840697 10.125606 4.214263 3.511493 30 C 10.768604 9.523163 8.776196 2.830234 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862057 4.024865 3.517123 5.827890 13.201362 35 H 6.133671 5.251462 5.824781 7.895473 14.509365 36 H 6.190330 4.678733 4.164563 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127142 10.485695 9.398063 4.066481 5.633199 39 H 13.402257 12.556013 11.561393 5.818865 3.484594 40 H 12.634975 11.193365 10.589016 4.856652 3.491354 41 H 10.162378 8.782764 8.145475 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966586 43 H 4.011318 3.242777 2.081802 4.627136 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923126 3.573792 2.535531 1.567352 0.000000 16 C 3.962566 3.643646 3.527631 2.561685 1.397339 17 C 4.321322 4.574710 4.660742 3.838275 2.404175 18 C 4.698864 5.359544 5.053450 4.369562 2.803364 19 C 4.605801 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581672 4.612145 2.510355 1.473170 2.442463 22 C 6.767763 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974036 7.624601 5.689294 4.788989 5.792471 25 C 10.328734 9.050327 7.007729 6.153477 7.062424 26 C 11.441267 10.018493 8.097791 7.286554 8.287253 27 C 12.703034 11.343857 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995015 10.981010 8.733588 7.926252 8.588413 30 C 10.654064 9.608274 7.394744 6.553241 7.256779 31 C 14.330735 13.194675 10.999234 10.223308 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155676 3.404447 3.747404 2.778408 2.175329 35 H 5.458409 6.302389 6.125852 5.454145 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681882 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415848 9.845781 8.110148 7.328401 8.435429 39 H 13.575837 12.131027 10.206405 9.435252 10.422358 40 H 12.383800 11.525612 9.208695 8.423849 8.950411 41 H 9.942351 9.061701 6.785498 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509110 7.736568 8.338011 7.848762 6.698775 24 C 6.612701 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218856 8.503303 7.448000 26 C 9.070646 10.160517 10.505130 9.842223 8.768892 27 C 10.293133 11.323672 11.579159 10.873468 9.851298 28 C 10.502785 11.427567 11.517017 10.733079 9.795347 29 C 9.532315 10.384467 10.362724 9.524626 8.637420 30 C 8.201822 9.107610 9.154044 8.336024 7.386562 31 C 11.862283 12.741451 12.770149 11.966742 11.077676 32 H 4.597011 4.653188 4.852106 4.853538 4.740923 33 H 3.998326 5.085270 6.027155 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699609 37 H 7.368912 8.601712 9.281329 8.861157 7.728439 38 H 9.135012 10.296106 10.773674 10.186395 9.068260 39 H 11.194594 12.254208 12.567299 11.893935 10.855609 40 H 9.929283 10.678601 10.518701 9.629457 8.837184 41 H 7.500172 8.329210 8.265381 7.391336 6.490457 42 H 4.044319 4.998006 5.092084 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699931 7.282971 8.733568 34 H 3.892988 4.636610 6.310914 6.641698 8.012575 35 H 6.067222 7.165138 9.292827 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188701 5.904560 4.627130 3.408401 41 H 4.473345 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890111 7.081457 43 H 2.828946 3.538332 5.256485 5.446288 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852376 11.528243 33 H 9.589466 10.945737 11.504642 10.809030 9.434468 34 H 9.054430 10.332296 10.679871 9.820274 8.468721 35 H 11.375089 12.405027 12.283337 11.103571 9.947077 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288541 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245892 9.402205 9.547361 8.565586 7.282996 43 H 7.731352 8.995326 9.398637 8.628823 7.304445 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066845 4.876001 3.505427 0.000000 35 H 13.494664 5.436334 6.991736 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885846 37 H 6.590157 10.691903 7.331808 7.063758 10.222207 38 H 4.581907 12.432672 9.311374 8.993262 11.677601 39 H 2.669250 14.558608 11.667720 11.168312 13.400017 40 H 2.672855 13.185792 11.440801 10.317013 11.195637 41 H 4.600288 10.766895 8.997373 7.879565 9.036726 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777099 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547373 6.311429 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700721 7.058679 8.381350 10.315745 8.934417 43 H 3.403372 6.086119 7.641312 9.793921 9.193250 41 42 43 41 H 0.000000 42 H 6.583079 0.000000 43 H 6.829292 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159406380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709743410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000073 0.000043 -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 1717. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000000040 0.000000057 2 9 -0.000000470 -0.000000441 0.000000214 3 9 -0.000000731 0.000000146 -0.000000088 4 8 0.000000102 0.000000044 -0.000000081 5 1 0.000000273 -0.000000066 0.000000032 6 7 -0.000000295 0.000000559 -0.000000289 7 7 -0.000000565 0.000000542 -0.000000274 8 7 -0.000000313 0.000000489 -0.000000235 9 7 0.000000169 -0.000000084 0.000000018 10 7 0.000000509 -0.000000479 0.000000243 11 6 -0.000000413 0.000000602 -0.000000279 12 6 0.000000029 0.000000534 -0.000000207 13 6 -0.000000179 0.000000424 -0.000000176 14 6 -0.000000031 0.000000291 -0.000000104 15 6 -0.000000318 -0.000000110 0.000000126 16 6 -0.000000324 -0.000000140 0.000000037 17 6 -0.000000575 -0.000000393 0.000000099 18 6 -0.000000830 -0.000000237 0.000000148 19 6 -0.000000852 -0.000000110 0.000000088 20 6 -0.000000632 0.000000091 0.000000035 21 6 -0.000000130 0.000000083 -0.000000099 22 6 0.000000119 0.000000043 0.000000047 23 6 0.000000645 -0.000000022 0.000000003 24 6 0.000000419 -0.000000160 0.000000137 25 6 0.000000449 -0.000000197 0.000000042 26 6 0.000000753 -0.000000218 -0.000000017 27 6 0.000000738 -0.000000350 0.000000142 28 6 0.000000487 -0.000000354 0.000000123 29 6 0.000000216 -0.000000269 0.000000098 30 6 0.000000211 -0.000000323 0.000000090 31 6 0.000000486 -0.000000412 0.000000259 32 1 -0.000000704 0.000000592 -0.000000263 33 1 0.000000167 0.000000524 -0.000000212 34 1 -0.000000089 -0.000000177 0.000000087 35 1 -0.000001022 -0.000000438 0.000000215 36 1 -0.000000294 0.000000107 -0.000000046 37 1 0.000000908 -0.000000113 0.000000021 38 1 0.000000914 -0.000000144 0.000000069 39 1 0.000000957 -0.000000305 0.000000133 40 1 0.000000002 -0.000000373 0.000000182 41 1 -0.000000023 -0.000000239 0.000000122 42 1 -0.000000354 0.000000527 -0.000000247 43 1 0.000000030 0.000000597 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001022 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 193 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.41D-11 DEPred=-1.35D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.92401900D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25220 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 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3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 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-3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00005 -0.00005 -2.96713 D80 0.17262 -0.00000 0.00000 -0.00005 -0.00005 0.17257 D81 0.19369 -0.00000 0.00000 -0.00006 -0.00006 0.19363 D82 -2.94980 -0.00000 0.00000 -0.00006 -0.00006 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.693639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083849 7.408584 1.301455 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705926 5.902438 5.080488 5 1 0 1.753006 5.744104 5.047657 6 7 0 4.790330 6.209167 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681794 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178042 15.967687 11 6 0 4.855794 7.563845 1.423997 12 6 0 4.670876 6.022916 2.818362 13 6 0 4.425366 7.483154 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313787 7.389146 3.191951 17 6 0 0.638646 8.094483 2.203740 18 6 0 0.638876 9.495155 2.177028 19 6 0 1.427178 10.145329 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215234 6.443640 12.212622 27 6 0 0.857594 6.921031 13.464288 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622578 9.153159 12.534087 30 6 0 0.980692 8.665582 11.286989 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962243 8.086606 0.483649 33 1 0 4.574573 5.079715 3.334966 34 1 0 1.295447 6.306354 3.159611 35 1 0 -0.023171 10.010607 1.482532 36 1 0 2.585217 8.898027 6.640207 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460616 5.391817 12.104696 39 1 0 0.812953 6.251908 14.317335 40 1 0 0.390645 10.204679 12.668837 41 1 0 1.034888 9.330066 10.431275 42 1 0 4.729541 8.509732 5.044908 43 1 0 5.000985 6.799679 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825982 5.024292 5.449541 4.138075 4.679068 7 N 6.491398 5.100492 3.470615 3.998482 4.632645 8 N 5.317810 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222802 10 N 9.350053 14.772615 11.586173 11.713422 11.598238 11 C 7.237124 4.943601 4.665110 4.555451 5.105846 12 C 5.580280 5.179623 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863967 2.956004 23 C 1.696514 8.524879 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088161 4.896626 4.846888 25 C 3.993159 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030517 8.429304 7.306326 7.219091 27 C 6.065418 12.208952 9.442361 8.645343 8.545560 28 C 6.766601 12.375462 9.301522 9.129897 9.028254 29 C 6.313870 11.389231 8.105410 8.394263 8.303382 30 C 5.003751 10.120483 6.907148 7.009426 6.932588 31 C 8.190933 13.688705 10.543684 10.554301 10.444385 32 H 8.269704 5.156701 5.204178 5.567090 6.051173 33 H 5.038789 5.591037 5.505775 2.686180 3.366892 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298010 7.699152 5.220276 5.094001 38 H 4.398593 11.097870 8.805083 7.151994 7.071873 39 H 6.757445 13.097911 10.465312 9.435297 9.331050 40 H 7.149426 11.715830 8.245316 9.025123 8.935052 41 H 4.950278 9.396662 5.974853 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913205 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125964 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632832 12.978979 17 C 4.610845 4.169327 4.327232 6.712182 13.826951 18 C 5.335299 4.362102 4.820892 6.961694 13.814754 19 C 5.412011 3.913243 4.400701 6.210328 12.999959 20 C 4.899347 3.272984 3.448522 5.075148 12.145061 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838785 2.308627 7.765169 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434709 9.440934 3.712327 4.831187 27 C 12.596238 11.653721 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840682 10.125594 4.214258 3.511493 30 C 10.768598 9.523149 8.776184 2.830228 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862066 4.024869 3.517127 5.827883 13.201354 35 H 6.133683 5.251470 5.824786 7.895457 14.509338 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127170 10.485729 9.398100 4.066490 5.633198 39 H 13.402278 12.556037 11.561420 5.818869 3.484595 40 H 12.634960 11.193339 10.588993 4.856645 3.491354 41 H 10.162362 8.782736 8.145448 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081803 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321333 4.574717 4.660745 3.838275 2.404175 18 C 4.698874 5.359551 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510356 1.473170 2.442461 22 C 6.767767 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883233 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062416 26 C 11.441284 10.018513 8.097815 7.286560 8.287243 27 C 12.703048 11.343874 9.339623 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995004 10.981004 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394729 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458422 6.302397 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847419 38 H 11.415878 9.845814 8.110191 7.328413 8.435419 39 H 13.575858 12.131051 10.206436 9.435259 10.422346 40 H 12.383780 11.525597 9.208668 8.423840 8.950407 41 H 9.942330 9.061682 6.785466 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509097 7.736551 8.337994 7.848750 6.698767 24 C 6.612690 7.740259 8.114280 7.460816 6.338331 25 C 7.918069 8.963325 9.218838 8.503289 7.447992 26 C 9.070623 10.160485 10.505099 9.842203 8.768884 27 C 10.293112 11.323642 11.579128 10.873447 9.851288 28 C 10.502774 11.427551 11.516997 10.733063 9.795337 29 C 9.532314 10.384465 10.362717 9.524615 8.637410 30 C 8.201822 9.107611 9.154039 8.336016 7.386553 31 C 11.862271 12.741434 12.770129 11.966724 11.077666 32 H 4.597019 4.653200 4.852118 4.853545 4.740926 33 H 3.998331 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368898 8.601693 9.281311 8.861144 7.728432 38 H 9.134982 10.296065 10.773636 10.186374 9.068255 39 H 11.194567 12.254169 12.567260 11.893911 10.855600 40 H 9.929290 10.678609 10.518703 9.629450 8.837173 41 H 7.500184 8.329226 8.265390 7.391335 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892985 4.636603 6.310901 6.641688 8.012565 35 H 6.067217 7.165126 9.292806 9.036990 10.083739 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722699 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697413 3.880050 6.081439 5.890119 7.081464 43 H 2.828948 3.538340 5.256502 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663957 13.865459 12.852365 11.528232 33 H 9.589485 10.945754 11.504649 10.809025 9.434463 34 H 9.054407 10.332275 10.679862 9.820277 8.468725 35 H 11.375049 12.404988 12.283311 11.103562 9.947071 36 H 6.241208 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245921 9.402229 9.547363 8.565567 7.282976 43 H 7.731388 8.995356 9.398645 8.628809 7.304429 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876009 3.505433 0.000000 35 H 13.494638 5.436350 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885842 37 H 6.590164 10.691908 7.331818 7.063744 10.222184 38 H 4.581906 12.432699 9.311407 8.993230 11.677552 39 H 2.669250 14.558627 11.667744 11.168284 13.399967 40 H 2.672855 13.185771 11.440789 10.317024 11.195640 41 H 4.600288 10.766874 8.997358 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240898 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700719 7.058689 8.381400 10.315781 8.934381 43 H 3.403370 6.086134 7.641372 9.793964 9.193219 41 42 43 41 H 0.000000 42 H 6.583036 0.000000 43 H 6.829254 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159294696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709632209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000050 -0.000030 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2848 2044. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 0.000000011 -0.000000030 2 9 -0.000000488 -0.000000435 0.000000215 3 9 -0.000000701 0.000000211 -0.000000060 4 8 0.000000246 0.000000169 -0.000000037 5 1 0.000000141 -0.000000088 0.000000031 6 7 -0.000000171 0.000000555 -0.000000221 7 7 -0.000000503 0.000000569 -0.000000232 8 7 -0.000000198 0.000000545 -0.000000215 9 7 0.000000129 -0.000000070 0.000000063 10 7 0.000000525 -0.000000509 0.000000192 11 6 -0.000000570 0.000000541 -0.000000234 12 6 -0.000000119 0.000000519 -0.000000275 13 6 -0.000000169 0.000000492 -0.000000241 14 6 -0.000000138 0.000000060 -0.000000072 15 6 -0.000000383 0.000000045 -0.000000056 16 6 -0.000000300 -0.000000178 0.000000098 17 6 -0.000000529 -0.000000219 0.000000160 18 6 -0.000000827 -0.000000347 0.000000157 19 6 -0.000000919 -0.000000154 0.000000040 20 6 -0.000000659 -0.000000039 -0.000000004 21 6 -0.000000053 0.000000086 0.000000003 22 6 0.000000196 -0.000000015 -0.000000017 23 6 0.000000672 -0.000000119 0.000000050 24 6 0.000000431 -0.000000085 -0.000000033 25 6 0.000000452 -0.000000202 0.000000105 26 6 0.000000722 -0.000000190 0.000000108 27 6 0.000000778 -0.000000327 0.000000089 28 6 0.000000490 -0.000000361 0.000000140 29 6 0.000000193 -0.000000330 0.000000114 30 6 0.000000179 -0.000000251 0.000000110 31 6 0.000000482 -0.000000396 0.000000255 32 1 -0.000000697 0.000000594 -0.000000254 33 1 0.000000189 0.000000488 -0.000000241 34 1 -0.000000083 -0.000000163 0.000000071 35 1 -0.000000978 -0.000000428 0.000000214 36 1 -0.000000294 0.000000093 -0.000000030 37 1 0.000000899 -0.000000126 0.000000044 38 1 0.000000944 -0.000000159 0.000000064 39 1 0.000000966 -0.000000297 0.000000136 40 1 -0.000000010 -0.000000369 0.000000181 41 1 -0.000000038 -0.000000242 0.000000111 42 1 -0.000000367 0.000000545 -0.000000225 43 1 0.000000030 0.000000575 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000019 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.00D-11 DEPred=-6.69D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.56755603D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00006 0.00006 -2.96707 D80 0.17257 0.00000 0.00000 0.00006 0.00006 0.17263 D81 0.19363 0.00000 0.00000 0.00006 0.00006 0.19370 D82 -2.94986 0.00000 0.00000 0.00006 0.00006 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.022975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320777 7.767731 2 9 0 -0.083835 7.408618 1.301436 3 9 0 3.023855 10.139019 4.855569 4 8 0 2.705900 5.902440 5.080485 5 1 0 1.752978 5.744116 5.047656 6 7 0 4.790318 6.209148 1.518915 7 7 0 4.790080 8.214278 2.570614 8 7 0 4.681788 7.206327 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112507 9.178030 15.967694 11 6 0 4.855797 7.563825 1.424003 12 6 0 4.670858 6.022898 2.818367 13 6 0 4.425358 7.483138 4.851304 14 6 0 2.925394 7.294825 5.180925 15 6 0 2.069769 8.089622 4.135555 16 6 0 1.313788 7.389164 3.191941 17 6 0 0.638661 8.094509 2.203726 18 6 0 0.638906 9.495181 2.177014 19 6 0 1.427209 10.145346 3.095513 20 6 0 2.153041 9.479389 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754865 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215309 6.443653 12.212637 27 6 0 0.857669 6.921040 13.464304 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622509 9.153144 12.534078 30 6 0 0.980623 8.665570 11.286980 31 6 0 0.188209 8.776312 14.918947 32 1 0 4.962255 8.086586 0.483656 33 1 0 4.574543 5.079698 3.334970 34 1 0 1.295437 6.306372 3.159601 35 1 0 -0.023128 10.010640 1.482512 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460753 5.391843 12.104719 39 1 0 0.813085 6.251927 14.317362 40 1 0 0.390519 10.204652 12.668820 41 1 0 1.034765 9.330045 10.431255 42 1 0 4.729543 8.509712 5.044915 43 1 0 5.000967 6.799656 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165642 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578996 0.966543 0.000000 6 N 6.825974 5.024280 5.449544 4.138073 4.679070 7 N 6.491391 5.100485 3.470620 3.998482 4.632648 8 N 5.317801 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761308 4.199633 4.222800 10 N 9.350050 14.772635 11.586181 11.713420 11.598234 11 C 7.237118 4.943590 4.665113 4.555450 5.105849 12 C 5.580270 5.179614 4.879064 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407898 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604392 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524902 6.629816 4.442438 4.359707 24 C 2.562702 8.665320 6.088161 4.896624 4.846888 25 C 3.993159 9.902556 7.084264 6.353098 6.278000 26 C 4.687196 11.030559 8.429296 7.306323 7.219099 27 C 6.065416 12.208994 9.442355 8.645341 8.545566 28 C 6.766599 12.375482 9.301527 9.129895 9.028250 29 C 6.313868 11.389229 8.105425 8.394262 8.303369 30 C 5.003749 10.120478 6.907163 7.009425 6.932574 31 C 8.190931 13.688725 10.543691 10.554299 10.444381 32 H 8.269698 5.156688 5.204181 5.567089 6.051176 33 H 5.038778 5.591030 5.505778 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148661 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298034 7.699152 5.220277 5.094005 38 H 4.398593 11.097930 8.805063 7.151989 7.071890 39 H 6.757445 13.097967 10.465301 9.435294 9.331062 40 H 7.149423 11.715811 8.245342 9.025122 8.935033 41 H 4.950276 9.396635 5.974880 6.570533 6.508292 42 H 4.901815 6.196341 2.366403 3.300646 4.063062 43 H 3.913188 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600312 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125964 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080831 16 C 4.034564 3.626495 3.383941 5.632842 12.978992 17 C 4.610836 4.169321 4.327228 6.712194 13.826969 18 C 5.335290 4.362096 4.820888 6.961707 13.814777 19 C 5.412006 3.913240 4.400699 6.210339 12.999979 20 C 4.899345 3.272983 3.448522 5.075154 12.145074 21 C 5.695332 4.538403 3.756133 2.378313 9.923893 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308628 7.765165 24 C 8.852583 7.979640 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388488 26 C 11.277915 10.434688 9.440911 3.712322 4.831186 27 C 12.596223 11.653704 10.710018 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056575 2.592704 29 C 12.139668 10.840699 10.125608 4.214263 3.511493 30 C 10.768605 9.523165 8.776198 2.830235 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517123 5.827891 13.201363 35 H 6.133672 5.251463 5.824781 7.895473 14.509367 36 H 6.190330 4.678733 4.164564 2.552755 9.713810 37 H 9.218654 8.870238 7.696725 3.344740 7.698447 38 H 11.127139 10.485691 9.398058 4.066480 5.633199 39 H 13.402255 12.556011 11.561391 5.818865 3.484594 40 H 12.634977 11.193369 10.589019 4.856653 3.491354 41 H 10.162380 8.782768 8.145478 2.467483 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806889 7.218510 5.641416 4.738768 5.883242 24 C 8.974036 7.624600 5.689294 4.788989 5.792472 25 C 10.328734 9.050326 7.007728 6.153477 7.062424 26 C 11.441266 10.018491 8.097788 7.286554 8.287254 27 C 12.703033 11.343855 9.339600 8.545734 9.479470 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995017 10.981011 8.733590 7.926253 8.588413 30 C 10.654066 9.608275 7.394746 6.553242 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967833 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155677 3.404447 3.747404 2.778408 2.175329 35 H 5.458410 6.302389 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654524 7.955477 6.557259 5.689066 6.847429 38 H 11.415845 9.845777 8.110143 7.328399 8.435430 39 H 13.575835 12.131024 10.206402 9.435251 10.422360 40 H 12.383803 11.525615 9.208698 8.423850 8.950411 41 H 9.942354 9.061703 6.785502 5.939913 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542741 5.742103 6.165863 5.524384 4.314036 23 C 6.509112 7.736570 8.338013 7.848764 6.698775 24 C 6.612702 7.740276 8.114297 7.460829 6.338339 25 C 7.918082 8.963343 9.218858 8.503304 7.448001 26 C 9.070648 10.160520 10.505132 9.842224 8.768893 27 C 10.293135 11.323675 11.579162 10.873470 9.851299 28 C 10.502786 11.427569 11.517019 10.733081 9.795348 29 C 9.532315 10.384467 10.362724 9.524627 8.637421 30 C 8.201821 9.107610 9.154043 8.336024 7.386562 31 C 11.862284 12.741452 12.770151 11.966743 11.077678 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368914 8.601714 9.281331 8.861159 7.728440 38 H 9.135015 10.296111 10.773678 10.186397 9.068260 39 H 11.194597 12.254212 12.567303 11.893938 10.855610 40 H 9.929282 10.678599 10.518700 9.629457 8.837185 41 H 7.500170 8.329207 8.265378 7.391335 6.490457 42 H 4.044319 4.998006 5.092083 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507406 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265363 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104804 4.159749 3.782084 2.477236 1.402384 31 C 8.791736 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648788 5.306274 6.699929 7.282970 8.733567 34 H 3.892988 4.636610 6.310915 6.641699 8.012576 35 H 6.067222 7.165139 9.292829 9.037012 10.083764 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931936 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154902 6.878242 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904559 4.627130 3.408401 41 H 4.473347 3.765983 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081427 5.890110 7.081456 43 H 2.828946 3.538331 5.256483 5.446286 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422071 13.663944 13.865460 12.852378 11.528245 33 H 9.589463 10.945735 11.504641 10.809030 9.434469 34 H 9.054432 10.332298 10.679872 9.820273 8.468720 35 H 11.375092 12.405031 12.283339 11.103570 9.947076 36 H 6.241199 7.311716 7.303599 6.217315 4.921508 37 H 2.892103 4.220926 5.258379 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245889 9.402202 9.547361 8.565588 7.282999 43 H 7.731348 8.995322 9.398636 8.628825 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066846 4.876002 3.505427 0.000000 35 H 13.494666 5.436336 6.991736 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527121 5.885845 37 H 6.590156 10.691902 7.331807 7.063759 10.222209 38 H 4.581907 12.432669 9.311370 8.993266 11.677606 39 H 2.669250 14.558606 11.667717 11.168315 13.400021 40 H 2.672855 13.185795 11.440803 10.317011 11.195635 41 H 4.600288 10.766899 8.997375 7.879563 9.036723 42 H 10.871582 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240918 0.000000 39 H 8.311498 4.674710 2.460693 0.000000 40 H 6.547375 6.311428 4.962533 4.303520 0.000000 41 H 4.118564 4.774527 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381344 10.315741 8.934421 43 H 3.403373 6.086117 7.641305 9.793916 9.193253 41 42 43 41 H 0.000000 42 H 6.583084 0.000000 43 H 6.829297 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158734266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709071287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000056 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000000013 0.000000016 2 9 -0.000000481 -0.000000450 0.000000203 3 9 -0.000000731 0.000000146 -0.000000089 4 8 0.000000094 0.000000064 -0.000000076 5 1 0.000000270 -0.000000072 0.000000032 6 7 -0.000000279 0.000000557 -0.000000282 7 7 -0.000000561 0.000000532 -0.000000259 8 7 -0.000000293 0.000000502 -0.000000253 9 7 0.000000180 -0.000000052 -0.000000034 10 7 0.000000510 -0.000000481 0.000000242 11 6 -0.000000431 0.000000602 -0.000000268 12 6 0.000000008 0.000000533 -0.000000195 13 6 -0.000000176 0.000000442 -0.000000177 14 6 -0.000000049 0.000000278 -0.000000076 15 6 -0.000000342 -0.000000072 0.000000081 16 6 -0.000000306 -0.000000137 0.000000064 17 6 -0.000000555 -0.000000375 0.000000127 18 6 -0.000000826 -0.000000240 0.000000146 19 6 -0.000000842 -0.000000138 0.000000106 20 6 -0.000000648 0.000000057 0.000000024 21 6 -0.000000124 0.000000085 -0.000000082 22 6 0.000000138 0.000000048 0.000000009 23 6 0.000000656 -0.000000067 0.000000004 24 6 0.000000415 -0.000000148 0.000000135 25 6 0.000000443 -0.000000181 0.000000067 26 6 0.000000735 -0.000000220 0.000000059 27 6 0.000000712 -0.000000238 0.000000160 28 6 0.000000478 -0.000000341 0.000000161 29 6 0.000000210 -0.000000338 0.000000193 30 6 0.000000193 -0.000000271 0.000000125 31 6 0.000000531 -0.000000473 0.000000094 32 1 -0.000000704 0.000000593 -0.000000265 33 1 0.000000173 0.000000523 -0.000000221 34 1 -0.000000090 -0.000000168 0.000000084 35 1 -0.000001023 -0.000000436 0.000000211 36 1 -0.000000293 0.000000080 -0.000000042 37 1 0.000000898 -0.000000143 0.000000050 38 1 0.000000922 -0.000000166 0.000000057 39 1 0.000000961 -0.000000296 0.000000104 40 1 0.000000011 -0.000000401 0.000000167 41 1 -0.000000022 -0.000000239 0.000000110 42 1 -0.000000356 0.000000515 -0.000000250 43 1 0.000000029 0.000000600 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001023 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000020 Search for a local minimum. Step number 195 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.82D-11 DEPred=-8.02D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.23108130D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88743 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92977 -0.00000 0.00000 -0.00001 -0.00001 -1.92978 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 0.00000 -0.00005 -0.00005 -2.96712 D80 0.17263 -0.00000 0.00000 -0.00005 -0.00005 0.17257 D81 0.19370 -0.00000 0.00000 -0.00006 -0.00006 0.19364 D82 -2.94979 -0.00000 0.00000 -0.00006 -0.00006 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 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 0.000038 0.000004 NO Predicted change in Energy=-6.637926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083848 7.408588 1.301454 3 9 0 3.023840 10.139019 4.855565 4 8 0 2.705924 5.902438 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209165 1.518910 7 7 0 4.790073 8.214295 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178041 15.967688 11 6 0 4.855795 7.563843 1.423997 12 6 0 4.670875 6.022915 2.818362 13 6 0 4.425365 7.483152 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313787 7.389148 3.191950 17 6 0 0.638647 8.094486 2.203739 18 6 0 0.638878 9.495158 2.177027 19 6 0 1.427181 10.145331 3.095521 20 6 0 2.153026 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215241 6.443642 12.212624 27 6 0 0.857601 6.921032 13.464289 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622571 9.153158 12.534086 30 6 0 0.980685 8.665581 11.286988 31 6 0 0.188209 8.776320 14.918941 32 1 0 4.962245 8.086604 0.483649 33 1 0 4.574570 5.079713 3.334966 34 1 0 1.295446 6.306356 3.159611 35 1 0 -0.023167 10.010611 1.482531 36 1 0 2.585216 8.898027 6.640207 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460629 5.391819 12.104698 39 1 0 0.812966 6.251910 14.317338 40 1 0 0.390633 10.204676 12.668835 41 1 0 1.034876 9.330064 10.431273 42 1 0 4.729542 8.509730 5.044908 43 1 0 5.000983 6.799676 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825981 5.024291 5.449541 4.138075 4.679069 7 N 6.491397 5.100492 3.470616 3.998482 4.632646 8 N 5.317809 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586174 11.713422 11.598238 11 C 7.237124 4.943601 4.665110 4.555451 5.105847 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263129 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861859 2.883500 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442439 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353099 6.278001 26 C 4.687197 11.030520 8.429304 7.306326 7.219092 27 C 6.065418 12.208956 9.442361 8.645343 8.545560 28 C 6.766601 12.375463 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105411 8.394263 8.303381 30 C 5.003751 10.120482 6.907149 7.009426 6.932586 31 C 8.190933 13.688706 10.543685 10.554300 10.444384 32 H 8.269704 5.156701 5.204178 5.567090 6.051174 33 H 5.038788 5.591036 5.505775 2.686180 3.366892 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094002 38 H 4.398593 11.097875 8.805082 7.151994 7.071875 39 H 6.757445 13.097916 10.465311 9.435297 9.331051 40 H 7.149426 11.715827 8.245319 9.025123 8.935050 41 H 4.950278 9.396659 5.974856 6.570534 6.508312 42 H 4.901824 6.196344 2.366401 3.300646 4.063062 43 H 3.913203 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125965 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632833 12.978980 17 C 4.610845 4.169327 4.327232 6.712182 13.826952 18 C 5.335298 4.362101 4.820892 6.961695 13.814755 19 C 5.412011 3.913243 4.400701 6.210329 12.999960 20 C 4.899347 3.272984 3.448522 5.075148 12.145062 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840684 10.125596 4.214259 3.511493 30 C 10.768599 9.523150 8.776186 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330946 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862066 4.024870 3.517127 5.827883 13.201354 35 H 6.133682 5.251470 5.824786 7.895458 14.509339 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696733 3.344740 7.698455 38 H 11.127167 10.485726 9.398096 4.066489 5.633198 39 H 13.402276 12.556035 11.561418 5.818869 3.484594 40 H 12.634962 11.193342 10.588996 4.856646 3.491354 41 H 10.162364 8.782739 8.145451 2.467472 5.656102 42 H 4.210577 2.492611 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081803 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321333 4.574717 4.660745 3.838275 2.404175 18 C 4.698874 5.359550 5.053452 4.369562 2.803364 19 C 4.605807 5.252873 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510356 1.473170 2.442461 22 C 6.767767 5.515050 3.578954 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703047 11.343872 9.339621 8.545739 9.479459 28 C 12.959990 11.785374 9.625552 8.829253 9.615486 29 C 11.995006 10.981005 8.733577 7.926247 8.588408 30 C 10.654055 9.608268 7.394731 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404454 3.747407 2.778408 2.175329 35 H 5.458422 6.302396 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930564 2.194421 2.681880 37 H 9.654530 7.955486 6.557268 5.689066 6.847420 38 H 11.415875 9.845811 8.110186 7.328412 8.435420 39 H 13.575856 12.131049 10.206433 9.435258 10.422347 40 H 12.383782 11.525599 9.208671 8.423841 8.950407 41 H 9.942332 9.061685 6.785470 5.939902 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742094 6.165853 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740261 8.114281 7.460816 6.338332 25 C 7.918070 8.963327 9.218839 8.503290 7.447993 26 C 9.070625 10.160488 10.505101 9.842204 8.768885 27 C 10.293114 11.323645 11.579130 10.873449 9.851289 28 C 10.502774 11.427552 11.516998 10.733064 9.795337 29 C 9.532314 10.384464 10.362717 9.524616 8.637411 30 C 8.201822 9.107610 9.154039 8.336016 7.386554 31 C 11.862272 12.741435 12.770130 11.966725 11.077666 32 H 4.597019 4.653200 4.852118 4.853545 4.740926 33 H 3.998330 5.085275 6.027159 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368899 8.601695 9.281313 8.861145 7.728432 38 H 9.134985 10.296069 10.773640 10.186376 9.068255 39 H 11.194569 12.254173 12.567264 11.893913 10.855600 40 H 9.929288 10.678607 10.518702 9.629450 8.837174 41 H 7.500183 8.329223 8.265388 7.391334 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507407 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892985 4.636604 6.310902 6.641689 8.012566 35 H 6.067217 7.165127 9.292808 9.036991 10.083741 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697413 3.880049 6.081437 5.890119 7.081463 43 H 2.828948 3.538339 5.256500 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663956 13.865459 12.852366 11.528234 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054409 10.332277 10.679863 9.820276 8.468724 35 H 11.375053 12.404991 12.283313 11.103561 9.947071 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547363 8.565569 7.282979 43 H 7.731385 8.995353 9.398644 8.628811 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066837 4.876009 3.505432 0.000000 35 H 13.494639 5.436350 6.991742 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885842 37 H 6.590164 10.691907 7.331817 7.063745 10.222186 38 H 4.581906 12.432697 9.311403 8.993233 11.677556 39 H 2.669250 14.558625 11.667742 11.168287 13.399971 40 H 2.672855 13.185774 11.440791 10.317022 11.195638 41 H 4.600288 10.766877 8.997360 7.879580 9.036736 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783031 4.400329 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381395 10.315777 8.934385 43 H 3.403370 6.086132 7.641366 9.793960 9.193223 41 42 43 41 H 0.000000 42 H 6.583040 0.000000 43 H 6.829258 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159248845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709586327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000051 -0.000030 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1193 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 0.000000019 -0.000000069 2 9 -0.000000493 -0.000000437 0.000000210 3 9 -0.000000709 0.000000204 -0.000000069 4 8 0.000000238 0.000000171 -0.000000035 5 1 0.000000153 -0.000000088 0.000000033 6 7 -0.000000165 0.000000545 -0.000000232 7 7 -0.000000508 0.000000545 -0.000000220 8 7 -0.000000193 0.000000555 -0.000000234 9 7 0.000000140 -0.000000051 0.000000021 10 7 0.000000524 -0.000000506 0.000000197 11 6 -0.000000571 0.000000555 -0.000000230 12 6 -0.000000123 0.000000533 -0.000000256 13 6 -0.000000164 0.000000494 -0.000000238 14 6 -0.000000145 0.000000082 -0.000000051 15 6 -0.000000402 0.000000065 -0.000000084 16 6 -0.000000289 -0.000000173 0.000000113 17 6 -0.000000516 -0.000000222 0.000000170 18 6 -0.000000824 -0.000000324 0.000000163 19 6 -0.000000908 -0.000000198 0.000000054 20 6 -0.000000667 -0.000000038 -0.000000013 21 6 -0.000000052 0.000000083 0.000000002 22 6 0.000000196 -0.000000005 -0.000000024 23 6 0.000000672 -0.000000152 0.000000059 24 6 0.000000428 -0.000000062 -0.000000020 25 6 0.000000449 -0.000000192 0.000000103 26 6 0.000000714 -0.000000219 0.000000160 27 6 0.000000757 -0.000000249 0.000000111 28 6 0.000000478 -0.000000341 0.000000181 29 6 0.000000190 -0.000000374 0.000000180 30 6 0.000000170 -0.000000201 0.000000120 31 6 0.000000511 -0.000000437 0.000000152 32 1 -0.000000696 0.000000591 -0.000000255 33 1 0.000000190 0.000000490 -0.000000245 34 1 -0.000000085 -0.000000157 0.000000068 35 1 -0.000000979 -0.000000431 0.000000214 36 1 -0.000000292 0.000000072 -0.000000028 37 1 0.000000893 -0.000000150 0.000000066 38 1 0.000000950 -0.000000174 0.000000050 39 1 0.000000970 -0.000000302 0.000000116 40 1 -0.000000003 -0.000000383 0.000000165 41 1 -0.000000033 -0.000000247 0.000000100 42 1 -0.000000370 0.000000532 -0.000000226 43 1 0.000000028 0.000000577 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000979 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000020 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.46D-11 DEPred=-6.64D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.72959372D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00005 0.00005 -2.96707 D80 0.17257 0.00000 0.00000 0.00005 0.00005 0.17262 D81 0.19364 0.00000 0.00000 0.00005 0.00005 0.19369 D82 -2.94985 0.00000 0.00000 0.00005 0.00005 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.889453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320776 7.767731 2 9 0 -0.083837 7.408617 1.301438 3 9 0 3.023855 10.139019 4.855569 4 8 0 2.705901 5.902440 5.080486 5 1 0 1.752979 5.744115 5.047656 6 7 0 4.790318 6.209150 1.518915 7 7 0 4.790080 8.214279 2.570613 8 7 0 4.681788 7.206328 3.464343 9 7 0 1.891360 7.702494 8.786325 10 7 0 -0.112508 9.178031 15.967693 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670859 6.022899 2.818366 13 6 0 4.425358 7.483138 4.851304 14 6 0 2.925395 7.294825 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389163 3.191942 17 6 0 0.638659 8.094508 2.203727 18 6 0 0.638904 9.495180 2.177015 19 6 0 1.427207 10.145345 3.095514 20 6 0 2.153040 9.479389 4.039606 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215305 6.443653 12.212637 27 6 0 0.857665 6.921040 13.464303 28 6 0 0.557677 8.280369 13.629495 29 6 0 0.622512 9.153144 12.534078 30 6 0 0.980626 8.665570 11.286980 31 6 0 0.188209 8.776313 14.918946 32 1 0 4.962254 8.086588 0.483655 33 1 0 4.574544 5.079698 3.334969 34 1 0 1.295437 6.306371 3.159602 35 1 0 -0.023131 10.010639 1.482514 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460746 5.391842 12.104718 39 1 0 0.813078 6.251926 14.317361 40 1 0 0.390525 10.204653 12.668820 41 1 0 1.034771 9.330046 10.431256 42 1 0 4.729543 8.509713 5.044914 43 1 0 5.000968 6.799656 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578996 0.966543 0.000000 6 N 6.825974 5.024281 5.449543 4.138073 4.679071 7 N 6.491392 5.100486 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746696 4.761308 4.199633 4.222800 10 N 9.350050 14.772632 11.586180 11.713420 11.598233 11 C 7.237118 4.943591 4.665112 4.555450 5.105849 12 C 5.580271 5.179615 4.879063 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536471 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147756 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629816 4.442438 4.359707 24 C 2.562702 8.665318 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084264 6.353098 6.278000 26 C 4.687196 11.030556 8.429296 7.306324 7.219099 27 C 6.065417 12.208990 9.442356 8.645341 8.545565 28 C 6.766599 12.375479 9.301527 9.129895 9.028250 29 C 6.313868 11.389228 8.105425 8.394262 8.303370 30 C 5.003749 10.120477 6.907162 7.009425 6.932575 31 C 8.190931 13.688722 10.543691 10.554299 10.444380 32 H 8.269699 5.156689 5.204180 5.567089 6.051176 33 H 5.038779 5.591030 5.505777 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298033 7.699152 5.220277 5.094005 38 H 4.398593 11.097926 8.805064 7.151990 7.071889 39 H 6.757445 13.097963 10.465301 9.435294 9.331061 40 H 7.149423 11.715811 8.245340 9.025122 8.935033 41 H 4.950276 9.396635 5.974879 6.570533 6.508292 42 H 4.901815 6.196342 2.366403 3.300646 4.063062 43 H 3.913189 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626495 3.383941 5.632841 12.978990 17 C 4.610836 4.169321 4.327228 6.712193 13.826967 18 C 5.335290 4.362096 4.820889 6.961706 13.814774 19 C 5.412006 3.913240 4.400699 6.210337 12.999977 20 C 4.899345 3.272983 3.448521 5.075153 12.145072 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765165 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388487 26 C 11.277917 10.434690 9.440912 3.712323 4.831186 27 C 12.596224 11.653705 10.710020 4.854140 3.507450 28 C 12.995052 11.841304 11.022349 5.056575 2.592703 29 C 12.139668 10.840698 10.125607 4.214263 3.511493 30 C 10.768605 9.523164 8.776198 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862059 4.024866 3.517124 5.827890 13.201361 35 H 6.133672 5.251463 5.824781 7.895472 14.509363 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127141 10.485693 9.398061 4.066481 5.633199 39 H 13.402257 12.556013 11.561393 5.818865 3.484594 40 H 12.634976 11.193367 10.589018 4.856653 3.491354 41 H 10.162379 8.782766 8.145477 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962568 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574710 4.660743 3.838275 2.404175 18 C 4.698865 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974037 7.624601 5.689294 4.788989 5.792471 25 C 10.328735 9.050327 7.007729 6.153478 7.062424 26 C 11.441267 10.018493 8.097790 7.286554 8.287253 27 C 12.703034 11.343857 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625549 8.829254 9.615493 29 C 11.995016 10.981011 8.733590 7.926253 8.588412 30 C 10.654065 9.608275 7.394745 6.553242 7.256778 31 C 14.330736 13.194676 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155678 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302389 6.125852 5.454144 3.887051 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415847 9.845780 8.110146 7.328400 8.435430 39 H 13.575837 12.131026 10.206404 9.435252 10.422359 40 H 12.383802 11.525614 9.208697 8.423850 8.950410 41 H 9.942353 9.061702 6.785501 5.939912 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509111 7.736568 8.338012 7.848763 6.698775 24 C 6.612701 7.740274 8.114296 7.460827 6.338338 25 C 7.918080 8.963341 9.218856 8.503303 7.448000 26 C 9.070646 10.160517 10.505130 9.842223 8.768892 27 C 10.293134 11.323673 11.579159 10.873468 9.851298 28 C 10.502784 11.427567 11.517016 10.733079 9.795347 29 C 9.532314 10.384465 10.362722 9.524625 8.637419 30 C 8.201820 9.107609 9.154042 8.336023 7.386561 31 C 11.862282 12.741450 12.770148 11.966741 11.077676 32 H 4.597012 4.653190 4.852108 4.853539 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910914 4.905588 3.932128 2.699608 37 H 7.368913 8.601712 9.281330 8.861158 7.728440 38 H 9.135013 10.296108 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567300 11.893935 10.855610 40 H 9.929281 10.678598 10.518699 9.629456 8.837184 41 H 7.500170 8.329207 8.265378 7.391334 6.490456 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726912 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699931 7.282971 8.733568 34 H 3.892987 4.636609 6.310914 6.641698 8.012575 35 H 6.067221 7.165138 9.292828 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722705 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081428 5.890111 7.081457 43 H 2.828947 3.538332 5.256485 5.446288 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852377 11.528244 33 H 9.589465 10.945737 11.504642 10.809030 9.434469 34 H 9.054430 10.332296 10.679870 9.820273 8.468719 35 H 11.375089 12.405027 12.283336 11.103568 9.947075 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245891 9.402204 9.547361 8.565588 7.282998 43 H 7.731351 8.995325 9.398637 8.628825 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066844 4.876003 3.505427 0.000000 35 H 13.494663 5.436337 6.991736 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691903 7.331809 7.063758 10.222207 38 H 4.581907 12.432671 9.311373 8.993263 11.677602 39 H 2.669250 14.558607 11.667719 11.168313 13.400017 40 H 2.672855 13.185794 11.440803 10.317011 11.195633 41 H 4.600288 10.766897 8.997374 7.879563 9.036722 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589282 2.240917 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547374 6.311429 4.962533 4.303520 0.000000 41 H 4.118563 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381347 10.315743 8.934419 43 H 3.403373 6.086118 7.641310 9.793919 9.193252 41 42 43 41 H 0.000000 42 H 6.583082 0.000000 43 H 6.829295 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158941240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709278293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2828 2689. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3234 353. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000000013 0.000000045 2 9 -0.000000473 -0.000000442 0.000000214 3 9 -0.000000677 0.000000195 -0.000000039 4 8 0.000000124 0.000000086 -0.000000073 5 1 0.000000237 -0.000000084 0.000000032 6 7 -0.000000266 0.000000573 -0.000000277 7 7 -0.000000560 0.000000531 -0.000000259 8 7 -0.000000287 0.000000519 -0.000000248 9 7 0.000000173 -0.000000016 -0.000000011 10 7 0.000000516 -0.000000486 0.000000226 11 6 -0.000000443 0.000000583 -0.000000267 12 6 -0.000000001 0.000000531 -0.000000211 13 6 -0.000000196 0.000000442 -0.000000188 14 6 -0.000000030 0.000000291 -0.000000114 15 6 -0.000000340 -0.000000140 0.000000083 16 6 -0.000000308 -0.000000144 0.000000060 17 6 -0.000000545 -0.000000332 0.000000132 18 6 -0.000000824 -0.000000238 0.000000159 19 6 -0.000000895 -0.000000158 0.000000042 20 6 -0.000000687 0.000000043 -0.000000006 21 6 -0.000000105 0.000000079 -0.000000117 22 6 0.000000127 0.000000002 0.000000049 23 6 0.000000657 -0.000000087 0.000000002 24 6 0.000000418 -0.000000180 0.000000108 25 6 0.000000443 -0.000000206 0.000000088 26 6 0.000000735 -0.000000230 0.000000036 27 6 0.000000726 -0.000000308 0.000000127 28 6 0.000000482 -0.000000357 0.000000161 29 6 0.000000217 -0.000000295 0.000000154 30 6 0.000000210 -0.000000278 0.000000084 31 6 0.000000495 -0.000000426 0.000000210 32 1 -0.000000704 0.000000592 -0.000000259 33 1 0.000000174 0.000000512 -0.000000219 34 1 -0.000000090 -0.000000161 0.000000085 35 1 -0.000001007 -0.000000448 0.000000228 36 1 -0.000000295 0.000000108 -0.000000034 37 1 0.000000904 -0.000000113 0.000000032 38 1 0.000000914 -0.000000150 0.000000057 39 1 0.000000953 -0.000000304 0.000000121 40 1 0.000000008 -0.000000369 0.000000175 41 1 -0.000000017 -0.000000233 0.000000106 42 1 -0.000000355 0.000000523 -0.000000245 43 1 0.000000035 0.000000589 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001007 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000024 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 9.09D-12 DEPred=-5.89D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.33658548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88743 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26135 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00002 -0.00002 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10711 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 0.00000 -0.00009 -0.00009 -2.96716 D80 0.17262 -0.00000 0.00000 -0.00009 -0.00009 0.17253 D81 0.19369 -0.00000 0.00000 -0.00009 -0.00009 0.19360 D82 -2.94980 -0.00000 0.00000 -0.00009 -0.00009 -2.94989 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.766322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190913 5.320773 7.767732 2 9 0 -0.083856 7.408566 1.301467 3 9 0 3.023829 10.139020 4.855563 4 8 0 2.705941 5.902437 5.080489 5 1 0 1.753022 5.744097 5.047658 6 7 0 4.790336 6.209178 1.518907 7 7 0 4.790067 8.214308 2.570603 8 7 0 4.681797 7.206356 3.464334 9 7 0 1.891366 7.702489 8.786325 10 7 0 -0.112506 9.178050 15.967684 11 6 0 4.855791 7.563856 1.423993 12 6 0 4.670886 6.022926 2.818359 13 6 0 4.425371 7.483163 4.851296 14 6 0 2.925412 7.294826 5.180926 15 6 0 2.069766 8.089607 4.135562 16 6 0 1.313787 7.389136 3.191957 17 6 0 0.638638 8.094469 2.203748 18 6 0 0.638859 9.495142 2.177036 19 6 0 1.427162 10.145320 3.095526 20 6 0 2.153015 9.479376 4.039610 21 6 0 2.572283 7.821417 6.510675 22 6 0 2.210275 7.097095 7.635761 23 6 0 1.754874 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277029 7.306403 11.109501 26 6 0 1.215193 6.443633 12.212614 27 6 0 0.857553 6.921026 13.464279 28 6 0 0.557675 8.280377 13.629489 29 6 0 0.622616 9.153168 12.534091 30 6 0 0.980729 8.665588 11.286994 31 6 0 0.188209 8.776326 14.918938 32 1 0 4.962235 8.086617 0.483644 33 1 0 4.574590 5.079725 3.334963 34 1 0 1.295453 6.306344 3.159617 35 1 0 -0.023194 10.010589 1.482543 36 1 0 2.585220 8.898026 6.640208 37 1 0 1.578064 4.605295 10.009648 38 1 0 1.460542 5.391803 12.104683 39 1 0 0.812881 6.251898 14.317321 40 1 0 0.390714 10.204694 12.668846 41 1 0 1.034955 9.330077 10.431285 42 1 0 4.729541 8.509742 5.044904 43 1 0 5.000995 6.799691 5.480925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165616 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787428 4.492052 4.578996 0.966543 0.000000 6 N 6.825986 5.024297 5.449540 4.138075 4.679067 7 N 6.491402 5.100495 3.470613 3.998482 4.632644 8 N 5.317815 5.237397 3.644845 2.866386 3.636322 9 N 2.607648 7.746676 4.761307 4.199635 4.222803 10 N 9.350055 14.772604 11.586168 11.713423 11.598241 11 C 7.237128 4.943606 4.665108 4.555451 5.105845 12 C 5.580285 5.179627 4.879060 2.998793 3.682588 13 C 4.263136 5.739336 3.002984 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568783 3.624087 2.372494 2.466033 2.536467 16 C 5.097568 2.351114 3.640562 2.777575 2.518473 17 C 6.407876 1.344088 4.111137 4.165860 3.854079 18 C 7.147735 2.375444 3.643785 5.060671 4.853058 19 C 6.759370 3.604392 2.376366 4.855658 4.825740 20 C 5.585187 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861857 2.883500 2.397035 2.669619 22 C 1.781323 6.744134 4.200557 2.863967 2.956005 23 C 1.696514 8.524867 6.629816 4.442439 4.359703 24 C 2.562703 8.665290 6.088162 4.896626 4.846888 25 C 3.993160 9.902524 7.084262 6.353101 6.278002 26 C 4.687197 11.030493 8.429309 7.306328 7.219087 27 C 6.065419 12.208929 9.442364 8.645345 8.545557 28 C 6.766603 12.375450 9.301519 9.129898 9.028256 29 C 6.313872 11.389231 8.105401 8.394264 8.303389 30 C 5.003753 10.120485 6.907139 7.009427 6.932595 31 C 8.190935 13.688693 10.543681 10.554302 10.444387 32 H 8.269707 5.156707 5.204176 5.567090 6.051171 33 H 5.038796 5.591040 5.505774 2.686180 3.366891 34 H 4.796658 2.563223 4.533533 2.417099 2.022422 35 H 8.148635 2.609022 4.547319 6.104942 5.836775 36 H 3.771409 6.151798 2.217522 3.379475 3.629882 37 H 2.431805 9.297996 7.699152 5.220276 5.093999 38 H 4.398594 11.097837 8.805095 7.151998 7.071864 39 H 6.757446 13.097881 10.465318 9.435298 9.331044 40 H 7.149428 11.715838 8.245302 9.025123 8.935061 41 H 4.950279 9.396677 5.974838 6.570534 6.508327 42 H 4.901831 6.196346 2.366400 3.300646 4.063061 43 H 3.913215 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877472 6.029613 0.000000 10 N 15.544106 14.298454 13.535386 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794356 14.343653 13 C 3.586232 2.422631 1.437373 4.685481 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363521 15 C 4.217156 3.140809 2.837848 4.670255 12.080816 16 C 4.034575 3.626501 3.383946 5.632827 12.978972 17 C 4.610850 4.169329 4.327235 6.712175 13.826941 18 C 5.335303 4.362104 4.820894 6.961686 13.814741 19 C 5.412013 3.913245 4.400702 6.210322 12.999948 20 C 4.899348 3.272984 3.448522 5.075144 12.145053 21 C 5.695334 4.538402 3.756134 2.378313 9.923888 22 C 6.697837 5.793040 4.849862 1.338656 8.896438 23 C 8.476243 7.957153 6.838790 2.308627 7.765172 24 C 8.852593 7.979648 7.010186 1.343711 6.858039 25 C 10.272620 9.277850 8.369649 2.435455 5.388489 26 C 11.277943 10.434721 9.440948 3.712329 4.831187 27 C 12.596247 11.653730 10.710049 4.854144 3.507450 28 C 12.995057 11.841304 11.022354 5.056573 2.592704 29 C 12.139656 10.840673 10.125587 4.214256 3.511493 30 C 10.768593 9.523140 8.776177 2.830225 4.833904 31 C 14.398982 13.189933 12.404237 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330943 33 H 2.149482 3.233619 2.133258 6.617848 14.083705 34 H 3.862070 4.024872 3.517129 5.827878 13.201349 35 H 6.133688 5.251474 5.824789 7.895448 14.509321 36 H 6.190329 4.678729 4.164560 2.552755 9.713802 37 H 9.218667 8.870249 7.696740 3.344740 7.698461 38 H 11.127188 10.485751 9.398123 4.066496 5.633198 39 H 13.402290 12.556052 11.561437 5.818871 3.484595 40 H 12.634951 11.193322 10.588979 4.856641 3.491355 41 H 10.162352 8.782718 8.145431 2.467464 5.656102 42 H 4.210576 2.492612 2.049219 4.764989 11.966585 43 H 4.011318 3.242778 2.081803 4.627148 11.906998 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923131 3.573796 2.535532 1.567352 0.000000 16 C 3.962577 3.643655 3.527634 2.561685 1.397339 17 C 4.321337 4.574720 4.660746 3.838275 2.404175 18 C 4.698878 5.359554 5.053454 4.369562 2.803364 19 C 4.605810 5.252875 4.377107 3.836530 2.391772 20 C 4.220862 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515053 3.578958 2.564514 3.640909 23 C 8.806900 7.218526 5.641433 4.738769 5.883228 24 C 8.974044 7.624613 5.689308 4.788991 5.792460 25 C 10.328741 9.050338 7.007740 6.153478 7.062412 26 C 11.441294 10.018525 8.097831 7.286564 8.287237 27 C 12.703056 11.343884 9.339636 8.545742 9.479452 28 C 12.959990 11.785378 9.625554 8.829253 9.615481 29 C 11.994998 10.981000 8.733567 7.926243 8.588404 30 C 10.654047 9.608263 7.394721 6.553232 7.256772 31 C 14.330735 13.194682 10.999237 10.223307 10.967818 32 H 1.081141 3.129632 4.441707 5.180737 4.658636 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155687 3.404458 3.747408 2.778409 2.175329 35 H 5.458428 6.302400 6.125856 5.454144 3.887051 36 H 5.843321 5.217541 2.930562 2.194421 2.681881 37 H 9.654535 7.955492 6.557276 5.689066 6.847414 38 H 11.415896 9.845834 8.110217 7.328421 8.435413 39 H 13.575871 12.131066 10.206455 9.435263 10.422339 40 H 12.383767 11.525587 9.208652 8.423834 8.950405 41 H 9.942316 9.061671 6.785446 5.939894 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575551 4.728970 5.031889 4.286615 3.005125 22 C 4.542728 5.742087 6.165846 5.524371 4.314029 23 C 6.509089 7.736540 8.337983 7.848742 6.698763 24 C 6.612683 7.740250 8.114270 7.460808 6.338327 25 C 7.918062 8.963315 9.218827 8.503281 7.447987 26 C 9.070610 10.160466 10.505080 9.842191 8.768879 27 C 10.293099 11.323624 11.579109 10.873434 9.851282 28 C 10.502766 11.427540 11.516985 10.733052 9.795330 29 C 9.532313 10.384464 10.362712 9.524609 8.637403 30 C 8.201823 9.107610 9.154036 8.336010 7.386548 31 C 11.862264 12.741423 12.770116 11.966713 11.077659 32 H 4.597022 4.653205 4.852123 4.853548 4.740927 33 H 3.998333 5.085278 6.027162 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368889 8.601682 9.281299 8.861136 7.728427 38 H 9.134964 10.296041 10.773613 10.186362 9.068251 39 H 11.194550 12.254145 12.567237 11.893896 10.855594 40 H 9.929293 10.678614 10.518704 9.629445 8.837166 41 H 7.500192 8.329235 8.265396 7.391334 6.490444 42 H 4.044323 4.998010 5.092088 4.169041 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020971 4.729142 3.021942 2.507408 1.401804 27 C 7.218283 5.986024 4.404789 3.777130 2.422696 28 C 7.412612 6.328982 5.211877 4.265364 2.795789 29 C 6.469645 5.544522 4.959178 3.756523 2.422448 30 C 5.104792 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616582 5.695429 4.225875 32 H 6.489014 7.726915 9.826881 9.942861 11.273788 33 H 4.648790 5.306282 6.699948 7.282985 8.733581 34 H 3.892984 4.636599 6.310893 6.641682 8.012559 35 H 6.067214 7.165119 9.292793 9.036978 10.083725 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499156 1.081857 2.230908 2.931942 38 H 6.199349 4.841631 2.722697 2.742883 2.165586 39 H 8.154913 6.878249 5.066316 4.656419 3.408449 40 H 6.954303 6.188693 5.904569 4.627129 3.408402 41 H 4.473323 3.765971 4.049550 2.664149 2.147983 42 H 2.697413 3.880053 6.081445 5.890125 7.081468 43 H 2.828949 3.538345 5.256512 5.446310 6.767980 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422096 13.663964 13.865458 12.852357 11.528225 33 H 9.589498 10.945766 11.504653 10.809023 9.434461 34 H 9.054394 10.332262 10.679857 9.820279 8.468727 35 H 11.375026 12.404964 12.283296 11.103556 9.947068 36 H 6.241212 7.311724 7.303594 6.217296 4.921488 37 H 2.892097 4.220927 5.258391 5.288558 4.298186 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245939 9.402243 9.547365 8.565556 7.282964 43 H 7.731411 8.995376 9.398650 8.628801 7.304421 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926472 4.161934 0.000000 34 H 12.066832 4.876012 3.505436 0.000000 35 H 13.494622 5.436356 6.991745 4.274674 0.000000 36 H 8.619620 6.649200 5.427860 4.527121 5.885841 37 H 6.590169 10.691911 7.331825 7.063735 10.222170 38 H 4.581906 12.432716 9.311427 8.993211 11.677522 39 H 2.669250 14.558638 11.667760 11.168267 13.399937 40 H 2.672855 13.185758 11.440782 10.317030 11.195641 41 H 4.600288 10.766860 8.997349 7.879592 9.036745 42 H 10.871583 4.586750 3.835744 4.494689 6.126292 43 H 10.777110 5.160474 2.783030 4.400330 7.179095 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589309 2.240888 0.000000 39 H 8.311513 4.674704 2.460690 0.000000 40 H 6.547344 6.311450 4.962533 4.303520 0.000000 41 H 4.118526 4.774548 4.300162 4.962436 2.487304 42 H 2.700717 7.058696 8.381431 10.315803 8.934359 43 H 3.403369 6.086145 7.641409 9.793992 9.193202 41 42 43 41 H 0.000000 42 H 6.583009 0.000000 43 H 6.829231 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410375 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159683629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710021398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000083 -0.000050 0.000029 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 0.000000052 -0.000000113 2 9 -0.000000507 -0.000000448 0.000000195 3 9 -0.000000743 0.000000187 -0.000000097 4 8 0.000000246 0.000000176 -0.000000028 5 1 0.000000155 -0.000000071 0.000000034 6 7 -0.000000132 0.000000524 -0.000000202 7 7 -0.000000488 0.000000574 -0.000000200 8 7 -0.000000163 0.000000556 -0.000000239 9 7 0.000000121 -0.000000114 0.000000070 10 7 0.000000524 -0.000000511 0.000000194 11 6 -0.000000615 0.000000545 -0.000000219 12 6 -0.000000168 0.000000516 -0.000000268 13 6 -0.000000125 0.000000525 -0.000000248 14 6 -0.000000227 -0.000000048 0.000000014 15 6 -0.000000394 0.000000181 -0.000000119 16 6 -0.000000297 -0.000000197 0.000000108 17 6 -0.000000525 -0.000000237 0.000000180 18 6 -0.000000853 -0.000000408 0.000000113 19 6 -0.000000849 -0.000000086 0.000000138 20 6 -0.000000623 -0.000000082 0.000000011 21 6 -0.000000044 0.000000088 0.000000090 22 6 0.000000241 0.000000002 -0.000000106 23 6 0.000000678 -0.000000122 0.000000080 24 6 0.000000430 -0.000000009 -0.000000065 25 6 0.000000457 -0.000000183 0.000000085 26 6 0.000000707 -0.000000194 0.000000199 27 6 0.000000768 -0.000000217 0.000000099 28 6 0.000000487 -0.000000342 0.000000147 29 6 0.000000184 -0.000000421 0.000000177 30 6 0.000000146 -0.000000186 0.000000163 31 6 0.000000519 -0.000000446 0.000000120 32 1 -0.000000695 0.000000596 -0.000000261 33 1 0.000000195 0.000000492 -0.000000260 34 1 -0.000000081 -0.000000167 0.000000065 35 1 -0.000000994 -0.000000400 0.000000182 36 1 -0.000000290 0.000000046 -0.000000031 37 1 0.000000890 -0.000000158 0.000000074 38 1 0.000000964 -0.000000181 0.000000049 39 1 0.000000977 -0.000000295 0.000000111 40 1 -0.000000006 -0.000000402 0.000000162 41 1 -0.000000042 -0.000000259 0.000000110 42 1 -0.000000374 0.000000541 -0.000000223 43 1 0.000000017 0.000000579 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000994 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000037 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.41D-11 DEPred=-1.77D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.63778620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42795 0.57205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 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-0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.135551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083845 7.408595 1.301450 3 9 0 3.023844 10.139019 4.855566 4 8 0 2.705918 5.902439 5.080487 5 1 0 1.752997 5.744107 5.047657 6 7 0 4.790326 6.209162 1.518911 7 7 0 4.790074 8.214291 2.570609 8 7 0 4.681792 7.206340 3.464339 9 7 0 1.891362 7.702491 8.786325 10 7 0 -0.112507 9.178039 15.967689 11 6 0 4.855794 7.563839 1.423999 12 6 0 4.670871 6.022911 2.818363 13 6 0 4.425363 7.483149 4.851301 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389151 3.191948 17 6 0 0.638650 8.094491 2.203736 18 6 0 0.638885 9.495163 2.177024 19 6 0 1.427188 10.145334 3.095519 20 6 0 2.153029 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215257 6.443644 12.212627 27 6 0 0.857617 6.921034 13.464293 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622557 9.153155 12.534084 30 6 0 0.980670 8.665578 11.286986 31 6 0 0.188209 8.776319 14.918942 32 1 0 4.962246 8.086600 0.483651 33 1 0 4.574564 5.079710 3.334967 34 1 0 1.295444 6.306360 3.159608 35 1 0 -0.023158 10.010617 1.482526 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009650 38 1 0 1.460658 5.391825 12.104703 39 1 0 0.812994 6.251914 14.317344 40 1 0 0.390606 10.204671 12.668832 41 1 0 1.034850 9.330059 10.431269 42 1 0 4.729542 8.509725 5.044910 43 1 0 5.000979 6.799671 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165630 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470616 3.998482 4.632646 8 N 5.317808 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746688 4.761307 4.199634 4.222801 10 N 9.350052 14.772621 11.586175 11.713421 11.598237 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580277 5.179620 4.879062 2.998793 3.682589 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097578 2.351114 3.640562 2.777575 2.518478 17 C 6.407888 1.344088 4.111137 4.165860 3.854084 18 C 7.147747 2.375444 3.643785 5.060671 4.853061 19 C 6.759378 3.604392 2.376366 4.855658 4.825743 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524886 6.629816 4.442438 4.359705 24 C 2.562703 8.665306 6.088161 4.896625 4.846888 25 C 3.993159 9.902541 7.084263 6.353099 6.278001 26 C 4.687197 11.030529 8.429302 7.306325 7.219094 27 C 6.065417 12.208965 9.442359 8.645343 8.545562 28 C 6.766601 12.375467 9.301524 9.129896 9.028252 29 C 6.313870 11.389230 8.105414 8.394263 8.303378 30 C 5.003751 10.120481 6.907152 7.009426 6.932583 31 C 8.190933 13.688710 10.543686 10.554300 10.444383 32 H 8.269702 5.156696 5.204178 5.567089 6.051174 33 H 5.038786 5.591034 5.505776 2.686180 3.366893 34 H 4.796667 2.563223 4.533533 2.417098 2.022427 35 H 8.148649 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298017 7.699152 5.220276 5.094002 38 H 4.398593 11.097888 8.805077 7.151993 7.071878 39 H 6.757445 13.097928 10.465308 9.435296 9.331054 40 H 7.149425 11.715823 8.245324 9.025123 8.935046 41 H 4.950277 9.396653 5.974861 6.570534 6.508307 42 H 4.901822 6.196344 2.366402 3.300646 4.063062 43 H 3.913200 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034569 3.626498 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335295 4.362099 4.820891 6.961698 13.814760 19 C 5.412009 3.913242 4.400700 6.210331 12.999965 20 C 4.899346 3.272983 3.448522 5.075149 12.145064 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979643 7.010180 1.343711 6.858038 25 C 10.272615 9.277847 8.369644 2.435455 5.388488 26 C 11.277928 10.434703 9.440927 3.712325 4.831186 27 C 12.596234 11.653716 10.710032 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139663 10.840687 10.125599 4.214260 3.511493 30 C 10.768600 9.523154 8.776189 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201356 35 H 6.133678 5.251467 5.824784 7.895462 14.509346 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870243 7.696732 3.344740 7.698453 38 H 11.127161 10.485718 9.398088 4.066487 5.633198 39 H 13.402271 12.556029 11.561411 5.818868 3.484594 40 H 12.634965 11.193348 10.589001 4.856648 3.491354 41 H 10.162367 8.782745 8.145457 2.467474 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640913 23 C 8.806894 7.218517 5.641424 4.738768 5.883236 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050331 7.007734 6.153478 7.062419 26 C 11.441278 10.018507 8.097807 7.286558 8.287246 27 C 12.703043 11.343868 9.339616 8.545738 9.479461 28 C 12.959990 11.785373 9.625551 8.829254 9.615488 29 C 11.995008 10.981006 8.733580 7.926249 8.588409 30 C 10.654057 9.608270 7.394735 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302394 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415868 9.845803 8.110176 7.328409 8.435423 39 H 13.575851 12.131043 10.206426 9.435257 10.422350 40 H 12.383786 11.525602 9.208677 8.423843 8.950408 41 H 9.942337 9.061689 6.785477 5.939905 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736556 8.338000 7.848754 6.698770 24 C 6.612694 7.740264 8.114285 7.460819 6.338333 25 C 7.918072 8.963331 9.218844 8.503294 7.447995 26 C 9.070631 10.160496 10.505109 9.842209 8.768887 27 C 10.293119 11.323652 11.579138 10.873454 9.851291 28 C 10.502777 11.427556 11.517003 10.733068 9.795340 29 C 9.532314 10.384465 10.362718 9.524619 8.637413 30 C 8.201822 9.107610 9.154040 8.336018 7.386556 31 C 11.862275 12.741439 12.770135 11.966730 11.077669 32 H 4.597016 4.653196 4.852114 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368903 8.601699 9.281317 8.861149 7.728434 38 H 9.134992 10.296079 10.773649 10.186381 9.068256 39 H 11.194576 12.254182 12.567273 11.893919 10.855603 40 H 9.929287 10.678605 10.518701 9.629452 8.837176 41 H 7.500180 8.329219 8.265386 7.391334 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942857 11.273786 33 H 4.648789 5.306278 6.699938 7.282977 8.733574 34 H 3.892986 4.636605 6.310905 6.641691 8.012568 35 H 6.067219 7.165130 9.292813 9.036996 10.083747 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199336 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954314 6.188698 5.904564 4.627129 3.408401 41 H 4.473336 3.765978 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081435 5.890117 7.081462 43 H 2.828947 3.538337 5.256497 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852369 11.528236 33 H 9.589479 10.945749 11.504647 10.809027 9.434466 34 H 9.054415 10.332282 10.679865 9.820275 8.468723 35 H 11.375062 12.405001 12.283319 11.103564 9.947072 36 H 6.241205 7.311720 7.303597 6.217306 4.921499 37 H 2.892101 4.220927 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245912 9.402221 9.547362 8.565574 7.282983 43 H 7.731377 8.995346 9.398643 8.628814 7.304435 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066839 4.876006 3.505431 0.000000 35 H 13.494646 5.436344 6.991740 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331816 7.063749 10.222191 38 H 4.581907 12.432690 9.311396 8.993241 11.677568 39 H 2.669250 14.558620 11.667737 11.168294 13.399983 40 H 2.672855 13.185778 11.440794 10.317019 11.195637 41 H 4.600288 10.766881 8.997363 7.879576 9.036733 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589294 2.240905 0.000000 39 H 8.311504 4.674707 2.460691 0.000000 40 H 6.547361 6.311438 4.962533 4.303520 0.000000 41 H 4.118547 4.774536 4.300161 4.962437 2.487304 42 H 2.700719 7.058686 8.381383 10.315769 8.934393 43 H 3.403371 6.086129 7.641352 9.793950 9.193230 41 42 43 41 H 0.000000 42 H 6.583051 0.000000 43 H 6.829267 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159452108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709789454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2867 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2468 1737. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 0.000000001 0.000000000 2 9 -0.000000486 -0.000000444 0.000000208 3 9 -0.000000728 0.000000171 -0.000000087 4 8 0.000000179 0.000000103 -0.000000058 5 1 0.000000209 -0.000000067 0.000000034 6 7 -0.000000217 0.000000555 -0.000000238 7 7 -0.000000532 0.000000573 -0.000000247 8 7 -0.000000243 0.000000519 -0.000000228 9 7 0.000000139 -0.000000094 0.000000078 10 7 0.000000516 -0.000000489 0.000000227 11 6 -0.000000507 0.000000557 -0.000000255 12 6 -0.000000062 0.000000516 -0.000000255 13 6 -0.000000163 0.000000475 -0.000000213 14 6 -0.000000107 0.000000118 -0.000000079 15 6 -0.000000338 0.000000009 0.000000040 16 6 -0.000000323 -0.000000185 0.000000056 17 6 -0.000000556 -0.000000315 0.000000125 18 6 -0.000000838 -0.000000306 0.000000137 19 6 -0.000000861 -0.000000105 0.000000102 20 6 -0.000000632 0.000000036 0.000000018 21 6 -0.000000087 0.000000095 -0.000000026 22 6 0.000000168 -0.000000008 -0.000000007 23 6 0.000000659 -0.000000048 0.000000041 24 6 0.000000422 -0.000000120 0.000000044 25 6 0.000000455 -0.000000199 0.000000057 26 6 0.000000733 -0.000000203 0.000000044 27 6 0.000000757 -0.000000342 0.000000107 28 6 0.000000490 -0.000000351 0.000000125 29 6 0.000000213 -0.000000309 0.000000098 30 6 0.000000197 -0.000000287 0.000000111 31 6 0.000000484 -0.000000408 0.000000250 32 1 -0.000000700 0.000000595 -0.000000258 33 1 0.000000181 0.000000507 -0.000000232 34 1 -0.000000085 -0.000000175 0.000000078 35 1 -0.000001009 -0.000000423 0.000000204 36 1 -0.000000293 0.000000100 -0.000000037 37 1 0.000000905 -0.000000110 0.000000028 38 1 0.000000928 -0.000000149 0.000000065 39 1 0.000000959 -0.000000303 0.000000135 40 1 -0.000000000 -0.000000373 0.000000182 41 1 -0.000000028 -0.000000243 0.000000121 42 1 -0.000000362 0.000000541 -0.000000234 43 1 0.000000028 0.000000582 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001009 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000012 Search for a local minimum. Step number 199 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -5.91D-12 DEPred=-2.14D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.06972962D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 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3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 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0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86610 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00001 -0.00001 -2.96713 D80 0.17259 -0.00000 0.00000 -0.00001 -0.00001 0.17257 D81 0.19365 -0.00000 0.00000 -0.00002 -0.00002 0.19364 D82 -2.94984 -0.00000 0.00000 -0.00002 -0.00002 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.372734D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083847 7.408586 1.301454 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705924 5.902439 5.080488 5 1 0 1.753004 5.744104 5.047657 6 7 0 4.790329 6.209166 1.518911 7 7 0 4.790072 8.214296 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178042 15.967688 11 6 0 4.855793 7.563844 1.423997 12 6 0 4.670875 6.022915 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389147 3.191950 17 6 0 0.638647 8.094485 2.203739 18 6 0 0.638878 9.495157 2.177026 19 6 0 1.427180 10.145330 3.095520 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215239 6.443641 12.212623 27 6 0 0.857598 6.921031 13.464289 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622575 9.153158 12.534086 30 6 0 0.980688 8.665581 11.286989 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574572 5.079714 3.334966 34 1 0 1.295447 6.306355 3.159610 35 1 0 -0.023167 10.010609 1.482529 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460624 5.391818 12.104697 39 1 0 0.812961 6.251909 14.317337 40 1 0 0.390638 10.204677 12.668837 41 1 0 1.034881 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044909 43 1 0 5.000984 6.799677 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586173 11.713422 11.598238 11 C 7.237124 4.943599 4.665110 4.555450 5.105846 12 C 5.580279 5.179621 4.879061 2.998793 3.682589 13 C 4.263130 5.739334 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442438 4.359704 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278001 26 C 4.687197 11.030520 8.429304 7.306326 7.219092 27 C 6.065418 12.208956 9.442361 8.645343 8.545560 28 C 6.766601 12.375464 9.301522 9.129897 9.028254 29 C 6.313870 11.389232 8.105410 8.394263 8.303381 30 C 5.003751 10.120484 6.907148 7.009426 6.932587 31 C 8.190933 13.688707 10.543685 10.554300 10.444385 32 H 8.269703 5.156697 5.204178 5.567089 6.051172 33 H 5.038788 5.591036 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148646 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094001 38 H 4.398594 11.097874 8.805082 7.151994 7.071874 39 H 6.757445 13.097915 10.465311 9.435296 9.331051 40 H 7.149426 11.715829 8.245318 9.025123 8.935051 41 H 4.950278 9.396662 5.974855 6.570534 6.508313 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670259 12.080822 16 C 4.034570 3.626498 3.383943 5.632833 12.978981 17 C 4.610843 4.169325 4.327232 6.712183 13.826953 18 C 5.335297 4.362100 4.820892 6.961695 13.814757 19 C 5.412010 3.913242 4.400701 6.210329 12.999961 20 C 4.899346 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712326 4.831186 27 C 12.596237 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862064 4.024868 3.517127 5.827884 13.201355 35 H 6.133681 5.251469 5.824785 7.895459 14.509341 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870245 7.696734 3.344740 7.698456 38 H 11.127168 10.485727 9.398098 4.066489 5.633198 39 H 13.402276 12.556036 11.561418 5.818869 3.484595 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162363 8.782737 8.145450 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097814 7.286560 8.287244 27 C 12.703047 11.343872 9.339621 8.545739 9.479459 28 C 12.959990 11.785374 9.625551 8.829253 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415876 9.845811 8.110188 7.328412 8.435420 39 H 13.575856 12.131049 10.206434 9.435259 10.422347 40 H 12.383781 11.525597 9.208670 8.423840 8.950408 41 H 9.942331 9.061683 6.785468 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742094 6.165853 5.524377 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218840 8.503291 7.447993 26 C 9.070625 10.160488 10.505101 9.842205 8.768885 27 C 10.293114 11.323645 11.579131 10.873449 9.851289 28 C 10.502775 11.427553 11.516999 10.733064 9.795338 29 C 9.532315 10.384466 10.362718 9.524617 8.637411 30 C 8.201823 9.107611 9.154040 8.336017 7.386554 31 C 11.862273 12.741436 12.770131 11.966726 11.077667 32 H 4.597017 4.653197 4.852115 4.853543 4.740925 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368899 8.601695 9.281312 8.861145 7.728432 38 H 9.134984 10.296069 10.773639 10.186376 9.068255 39 H 11.194569 12.254172 12.567263 11.893913 10.855601 40 H 9.929290 10.678609 10.518704 9.629451 8.837174 41 H 7.500184 8.329226 8.265391 7.391335 6.490450 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012566 35 H 6.067218 7.165127 9.292808 9.036992 10.083742 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865458 12.852365 11.528232 33 H 9.589484 10.945753 11.504648 10.809026 9.434464 34 H 9.054409 10.332277 10.679863 9.820277 8.468725 35 H 11.375053 12.404991 12.283314 11.103563 9.947073 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402227 9.547363 8.565568 7.282977 43 H 7.731386 8.995354 9.398644 8.628810 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494641 5.436346 6.991742 4.274675 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885844 37 H 6.590164 10.691907 7.331818 7.063745 10.222186 38 H 4.581906 12.432697 9.311404 8.993233 11.677556 39 H 2.669250 14.558625 11.667743 11.168286 13.399971 40 H 2.672855 13.185772 11.440790 10.317024 11.195641 41 H 4.600288 10.766875 8.997359 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774539 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381397 10.315779 8.934383 43 H 3.403370 6.086133 7.641368 9.793961 9.193221 41 42 43 41 H 0.000000 42 H 6.583038 0.000000 43 H 6.829256 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159589834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709927275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000014 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 1225. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 0.000000007 -0.000000002 2 9 -0.000000486 -0.000000440 0.000000209 3 9 -0.000000701 0.000000196 -0.000000062 4 8 0.000000200 0.000000139 -0.000000051 5 1 0.000000177 -0.000000087 0.000000031 6 7 -0.000000207 0.000000562 -0.000000237 7 7 -0.000000522 0.000000560 -0.000000244 8 7 -0.000000231 0.000000530 -0.000000219 9 7 0.000000145 -0.000000051 0.000000031 10 7 0.000000520 -0.000000501 0.000000206 11 6 -0.000000523 0.000000552 -0.000000248 12 6 -0.000000074 0.000000523 -0.000000259 13 6 -0.000000173 0.000000475 -0.000000217 14 6 -0.000000111 0.000000144 -0.000000075 15 6 -0.000000370 -0.000000003 -0.000000012 16 6 -0.000000296 -0.000000161 0.000000094 17 6 -0.000000537 -0.000000268 0.000000150 18 6 -0.000000828 -0.000000307 0.000000155 19 6 -0.000000898 -0.000000144 0.000000053 20 6 -0.000000666 -0.000000022 -0.000000001 21 6 -0.000000074 0.000000083 -0.000000026 22 6 0.000000179 0.000000000 -0.000000018 23 6 0.000000668 -0.000000111 0.000000029 24 6 0.000000429 -0.000000116 0.000000021 25 6 0.000000447 -0.000000197 0.000000099 26 6 0.000000727 -0.000000201 0.000000091 27 6 0.000000758 -0.000000300 0.000000110 28 6 0.000000485 -0.000000355 0.000000153 29 6 0.000000198 -0.000000330 0.000000140 30 6 0.000000183 -0.000000258 0.000000111 31 6 0.000000498 -0.000000420 0.000000204 32 1 -0.000000699 0.000000594 -0.000000255 33 1 0.000000183 0.000000498 -0.000000233 34 1 -0.000000085 -0.000000163 0.000000075 35 1 -0.000000991 -0.000000431 0.000000214 36 1 -0.000000293 0.000000087 -0.000000034 37 1 0.000000898 -0.000000127 0.000000044 38 1 0.000000938 -0.000000159 0.000000062 39 1 0.000000965 -0.000000298 0.000000126 40 1 -0.000000004 -0.000000377 0.000000177 41 1 -0.000000032 -0.000000240 0.000000110 42 1 -0.000000363 0.000000535 -0.000000233 43 1 0.000000030 0.000000582 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 Trust test= 0.00D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.11879825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94282 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 0.00000 0.00000 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26744 0.00000 0.00000 0.00000 0.00000 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00003 0.00003 -2.96710 D80 0.17257 0.00000 0.00000 0.00003 0.00003 0.17260 D81 0.19364 0.00000 0.00000 0.00003 0.00003 0.19366 D82 -2.94985 0.00000 0.00000 0.00003 0.00003 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.490228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190898 5.320776 7.767731 2 9 0 -0.083841 7.408601 1.301446 3 9 0 3.023846 10.139020 4.855567 4 8 0 2.705913 5.902439 5.080487 5 1 0 1.752992 5.744110 5.047657 6 7 0 4.790324 6.209158 1.518913 7 7 0 4.790075 8.214288 2.570610 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112507 9.178036 15.967690 11 6 0 4.855795 7.563835 1.424000 12 6 0 4.670867 6.022908 2.818365 13 6 0 4.425362 7.483146 4.851302 14 6 0 2.925400 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313788 7.389154 3.191946 17 6 0 0.638653 8.094496 2.203733 18 6 0 0.638891 9.495168 2.177020 19 6 0 1.427193 10.145337 3.095517 20 6 0 2.153032 9.479385 4.039607 21 6 0 2.572273 7.821418 6.510674 22 6 0 2.210265 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215271 6.443647 12.212630 27 6 0 0.857631 6.921035 13.464296 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622544 9.153152 12.534083 30 6 0 0.980658 8.665576 11.286985 31 6 0 0.188209 8.776317 14.918944 32 1 0 4.962248 8.086596 0.483652 33 1 0 4.574558 5.079707 3.334968 34 1 0 1.295443 6.306363 3.159606 35 1 0 -0.023149 10.010623 1.482521 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460683 5.391830 12.104707 39 1 0 0.813018 6.251917 14.317349 40 1 0 0.390583 10.204666 12.668829 41 1 0 1.034828 9.330056 10.431265 42 1 0 4.729542 8.509722 5.044911 43 1 0 5.000976 6.799667 5.480932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165633 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825978 5.024285 5.449543 4.138074 4.679069 7 N 6.491395 5.100488 3.470617 3.998482 4.632647 8 N 5.317806 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746691 4.761307 4.199634 4.222801 10 N 9.350052 14.772625 11.586176 11.713421 11.598236 11 C 7.237121 4.943594 4.665111 4.555450 5.105847 12 C 5.580275 5.179618 4.879062 2.998792 3.682590 13 C 4.263125 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744146 4.200557 2.863966 2.956004 23 C 1.696514 8.524890 6.629816 4.442438 4.359706 24 C 2.562703 8.665310 6.088161 4.896625 4.846888 25 C 3.993159 9.902546 7.084263 6.353099 6.278001 26 C 4.687197 11.030538 8.429300 7.306325 7.219095 27 C 6.065417 12.208973 9.442358 8.645342 8.545563 28 C 6.766600 12.375472 9.301525 9.129896 9.028252 29 C 6.313869 11.389230 8.105417 8.394263 8.303376 30 C 5.003750 10.120481 6.907155 7.009425 6.932581 31 C 8.190932 13.688715 10.543688 10.554300 10.444383 32 H 8.269701 5.156693 5.204179 5.567089 6.051174 33 H 5.038784 5.591033 5.505777 2.686180 3.366893 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298022 7.699152 5.220276 5.094003 38 H 4.398593 11.097900 8.805074 7.151992 7.071881 39 H 6.757445 13.097939 10.465306 9.435295 9.331056 40 H 7.149425 11.715821 8.245329 9.025123 8.935042 41 H 4.950277 9.396649 5.974866 6.570534 6.508303 42 H 4.901820 6.196343 2.366402 3.300646 4.063062 43 H 3.913197 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029609 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140808 2.837847 4.670261 12.080826 16 C 4.034567 3.626496 3.383942 5.632837 12.978986 17 C 4.610840 4.169323 4.327230 6.712188 13.826960 18 C 5.335294 4.362098 4.820890 6.961701 13.814766 19 C 5.412008 3.913241 4.400700 6.210333 12.999969 20 C 4.899346 3.272983 3.448522 5.075151 12.145067 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697833 5.793038 4.849858 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852586 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277924 10.434699 9.440923 3.712325 4.831186 27 C 12.596231 11.653713 10.710028 4.854141 3.507450 28 C 12.995053 11.841304 11.022350 5.056574 2.592704 29 C 12.139664 10.840690 10.125601 4.214261 3.511493 30 C 10.768601 9.523156 8.776191 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083699 34 H 3.862061 4.024867 3.517125 5.827887 13.201358 35 H 6.133676 5.251466 5.824783 7.895466 14.509353 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127155 10.485711 9.398080 4.066485 5.633199 39 H 13.402267 12.556024 11.561406 5.818867 3.484594 40 H 12.634968 11.193353 10.589006 4.856649 3.491354 41 H 10.162371 8.782751 8.145463 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627139 11.906991 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643648 3.527632 2.561685 1.397339 17 C 4.321327 4.574713 4.660743 3.838275 2.404175 18 C 4.698868 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578952 2.564514 3.640915 23 C 8.806893 7.218515 5.641422 4.738768 5.883237 24 C 8.974039 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050330 7.007732 6.153478 7.062420 26 C 11.441275 10.018502 8.097802 7.286557 8.287249 27 C 12.703040 11.343865 9.339612 8.545737 9.479464 28 C 12.959989 11.785372 9.625550 8.829254 9.615490 29 C 11.995010 10.981007 8.733582 7.926250 8.588411 30 C 10.654060 9.608271 7.394737 6.553239 7.256777 31 C 14.330735 13.194677 10.999235 10.223308 10.967828 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404450 3.747405 2.778408 2.175329 35 H 5.458415 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654528 7.955482 6.557265 5.689066 6.847424 38 H 11.415861 9.845796 8.110167 7.328406 8.435425 39 H 13.575847 12.131038 10.206419 9.435255 10.422353 40 H 12.383791 11.525605 9.208683 8.423845 8.950409 41 H 9.942341 9.061692 6.785484 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542737 5.742098 6.165858 5.524380 4.314034 23 C 6.509104 7.736560 8.338003 7.848757 6.698771 24 C 6.612696 7.740268 8.114289 7.460822 6.338335 25 C 7.918075 8.963334 9.218848 8.503297 7.447997 26 C 9.070636 10.160502 10.505116 9.842214 8.768889 27 C 10.293124 11.323659 11.579145 10.873459 9.851294 28 C 10.502780 11.427560 11.517008 10.733072 9.795342 29 C 9.532315 10.384466 10.362721 9.524621 8.637415 30 C 8.201822 9.107610 9.154042 8.336020 7.386558 31 C 11.862278 12.741443 12.770140 11.966734 11.077672 32 H 4.597014 4.653193 4.852111 4.853541 4.740925 33 H 3.998328 5.085272 6.027157 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368906 8.601703 9.281321 8.861151 7.728436 38 H 9.134998 10.296088 10.773657 10.186386 9.068258 39 H 11.194582 12.254191 12.567281 11.893924 10.855605 40 H 9.929286 10.678605 10.518702 9.629454 8.837179 41 H 7.500178 8.329217 8.265385 7.391335 6.490453 42 H 4.044320 4.998007 5.092085 4.169038 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942857 11.273785 33 H 4.648789 5.306276 6.699935 7.282975 8.733572 34 H 3.892987 4.636607 6.310908 6.641694 8.012571 35 H 6.067220 7.165133 9.292818 9.037001 10.083752 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199334 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627129 3.408401 41 H 4.473339 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890115 7.081460 43 H 2.828947 3.538335 5.256493 5.446294 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422079 13.663950 13.865459 12.852371 11.528238 33 H 9.589475 10.945745 11.504645 10.809028 9.434466 34 H 9.054420 10.332286 10.679867 9.820275 8.468723 35 H 11.375071 12.405009 12.283325 11.103566 9.947074 36 H 6.241204 7.311719 7.303597 6.217309 4.921501 37 H 2.892101 4.220926 5.258383 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245905 9.402216 9.547362 8.565577 7.282987 43 H 7.731369 8.995340 9.398641 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066842 4.876004 3.505430 0.000000 35 H 13.494652 5.436341 6.991739 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590160 10.691905 7.331813 7.063752 10.222196 38 H 4.581907 12.432684 9.311389 8.993248 11.677579 39 H 2.669250 14.558616 11.667731 11.168300 13.399994 40 H 2.672855 13.185783 11.440796 10.317018 11.195638 41 H 4.600288 10.766886 8.997366 7.879573 9.036731 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777102 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240908 0.000000 39 H 8.311503 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774534 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381372 10.315761 8.934401 43 H 3.403371 6.086126 7.641340 9.793941 9.193236 41 42 43 41 H 0.000000 42 H 6.583059 0.000000 43 H 6.829275 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410384 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159241411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709578657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2819 1294. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000000008 0.000000013 2 9 -0.000000480 -0.000000442 0.000000211 3 9 -0.000000706 0.000000180 -0.000000065 4 8 0.000000147 0.000000096 -0.000000064 5 1 0.000000226 -0.000000077 0.000000032 6 7 -0.000000245 0.000000559 -0.000000262 7 7 -0.000000545 0.000000543 -0.000000251 8 7 -0.000000265 0.000000519 -0.000000240 9 7 0.000000164 -0.000000051 0.000000009 10 7 0.000000517 -0.000000491 0.000000221 11 6 -0.000000473 0.000000578 -0.000000258 12 6 -0.000000029 0.000000529 -0.000000225 13 6 -0.000000179 0.000000456 -0.000000199 14 6 -0.000000071 0.000000220 -0.000000089 15 6 -0.000000350 -0.000000062 0.000000047 16 6 -0.000000310 -0.000000149 0.000000066 17 6 -0.000000545 -0.000000323 0.000000137 18 6 -0.000000829 -0.000000275 0.000000149 19 6 -0.000000877 -0.000000136 0.000000073 20 6 -0.000000660 0.000000025 0.000000007 21 6 -0.000000099 0.000000083 -0.000000064 22 6 0.000000149 0.000000015 0.000000017 23 6 0.000000661 -0.000000079 0.000000015 24 6 0.000000419 -0.000000138 0.000000076 25 6 0.000000447 -0.000000198 0.000000079 26 6 0.000000733 -0.000000215 0.000000057 27 6 0.000000739 -0.000000303 0.000000127 28 6 0.000000485 -0.000000355 0.000000147 29 6 0.000000209 -0.000000311 0.000000144 30 6 0.000000197 -0.000000272 0.000000103 31 6 0.000000497 -0.000000425 0.000000206 32 1 -0.000000701 0.000000594 -0.000000261 33 1 0.000000177 0.000000511 -0.000000226 34 1 -0.000000088 -0.000000165 0.000000080 35 1 -0.000001006 -0.000000436 0.000000216 36 1 -0.000000294 0.000000093 -0.000000037 37 1 0.000000901 -0.000000127 0.000000042 38 1 0.000000925 -0.000000158 0.000000060 39 1 0.000000959 -0.000000300 0.000000122 40 1 0.000000004 -0.000000379 0.000000176 41 1 -0.000000025 -0.000000238 0.000000111 42 1 -0.000000359 0.000000526 -0.000000241 43 1 0.000000030 0.000000589 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000010 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.14D-11 DEPred=-1.49D-12 R=-2.11D+01 Trust test=-2.11D+01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.13523554D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00003 -0.00003 -2.96713 D80 0.17260 -0.00000 0.00000 -0.00003 -0.00003 0.17256 D81 0.19366 -0.00000 0.00000 -0.00004 -0.00004 0.19363 D82 -2.94982 -0.00000 0.00000 -0.00004 -0.00004 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.701721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083849 7.408581 1.301457 3 9 0 3.023836 10.139020 4.855565 4 8 0 2.705928 5.902438 5.080488 5 1 0 1.753008 5.744103 5.047657 6 7 0 4.790331 6.209169 1.518910 7 7 0 4.790071 8.214299 2.570606 8 7 0 4.681794 7.206347 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112506 9.178044 15.967687 11 6 0 4.855793 7.563847 1.423996 12 6 0 4.670878 6.022918 2.818362 13 6 0 4.425366 7.483156 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135560 16 6 0 1.313788 7.389144 3.191952 17 6 0 0.638645 8.094481 2.203741 18 6 0 0.638873 9.495153 2.177028 19 6 0 1.427175 10.145327 3.095522 20 6 0 2.153022 9.479380 4.039608 21 6 0 2.572278 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215227 6.443639 12.212621 27 6 0 0.857587 6.921030 13.464287 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622585 9.153161 12.534088 30 6 0 0.980698 8.665583 11.286990 31 6 0 0.188210 8.776322 14.918941 32 1 0 4.962241 8.086608 0.483648 33 1 0 4.574576 5.079717 3.334966 34 1 0 1.295449 6.306352 3.159612 35 1 0 -0.023174 10.010604 1.482532 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605297 10.009649 38 1 0 1.460604 5.391814 12.104694 39 1 0 0.812941 6.251906 14.317333 40 1 0 0.390657 10.204681 12.668839 41 1 0 1.034899 9.330068 10.431277 42 1 0 4.729541 8.509734 5.044908 43 1 0 5.000986 6.799681 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825982 5.024291 5.449541 4.138074 4.679068 7 N 6.491399 5.100492 3.470615 3.998482 4.632645 8 N 5.317811 5.237395 3.644847 2.866386 3.636323 9 N 2.607648 7.746683 4.761307 4.199634 4.222803 10 N 9.350053 14.772614 11.586172 11.713422 11.598239 11 C 7.237125 4.943601 4.665109 4.555451 5.105846 12 C 5.580280 5.179623 4.879061 2.998793 3.682589 13 C 4.263131 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518476 17 C 6.407882 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825742 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956005 23 C 1.696514 8.524877 6.629816 4.442439 4.359704 24 C 2.562703 8.665299 6.088161 4.896626 4.846888 25 C 3.993160 9.902534 7.084262 6.353100 6.278002 26 C 4.687197 11.030513 8.429305 7.306326 7.219091 27 C 6.065418 12.208949 9.442361 8.645344 8.545560 28 C 6.766602 12.375461 9.301521 9.129897 9.028254 29 C 6.313871 11.389232 8.105408 8.394263 8.303383 30 C 5.003752 10.120484 6.907146 7.009426 6.932589 31 C 8.190934 13.688704 10.543684 10.554301 10.444386 32 H 8.269704 5.156700 5.204178 5.567089 6.051172 33 H 5.038790 5.591037 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148643 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629880 37 H 2.431806 9.298008 7.699152 5.220276 5.094001 38 H 4.398594 11.097865 8.805085 7.151995 7.071872 39 H 6.757446 13.097907 10.465313 9.435297 9.331049 40 H 7.149426 11.715832 8.245314 9.025123 8.935053 41 H 4.950278 9.396666 5.974850 6.570534 6.508317 42 H 4.901826 6.196344 2.366401 3.300646 4.063061 43 H 3.913207 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034571 3.626499 3.383944 5.632832 12.978979 17 C 4.610845 4.169326 4.327232 6.712181 13.826950 18 C 5.335299 4.362101 4.820892 6.961693 13.814753 19 C 5.412011 3.913243 4.400701 6.210327 12.999958 20 C 4.899347 3.272984 3.448522 5.075147 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838786 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369646 2.435455 5.388488 26 C 11.277934 10.434711 9.440936 3.712327 4.831187 27 C 12.596240 11.653722 10.710040 4.854143 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139660 10.840681 10.125593 4.214258 3.511493 30 C 10.768597 9.523147 8.776183 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862066 4.024869 3.517127 5.827882 13.201354 35 H 6.133683 5.251470 5.824786 7.895456 14.509336 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218663 8.870246 7.696735 3.344740 7.698457 38 H 11.127173 10.485733 9.398104 4.066491 5.633198 39 H 13.402280 12.556040 11.561423 5.818869 3.484595 40 H 12.634959 11.193336 10.588991 4.856645 3.491354 41 H 10.162360 8.782733 8.145445 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242777 2.081802 4.627144 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321332 4.574717 4.660745 3.838275 2.404175 18 C 4.698874 5.359551 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767767 5.515051 3.578955 2.564514 3.640911 23 C 8.806897 7.218521 5.641428 4.738769 5.883232 24 C 8.974042 7.624609 5.689303 4.788990 5.792464 25 C 10.328738 9.050334 7.007736 6.153478 7.062416 26 C 11.441285 10.018515 8.097818 7.286561 8.287242 27 C 12.703049 11.343875 9.339625 8.545740 9.479457 28 C 12.959990 11.785375 9.625552 8.829253 9.615485 29 C 11.995003 10.981003 8.733573 7.926246 8.588407 30 C 10.654053 9.608266 7.394728 6.553235 7.256774 31 C 14.330735 13.194679 10.999236 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404454 3.747407 2.778408 2.175329 35 H 5.458422 6.302397 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557271 5.689066 6.847419 38 H 11.415881 9.845817 8.110195 7.328415 8.435418 39 H 13.575860 12.131053 10.206439 9.435260 10.422345 40 H 12.383777 11.525595 9.208665 8.423839 8.950407 41 H 9.942327 9.061680 6.785463 5.939900 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542732 5.742092 6.165851 5.524375 4.314031 23 C 6.509096 7.736549 8.337992 7.848749 6.698767 24 C 6.612689 7.740258 8.114278 7.460815 6.338331 25 C 7.918068 8.963324 9.218837 8.503288 7.447992 26 C 9.070621 10.160483 10.505096 9.842201 8.768883 27 C 10.293110 11.323640 11.579125 10.873445 9.851288 28 C 10.502773 11.427550 11.516996 10.733061 9.795336 29 C 9.532315 10.384466 10.362717 9.524615 8.637409 30 C 8.201823 9.107611 9.154039 8.336015 7.386552 31 C 11.862271 12.741433 12.770127 11.966723 11.077665 32 H 4.597018 4.653199 4.852117 4.853545 4.740926 33 H 3.998331 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368896 8.601692 9.281309 8.861143 7.728431 38 H 9.134980 10.296062 10.773633 10.186373 9.068254 39 H 11.194564 12.254166 12.567257 11.893909 10.855599 40 H 9.929291 10.678611 10.518704 9.629450 8.837172 41 H 7.500186 8.329228 8.265392 7.391335 6.490448 42 H 4.044322 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726914 9.826878 9.942859 11.273787 33 H 4.648790 5.306280 6.699942 7.282980 8.733576 34 H 3.892985 4.636603 6.310900 6.641687 8.012565 35 H 6.067217 7.165125 9.292804 9.036988 10.083738 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199342 4.841626 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188695 5.904566 4.627129 3.408401 41 H 4.473330 3.765975 4.049547 2.664149 2.147983 42 H 2.697413 3.880050 6.081440 5.890120 7.081464 43 H 2.828948 3.538341 5.256504 5.446302 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422088 13.663957 13.865459 12.852363 11.528231 33 H 9.589488 10.945756 11.504649 10.809025 9.434463 34 H 9.054405 10.332273 10.679862 9.820278 8.468726 35 H 11.375046 12.404985 12.283310 11.103562 9.947072 36 H 6.241208 7.311722 7.303595 6.217302 4.921494 37 H 2.892099 4.220926 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245924 9.402231 9.547363 8.565565 7.282974 43 H 7.731392 8.995359 9.398646 8.628808 7.304428 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876008 3.505433 0.000000 35 H 13.494636 5.436349 6.991743 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885843 37 H 6.590165 10.691908 7.331819 7.063743 10.222182 38 H 4.581906 12.432702 9.311410 8.993228 11.677548 39 H 2.669250 14.558628 11.667747 11.168282 13.399963 40 H 2.672855 13.185769 11.440788 10.317026 11.195641 41 H 4.600288 10.766871 8.997356 7.879584 9.036740 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777106 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589301 2.240897 0.000000 39 H 8.311508 4.674706 2.460691 0.000000 40 H 6.547353 6.311444 4.962533 4.303520 0.000000 41 H 4.118537 4.774542 4.300161 4.962437 2.487304 42 H 2.700718 7.058691 8.381405 10.315785 8.934377 43 H 3.403369 6.086136 7.641378 9.793969 9.193216 41 42 43 41 H 0.000000 42 H 6.583031 0.000000 43 H 6.829250 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159494866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709832396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000032 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3228 367. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 0.000000019 -0.000000041 2 9 -0.000000493 -0.000000443 0.000000205 3 9 -0.000000735 0.000000177 -0.000000091 4 8 0.000000208 0.000000136 -0.000000046 5 1 0.000000183 -0.000000072 0.000000033 6 7 -0.000000186 0.000000546 -0.000000225 7 7 -0.000000513 0.000000573 -0.000000232 8 7 -0.000000212 0.000000531 -0.000000227 9 7 0.000000130 -0.000000087 0.000000072 10 7 0.000000518 -0.000000499 0.000000215 11 6 -0.000000549 0.000000553 -0.000000241 12 6 -0.000000102 0.000000517 -0.000000262 13 6 -0.000000154 0.000000490 -0.000000226 14 6 -0.000000149 0.000000061 -0.000000050 15 6 -0.000000365 0.000000076 -0.000000029 16 6 -0.000000308 -0.000000184 0.000000083 17 6 -0.000000543 -0.000000277 0.000000148 18 6 -0.000000836 -0.000000333 0.000000137 19 6 -0.000000864 -0.000000128 0.000000106 20 6 -0.000000632 -0.000000005 0.000000013 21 6 -0.000000068 0.000000092 0.000000012 22 6 0.000000198 -0.000000008 -0.000000051 23 6 0.000000667 -0.000000084 0.000000052 24 6 0.000000426 -0.000000089 0.000000011 25 6 0.000000454 -0.000000191 0.000000075 26 6 0.000000725 -0.000000196 0.000000105 27 6 0.000000765 -0.000000293 0.000000105 28 6 0.000000488 -0.000000348 0.000000136 29 6 0.000000198 -0.000000351 0.000000129 30 6 0.000000174 -0.000000250 0.000000131 31 6 0.000000500 -0.000000423 0.000000196 32 1 -0.000000698 0.000000595 -0.000000258 33 1 0.000000186 0.000000501 -0.000000242 34 1 -0.000000084 -0.000000171 0.000000072 35 1 -0.000000999 -0.000000418 0.000000198 36 1 -0.000000292 0.000000082 -0.000000033 37 1 0.000000898 -0.000000130 0.000000048 38 1 0.000000944 -0.000000163 0.000000060 39 1 0.000000968 -0.000000299 0.000000127 40 1 -0.000000005 -0.000000384 0.000000175 41 1 -0.000000036 -0.000000247 0.000000114 42 1 -0.000000366 0.000000542 -0.000000229 43 1 0.000000024 0.000000581 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000999 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 202 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.64D-11 DEPred=-2.70D-12 R= 9.76D+00 Trust test= 9.76D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.19058624D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00006 0.19369 D82 -2.94986 0.00000 0.00000 0.00006 0.00006 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.706641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190893 5.320776 7.767731 2 9 0 -0.083837 7.408612 1.301439 3 9 0 3.023852 10.139019 4.855568 4 8 0 2.705904 5.902440 5.080486 5 1 0 1.752982 5.744114 5.047656 6 7 0 4.790320 6.209152 1.518915 7 7 0 4.790078 8.214281 2.570613 8 7 0 4.681789 7.206330 3.464343 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112507 9.178032 15.967693 11 6 0 4.855796 7.563829 1.424002 12 6 0 4.670861 6.022901 2.818367 13 6 0 4.425359 7.483141 4.851303 14 6 0 2.925395 7.294826 5.180925 15 6 0 2.069769 8.089620 4.135555 16 6 0 1.313788 7.389160 3.191942 17 6 0 0.638658 8.094504 2.203728 18 6 0 0.638901 9.495176 2.177015 19 6 0 1.427204 10.145343 3.095514 20 6 0 2.153038 9.479388 4.039606 21 6 0 2.572269 7.821419 6.510674 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215296 6.443651 12.212635 27 6 0 0.857656 6.921038 13.464302 28 6 0 0.557678 8.280369 13.629495 29 6 0 0.622521 9.153146 12.534080 30 6 0 0.980635 8.665572 11.286982 31 6 0 0.188210 8.776314 14.918946 32 1 0 4.962252 8.086589 0.483655 33 1 0 4.574548 5.079701 3.334969 34 1 0 1.295439 6.306369 3.159602 35 1 0 -0.023135 10.010634 1.482514 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460729 5.391839 12.104715 39 1 0 0.813063 6.251923 14.317357 40 1 0 0.390541 10.204656 12.668823 41 1 0 1.034786 9.330049 10.431259 42 1 0 4.729542 8.509716 5.044914 43 1 0 5.000969 6.799660 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165639 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578996 0.966543 0.000000 6 N 6.825975 5.024281 5.449544 4.138073 4.679070 7 N 6.491392 5.100486 3.470619 3.998482 4.632648 8 N 5.317803 5.237391 3.644850 2.866386 3.636326 9 N 2.607649 7.746696 4.761308 4.199633 4.222801 10 N 9.350051 14.772633 11.586179 11.713420 11.598234 11 C 7.237118 4.943591 4.665112 4.555450 5.105848 12 C 5.580271 5.179616 4.879063 2.998792 3.682591 13 C 4.263122 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407896 1.344088 4.111137 4.165860 3.854086 18 C 7.147754 2.375444 3.643785 5.060671 4.853063 19 C 6.759384 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669616 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524898 6.629816 4.442438 4.359707 24 C 2.562702 8.665317 6.088161 4.896624 4.846888 25 C 3.993159 9.902553 7.084264 6.353098 6.278000 26 C 4.687196 11.030553 8.429297 7.306324 7.219098 27 C 6.065417 12.208987 9.442356 8.645341 8.545565 28 C 6.766599 12.375479 9.301526 9.129895 9.028251 29 C 6.313868 11.389230 8.105423 8.394262 8.303372 30 C 5.003749 10.120480 6.907160 7.009425 6.932577 31 C 8.190931 13.688722 10.543690 10.554299 10.444382 32 H 8.269699 5.156689 5.204180 5.567089 6.051175 33 H 5.038780 5.591031 5.505778 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148659 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298030 7.699152 5.220276 5.094005 38 H 4.398593 11.097920 8.805067 7.151990 7.071887 39 H 6.757445 13.097958 10.465303 9.435294 9.331060 40 H 7.149424 11.715815 8.245337 9.025122 8.935036 41 H 4.950276 9.396640 5.974876 6.570533 6.508296 42 H 4.901817 6.196342 2.366403 3.300646 4.063062 43 H 3.913191 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670263 12.080830 16 C 4.034564 3.626495 3.383941 5.632840 12.978990 17 C 4.610837 4.169321 4.327229 6.712192 13.826967 18 C 5.335291 4.362096 4.820889 6.961706 13.814774 19 C 5.412007 3.913240 4.400699 6.210337 12.999976 20 C 4.899345 3.272983 3.448522 5.075153 12.145072 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957143 6.838777 2.308628 7.765166 24 C 8.852583 7.979641 7.010175 1.343711 6.858037 25 C 10.272612 9.277845 8.369640 2.435455 5.388488 26 C 11.277918 10.434692 9.440914 3.712323 4.831186 27 C 12.596225 11.653707 10.710022 4.854140 3.507450 28 C 12.995052 11.841304 11.022349 5.056574 2.592704 29 C 12.139667 10.840696 10.125605 4.214262 3.511493 30 C 10.768604 9.523162 8.776195 2.830233 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517124 5.827890 13.201361 35 H 6.133673 5.251463 5.824781 7.895471 14.509363 36 H 6.190330 4.678733 4.164563 2.552755 9.713809 37 H 9.218655 8.870239 7.696727 3.344740 7.698449 38 H 11.127144 10.485697 9.398065 4.066482 5.633199 39 H 13.402259 12.556015 11.561395 5.818865 3.484594 40 H 12.634974 11.193363 10.589015 4.856652 3.491354 41 H 10.162377 8.782762 8.145473 2.467481 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966586 43 H 4.011318 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962567 3.643647 3.527631 2.561685 1.397339 17 C 4.321324 4.574711 4.660743 3.838275 2.404175 18 C 4.698865 5.359545 5.053451 4.369562 2.803364 19 C 4.605802 5.252871 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640916 23 C 8.806890 7.218511 5.641418 4.738768 5.883240 24 C 8.974037 7.624602 5.689295 4.788989 5.792470 25 C 10.328735 9.050327 7.007729 6.153478 7.062423 26 C 11.441269 10.018495 8.097792 7.286555 8.287252 27 C 12.703035 11.343858 9.339604 8.545735 9.479468 28 C 12.959989 11.785370 9.625549 8.829254 9.615493 29 C 11.995014 10.981010 8.733587 7.926252 8.588413 30 C 10.654064 9.608273 7.394743 6.553241 7.256778 31 C 14.330735 13.194675 10.999234 10.223309 10.967831 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302390 6.125852 5.454145 3.887052 36 H 5.843323 5.217542 2.930566 2.194422 2.681881 37 H 9.654525 7.955478 6.557261 5.689066 6.847427 38 H 11.415850 9.845783 8.110151 7.328402 8.435429 39 H 13.575839 12.131029 10.206408 9.435253 10.422358 40 H 12.383799 11.525611 9.208692 8.423848 8.950411 41 H 9.942350 9.061699 6.785496 5.939911 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165861 5.524383 4.314036 23 C 6.509109 7.736567 8.338010 7.848762 6.698774 24 C 6.612701 7.740273 8.114295 7.460827 6.338338 25 C 7.918080 8.963341 9.218855 8.503302 7.448000 26 C 9.070644 10.160514 10.505127 9.842221 8.768892 27 C 10.293132 11.323670 11.579157 10.873467 9.851297 28 C 10.502784 11.427566 11.517016 10.733078 9.795346 29 C 9.532315 10.384467 10.362723 9.524625 8.637419 30 C 8.201822 9.107610 9.154043 8.336023 7.386561 31 C 11.862282 12.741450 12.770148 11.966741 11.077676 32 H 4.597012 4.653190 4.852108 4.853539 4.740924 33 H 3.998327 5.085271 6.027155 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368911 8.601711 9.281328 8.861157 7.728439 38 H 9.135009 10.296103 10.773671 10.186394 9.068260 39 H 11.194592 12.254205 12.567296 11.893933 10.855609 40 H 9.929284 10.678602 10.518702 9.629457 8.837183 41 H 7.500173 8.329211 8.265381 7.391336 6.490456 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021944 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544527 4.959170 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306275 6.699931 7.282971 8.733568 34 H 3.892987 4.636609 6.310913 6.641698 8.012575 35 H 6.067221 7.165137 9.292826 9.037009 10.083761 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199329 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954320 6.188701 5.904560 4.627130 3.408401 41 H 4.473344 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081429 5.890111 7.081457 43 H 2.828946 3.538332 5.256486 5.446289 6.767961 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422073 13.663946 13.865459 12.852376 11.528242 33 H 9.589467 10.945738 11.504642 10.809029 9.434468 34 H 9.054428 10.332294 10.679870 9.820274 8.468721 35 H 11.375086 12.405024 12.283335 11.103570 9.947077 36 H 6.241201 7.311717 7.303599 6.217313 4.921506 37 H 2.892103 4.220926 5.258380 5.288541 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245894 9.402207 9.547361 8.565584 7.282994 43 H 7.731355 8.995328 9.398637 8.628822 7.304444 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066845 4.876002 3.505428 0.000000 35 H 13.494662 5.436336 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590158 10.691903 7.331809 7.063757 10.222205 38 H 4.581907 12.432674 9.311376 8.993260 11.677597 39 H 2.669250 14.558609 11.667722 11.168310 13.400013 40 H 2.672855 13.185791 11.440800 10.317014 11.195637 41 H 4.600288 10.766894 8.997372 7.879567 9.036727 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589284 2.240915 0.000000 39 H 8.311499 4.674709 2.460692 0.000000 40 H 6.547372 6.311430 4.962533 4.303520 0.000000 41 H 4.118560 4.774529 4.300161 4.962437 2.487305 42 H 2.700721 7.058680 8.381353 10.315748 8.934414 43 H 3.403372 6.086119 7.641317 9.793924 9.193247 41 42 43 41 H 0.000000 42 H 6.583075 0.000000 43 H 6.829289 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159055259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709392341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000051 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2388 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1760 1273. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000000017 0.000000026 2 9 -0.000000477 -0.000000444 0.000000209 3 9 -0.000000719 0.000000159 -0.000000078 4 8 0.000000111 0.000000074 -0.000000072 5 1 0.000000256 -0.000000077 0.000000031 6 7 -0.000000274 0.000000557 -0.000000283 7 7 -0.000000557 0.000000528 -0.000000259 8 7 -0.000000292 0.000000505 -0.000000248 9 7 0.000000179 -0.000000052 -0.000000035 10 7 0.000000512 -0.000000485 0.000000232 11 6 -0.000000438 0.000000602 -0.000000267 12 6 0.000000004 0.000000538 -0.000000199 13 6 -0.000000178 0.000000439 -0.000000182 14 6 -0.000000047 0.000000281 -0.000000081 15 6 -0.000000348 -0.000000090 0.000000073 16 6 -0.000000303 -0.000000131 0.000000068 17 6 -0.000000552 -0.000000359 0.000000127 18 6 -0.000000829 -0.000000254 0.000000150 19 6 -0.000000864 -0.000000123 0.000000076 20 6 -0.000000652 0.000000038 0.000000024 21 6 -0.000000119 0.000000081 -0.000000082 22 6 0.000000136 0.000000045 0.000000024 23 6 0.000000656 -0.000000080 0.000000001 24 6 0.000000419 -0.000000141 0.000000114 25 6 0.000000443 -0.000000187 0.000000071 26 6 0.000000735 -0.000000225 0.000000062 27 6 0.000000718 -0.000000248 0.000000155 28 6 0.000000477 -0.000000344 0.000000168 29 6 0.000000207 -0.000000332 0.000000188 30 6 0.000000195 -0.000000266 0.000000115 31 6 0.000000525 -0.000000463 0.000000118 32 1 -0.000000703 0.000000592 -0.000000264 33 1 0.000000172 0.000000518 -0.000000220 34 1 -0.000000090 -0.000000165 0.000000083 35 1 -0.000001015 -0.000000438 0.000000217 36 1 -0.000000293 0.000000083 -0.000000043 37 1 0.000000900 -0.000000137 0.000000045 38 1 0.000000923 -0.000000161 0.000000058 39 1 0.000000962 -0.000000298 0.000000106 40 1 0.000000009 -0.000000394 0.000000167 41 1 -0.000000022 -0.000000240 0.000000109 42 1 -0.000000357 0.000000516 -0.000000247 43 1 0.000000030 0.000000597 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001015 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 Search for a local minimum. Step number 203 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.36D-11 DEPred=-6.71D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.69098218D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92978 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00005 -0.00005 -2.96713 D80 0.17262 -0.00000 0.00000 -0.00005 -0.00005 0.17257 D81 0.19369 -0.00000 0.00000 -0.00005 -0.00005 0.19364 D82 -2.94980 -0.00000 0.00000 -0.00005 -0.00005 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.853683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083848 7.408586 1.301455 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753004 5.744104 5.047657 6 7 0 4.790329 6.209166 1.518910 7 7 0 4.790072 8.214296 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178042 15.967688 11 6 0 4.855794 7.563844 1.423997 12 6 0 4.670875 6.022915 2.818362 13 6 0 4.425365 7.483153 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313787 7.389147 3.191950 17 6 0 0.638646 8.094485 2.203739 18 6 0 0.638877 9.495157 2.177027 19 6 0 1.427180 10.145330 3.095521 20 6 0 2.153025 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215238 6.443641 12.212623 27 6 0 0.857598 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622574 9.153158 12.534086 30 6 0 0.980688 8.665581 11.286989 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962244 8.086605 0.483649 33 1 0 4.574571 5.079714 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023169 10.010609 1.482531 36 1 0 2.585217 8.898027 6.640207 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460624 5.391818 12.104697 39 1 0 0.812960 6.251909 14.317337 40 1 0 0.390638 10.204677 12.668836 41 1 0 1.034881 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044908 43 1 0 5.000984 6.799677 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024291 5.449541 4.138075 4.679068 7 N 6.491398 5.100492 3.470616 3.998482 4.632646 8 N 5.317810 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586173 11.713422 11.598238 11 C 7.237124 4.943601 4.665110 4.555451 5.105846 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407885 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442439 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353100 6.278001 26 C 4.687197 11.030519 8.429304 7.306326 7.219092 27 C 6.065418 12.208954 9.442361 8.645343 8.545560 28 C 6.766601 12.375462 9.301522 9.129897 9.028253 29 C 6.313870 11.389231 8.105411 8.394263 8.303381 30 C 5.003751 10.120483 6.907149 7.009426 6.932587 31 C 8.190933 13.688705 10.543685 10.554300 10.444385 32 H 8.269704 5.156700 5.204178 5.567090 6.051173 33 H 5.038788 5.591036 5.505775 2.686180 3.366892 34 H 4.796665 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398593 11.097873 8.805082 7.151994 7.071874 39 H 6.757445 13.097914 10.465311 9.435297 9.331051 40 H 7.149426 11.715828 8.245318 9.025123 8.935050 41 H 4.950278 9.396661 5.974855 6.570534 6.508313 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913204 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125964 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632833 12.978980 17 C 4.610845 4.169326 4.327232 6.712182 13.826952 18 C 5.335298 4.362101 4.820892 6.961694 13.814755 19 C 5.412011 3.913243 4.400701 6.210329 12.999960 20 C 4.899347 3.272984 3.448522 5.075148 12.145061 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712326 4.831186 27 C 12.596238 11.653720 10.710037 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523150 8.776185 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862066 4.024869 3.517127 5.827883 13.201354 35 H 6.133682 5.251470 5.824786 7.895458 14.509339 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485727 9.398098 4.066490 5.633198 39 H 13.402277 12.556036 11.561419 5.818869 3.484594 40 H 12.634961 11.193340 10.588995 4.856646 3.491354 41 H 10.162363 8.782738 8.145450 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321332 4.574717 4.660745 3.838275 2.404175 18 C 4.698873 5.359550 5.053452 4.369562 2.803364 19 C 4.605807 5.252873 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510355 1.473170 2.442461 22 C 6.767767 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959990 11.785374 9.625552 8.829253 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654055 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404454 3.747407 2.778408 2.175329 35 H 5.458422 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415876 9.845812 8.110188 7.328412 8.435420 39 H 13.575857 12.131049 10.206434 9.435259 10.422347 40 H 12.383781 11.525598 9.208670 8.423840 8.950407 41 H 9.942331 9.061684 6.785468 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542733 5.742093 6.165853 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848751 6.698768 24 C 6.612691 7.740260 8.114281 7.460816 6.338332 25 C 7.918069 8.963326 9.218839 8.503290 7.447993 26 C 9.070625 10.160487 10.505100 9.842204 8.768885 27 C 10.293113 11.323644 11.579130 10.873448 9.851289 28 C 10.502774 11.427552 11.516998 10.733063 9.795337 29 C 9.532314 10.384465 10.362717 9.524616 8.637410 30 C 8.201822 9.107610 9.154039 8.336016 7.386553 31 C 11.862272 12.741435 12.770129 11.966725 11.077666 32 H 4.597018 4.653199 4.852117 4.853545 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368899 8.601694 9.281312 8.861145 7.728432 38 H 9.134984 10.296068 10.773638 10.186376 9.068255 39 H 11.194568 12.254171 12.567262 11.893912 10.855600 40 H 9.929289 10.678608 10.518703 9.629450 8.837174 41 H 7.500183 8.329225 8.265389 7.391335 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699940 7.282979 8.733575 34 H 3.892985 4.636603 6.310902 6.641689 8.012566 35 H 6.067217 7.165127 9.292807 9.036991 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049546 2.664149 2.147983 42 H 2.697413 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256501 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852366 11.528233 33 H 9.589484 10.945754 11.504648 10.809026 9.434464 34 H 9.054409 10.332276 10.679863 9.820277 8.468724 35 H 11.375052 12.404990 12.283312 11.103562 9.947071 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245919 9.402227 9.547363 8.565568 7.282978 43 H 7.731386 8.995355 9.398645 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066837 4.876009 3.505432 0.000000 35 H 13.494639 5.436349 6.991742 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885843 37 H 6.590164 10.691907 7.331818 7.063745 10.222185 38 H 4.581906 12.432698 9.311405 8.993232 11.677555 39 H 2.669250 14.558626 11.667743 11.168286 13.399970 40 H 2.672855 13.185773 11.440790 10.317023 11.195639 41 H 4.600288 10.766875 8.997359 7.879581 9.036737 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783030 4.400329 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311441 4.962533 4.303520 0.000000 41 H 4.118541 4.774540 4.300161 4.962437 2.487304 42 H 2.700719 7.058689 8.381397 10.315779 8.934383 43 H 3.403370 6.086133 7.641369 9.793962 9.193222 41 42 43 41 H 0.000000 42 H 6.583038 0.000000 43 H 6.829256 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159331603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709669090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000043 -0.000026 0.000015 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2889 841. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 0.000000020 -0.000000051 2 9 -0.000000491 -0.000000438 0.000000210 3 9 -0.000000714 0.000000199 -0.000000071 4 8 0.000000226 0.000000157 -0.000000039 5 1 0.000000163 -0.000000083 0.000000033 6 7 -0.000000174 0.000000547 -0.000000229 7 7 -0.000000510 0.000000557 -0.000000226 8 7 -0.000000201 0.000000546 -0.000000230 9 7 0.000000136 -0.000000056 0.000000043 10 7 0.000000521 -0.000000503 0.000000205 11 6 -0.000000561 0.000000553 -0.000000234 12 6 -0.000000114 0.000000526 -0.000000260 13 6 -0.000000163 0.000000490 -0.000000234 14 6 -0.000000143 0.000000082 -0.000000053 15 6 -0.000000389 0.000000059 -0.000000066 16 6 -0.000000297 -0.000000172 0.000000102 17 6 -0.000000525 -0.000000239 0.000000165 18 6 -0.000000828 -0.000000331 0.000000154 19 6 -0.000000897 -0.000000171 0.000000066 20 6 -0.000000655 -0.000000031 -0.000000004 21 6 -0.000000056 0.000000085 -0.000000005 22 6 0.000000195 -0.000000014 -0.000000032 23 6 0.000000671 -0.000000125 0.000000053 24 6 0.000000426 -0.000000084 -0.000000005 25 6 0.000000452 -0.000000195 0.000000095 26 6 0.000000718 -0.000000211 0.000000141 27 6 0.000000760 -0.000000265 0.000000105 28 6 0.000000481 -0.000000344 0.000000170 29 6 0.000000192 -0.000000365 0.000000164 30 6 0.000000171 -0.000000217 0.000000122 31 6 0.000000508 -0.000000433 0.000000164 32 1 -0.000000697 0.000000592 -0.000000256 33 1 0.000000188 0.000000494 -0.000000243 34 1 -0.000000085 -0.000000162 0.000000070 35 1 -0.000000985 -0.000000427 0.000000211 36 1 -0.000000293 0.000000081 -0.000000029 37 1 0.000000896 -0.000000139 0.000000057 38 1 0.000000947 -0.000000168 0.000000053 39 1 0.000000970 -0.000000300 0.000000118 40 1 -0.000000004 -0.000000382 0.000000167 41 1 -0.000000034 -0.000000246 0.000000103 42 1 -0.000000367 0.000000538 -0.000000228 43 1 0.000000028 0.000000578 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000017 Search for a local minimum. Step number 204 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 7.28D-12 DEPred=-4.85D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.17278085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00005 0.00005 -2.96707 D80 0.17257 0.00000 0.00000 0.00005 0.00005 0.17262 D81 0.19364 0.00000 0.00000 0.00006 0.00006 0.19369 D82 -2.94985 0.00000 0.00000 0.00006 0.00006 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.160843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320776 7.767731 2 9 0 -0.083836 7.408616 1.301438 3 9 0 3.023854 10.139019 4.855569 4 8 0 2.705901 5.902440 5.080486 5 1 0 1.752979 5.744115 5.047656 6 7 0 4.790318 6.209150 1.518915 7 7 0 4.790079 8.214279 2.570613 8 7 0 4.681788 7.206328 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112508 9.178031 15.967693 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670859 6.022900 2.818367 13 6 0 4.425358 7.483139 4.851304 14 6 0 2.925394 7.294825 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389162 3.191942 17 6 0 0.638660 8.094507 2.203727 18 6 0 0.638904 9.495179 2.177015 19 6 0 1.427207 10.145345 3.095514 20 6 0 2.153040 9.479389 4.039605 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215304 6.443652 12.212636 27 6 0 0.857664 6.921040 13.464303 28 6 0 0.557677 8.280369 13.629496 29 6 0 0.622513 9.153145 12.534079 30 6 0 0.980628 8.665571 11.286980 31 6 0 0.188209 8.776313 14.918946 32 1 0 4.962254 8.086588 0.483655 33 1 0 4.574545 5.079699 3.334969 34 1 0 1.295438 6.306371 3.159602 35 1 0 -0.023131 10.010638 1.482513 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460743 5.391841 12.104717 39 1 0 0.813076 6.251926 14.317360 40 1 0 0.390527 10.204654 12.668821 41 1 0 1.034773 9.330047 10.431257 42 1 0 4.729543 8.509713 5.044914 43 1 0 5.000968 6.799657 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578996 0.966543 0.000000 6 N 6.825974 5.024281 5.449544 4.138073 4.679070 7 N 6.491392 5.100486 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746696 4.761308 4.199633 4.222800 10 N 9.350050 14.772633 11.586180 11.713420 11.598233 11 C 7.237118 4.943591 4.665112 4.555450 5.105849 12 C 5.580271 5.179615 4.879063 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536471 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147756 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629816 4.442438 4.359707 24 C 2.562702 8.665319 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084264 6.353098 6.278000 26 C 4.687196 11.030557 8.429296 7.306324 7.219099 27 C 6.065417 12.208991 9.442356 8.645341 8.545565 28 C 6.766599 12.375480 9.301527 9.129895 9.028250 29 C 6.313868 11.389229 8.105424 8.394262 8.303370 30 C 5.003749 10.120478 6.907162 7.009425 6.932575 31 C 8.190931 13.688723 10.543691 10.554299 10.444381 32 H 8.269699 5.156689 5.204180 5.567089 6.051175 33 H 5.038779 5.591030 5.505777 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298033 7.699152 5.220277 5.094005 38 H 4.398593 11.097926 8.805065 7.151990 7.071889 39 H 6.757445 13.097963 10.465301 9.435294 9.331061 40 H 7.149423 11.715812 8.245340 9.025122 8.935034 41 H 4.950276 9.396636 5.974879 6.570533 6.508293 42 H 4.901816 6.196342 2.366403 3.300646 4.063062 43 H 3.913189 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626495 3.383941 5.632841 12.978990 17 C 4.610836 4.169321 4.327228 6.712193 13.826968 18 C 5.335290 4.362096 4.820888 6.961706 13.814775 19 C 5.412006 3.913240 4.400699 6.210338 12.999977 20 C 4.899345 3.272983 3.448522 5.075153 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765165 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388487 26 C 11.277916 10.434690 9.440912 3.712323 4.831186 27 C 12.596224 11.653705 10.710020 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592703 29 C 12.139668 10.840697 10.125607 4.214263 3.511493 30 C 10.768605 9.523164 8.776197 2.830234 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517124 5.827890 13.201361 35 H 6.133672 5.251463 5.824781 7.895472 14.509364 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127141 10.485694 9.398061 4.066481 5.633199 39 H 13.402257 12.556013 11.561393 5.818865 3.484594 40 H 12.634976 11.193366 10.589018 4.856653 3.491354 41 H 10.162379 8.782766 8.145476 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974037 7.624601 5.689294 4.788989 5.792471 25 C 10.328735 9.050327 7.007729 6.153478 7.062424 26 C 11.441267 10.018493 8.097790 7.286554 8.287253 27 C 12.703034 11.343857 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995016 10.981011 8.733589 7.926253 8.588413 30 C 10.654065 9.608275 7.394745 6.553242 7.256778 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302389 6.125852 5.454144 3.887051 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415847 9.845780 8.110146 7.328400 8.435430 39 H 13.575837 12.131026 10.206404 9.435252 10.422359 40 H 12.383801 11.525613 9.208696 8.423849 8.950410 41 H 9.942352 9.061702 6.785500 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509111 7.736569 8.338012 7.848763 6.698775 24 C 6.612702 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218856 8.503303 7.448000 26 C 9.070646 10.160517 10.505130 9.842223 8.768893 27 C 10.293134 11.323673 11.579159 10.873468 9.851298 28 C 10.502785 11.427567 11.517017 10.733079 9.795347 29 C 9.532314 10.384466 10.362723 9.524626 8.637420 30 C 8.201821 9.107609 9.154043 8.336024 7.386562 31 C 11.862282 12.741450 12.770149 11.966742 11.077677 32 H 4.597012 4.653190 4.852108 4.853539 4.740924 33 H 3.998326 5.085270 6.027155 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368913 8.601713 9.281330 8.861158 7.728440 38 H 9.135013 10.296108 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567300 11.893936 10.855610 40 H 9.929282 10.678599 10.518700 9.629457 8.837184 41 H 7.500171 8.329208 8.265379 7.391335 6.490456 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225873 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699930 7.282971 8.733568 34 H 3.892987 4.636610 6.310914 6.641698 8.012575 35 H 6.067222 7.165138 9.292828 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722705 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890110 7.081457 43 H 2.828946 3.538331 5.256485 5.446287 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852377 11.528244 33 H 9.589465 10.945736 11.504642 10.809030 9.434469 34 H 9.054430 10.332296 10.679871 9.820273 8.468720 35 H 11.375089 12.405028 12.283336 11.103569 9.947076 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245891 9.402204 9.547361 8.565587 7.282997 43 H 7.731351 8.995325 9.398637 8.628824 7.304446 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066845 4.876002 3.505427 0.000000 35 H 13.494664 5.436336 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691903 7.331808 7.063758 10.222207 38 H 4.581907 12.432671 9.311373 8.993263 11.677602 39 H 2.669250 14.558608 11.667719 11.168313 13.400017 40 H 2.672855 13.185794 11.440802 10.317012 11.195635 41 H 4.600288 10.766897 8.997374 7.879564 9.036724 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240917 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547374 6.311429 4.962533 4.303520 0.000000 41 H 4.118563 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381348 10.315744 8.934418 43 H 3.403372 6.086118 7.641310 9.793919 9.193251 41 42 43 41 H 0.000000 42 H 6.583081 0.000000 43 H 6.829294 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158955854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709292907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000049 0.000029 -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2999 2883. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000000021 0.000000033 2 9 -0.000000477 -0.000000446 0.000000209 3 9 -0.000000714 0.000000165 -0.000000072 4 8 0.000000120 0.000000071 -0.000000075 5 1 0.000000250 -0.000000072 0.000000032 6 7 -0.000000269 0.000000562 -0.000000276 7 7 -0.000000556 0.000000544 -0.000000260 8 7 -0.000000289 0.000000506 -0.000000245 9 7 0.000000165 -0.000000067 0.000000017 10 7 0.000000513 -0.000000484 0.000000233 11 6 -0.000000443 0.000000589 -0.000000268 12 6 -0.000000002 0.000000528 -0.000000210 13 6 -0.000000179 0.000000441 -0.000000187 14 6 -0.000000048 0.000000252 -0.000000096 15 6 -0.000000331 -0.000000089 0.000000091 16 6 -0.000000317 -0.000000151 0.000000049 17 6 -0.000000559 -0.000000357 0.000000121 18 6 -0.000000830 -0.000000253 0.000000147 19 6 -0.000000861 -0.000000125 0.000000084 20 6 -0.000000652 0.000000062 0.000000018 21 6 -0.000000114 0.000000085 -0.000000087 22 6 0.000000133 0.000000023 0.000000036 23 6 0.000000653 -0.000000046 0.000000012 24 6 0.000000420 -0.000000152 0.000000105 25 6 0.000000448 -0.000000197 0.000000061 26 6 0.000000743 -0.000000217 0.000000018 27 6 0.000000738 -0.000000328 0.000000130 28 6 0.000000487 -0.000000356 0.000000132 29 6 0.000000216 -0.000000291 0.000000118 30 6 0.000000205 -0.000000298 0.000000095 31 6 0.000000489 -0.000000417 0.000000239 32 1 -0.000000703 0.000000593 -0.000000262 33 1 0.000000173 0.000000517 -0.000000219 34 1 -0.000000089 -0.000000173 0.000000084 35 1 -0.000001017 -0.000000437 0.000000214 36 1 -0.000000294 0.000000102 -0.000000039 37 1 0.000000905 -0.000000118 0.000000030 38 1 0.000000919 -0.000000150 0.000000063 39 1 0.000000958 -0.000000303 0.000000129 40 1 0.000000003 -0.000000374 0.000000179 41 1 -0.000000024 -0.000000240 0.000000118 42 1 -0.000000356 0.000000528 -0.000000245 43 1 0.000000030 0.000000593 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001017 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000018 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.14D-11 DEPred=-6.16D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.27579424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 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3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 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-3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 0.00000 -0.00005 -0.00005 -2.96712 D80 0.17262 -0.00000 0.00000 -0.00005 -0.00005 0.17257 D81 0.19369 -0.00000 0.00000 -0.00005 -0.00005 0.19364 D82 -2.94980 -0.00000 0.00000 -0.00005 -0.00005 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.607297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083848 7.408588 1.301454 3 9 0 3.023840 10.139019 4.855565 4 8 0 2.705924 5.902438 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790329 6.209165 1.518910 7 7 0 4.790073 8.214295 2.570607 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178041 15.967688 11 6 0 4.855795 7.563843 1.423997 12 6 0 4.670875 6.022914 2.818362 13 6 0 4.425365 7.483152 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313787 7.389148 3.191950 17 6 0 0.638647 8.094486 2.203739 18 6 0 0.638879 9.495158 2.177027 19 6 0 1.427181 10.145331 3.095521 20 6 0 2.153026 9.479381 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215242 6.443642 12.212624 27 6 0 0.857601 6.921032 13.464290 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622571 9.153158 12.534086 30 6 0 0.980685 8.665581 11.286988 31 6 0 0.188209 8.776320 14.918942 32 1 0 4.962244 8.086604 0.483649 33 1 0 4.574570 5.079713 3.334966 34 1 0 1.295446 6.306356 3.159611 35 1 0 -0.023167 10.010611 1.482530 36 1 0 2.585216 8.898027 6.640207 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460630 5.391820 12.104698 39 1 0 0.812966 6.251910 14.317338 40 1 0 0.390632 10.204676 12.668835 41 1 0 1.034876 9.330064 10.431273 42 1 0 4.729542 8.509730 5.044909 43 1 0 5.000983 6.799676 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825981 5.024291 5.449541 4.138074 4.679069 7 N 6.491397 5.100492 3.470616 3.998482 4.632646 8 N 5.317809 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586174 11.713422 11.598238 11 C 7.237124 4.943601 4.665110 4.555451 5.105847 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263129 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524881 6.629816 4.442439 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353099 6.278001 26 C 4.687197 11.030520 8.429304 7.306326 7.219092 27 C 6.065418 12.208956 9.442361 8.645343 8.545560 28 C 6.766601 12.375463 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105411 8.394263 8.303381 30 C 5.003751 10.120482 6.907149 7.009426 6.932586 31 C 8.190933 13.688706 10.543685 10.554300 10.444384 32 H 8.269704 5.156700 5.204178 5.567090 6.051174 33 H 5.038788 5.591036 5.505775 2.686180 3.366892 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298012 7.699152 5.220276 5.094002 38 H 4.398593 11.097876 8.805082 7.151994 7.071875 39 H 6.757445 13.097916 10.465311 9.435297 9.331051 40 H 7.149426 11.715827 8.245319 9.025123 8.935049 41 H 4.950278 9.396659 5.974856 6.570534 6.508312 42 H 4.901824 6.196344 2.366401 3.300646 4.063062 43 H 3.913203 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125965 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670259 12.080822 16 C 4.034571 3.626499 3.383944 5.632833 12.978980 17 C 4.610845 4.169326 4.327232 6.712183 13.826952 18 C 5.335298 4.362101 4.820892 6.961695 13.814756 19 C 5.412011 3.913243 4.400701 6.210329 12.999961 20 C 4.899347 3.272984 3.448522 5.075148 12.145062 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596237 11.653719 10.710036 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840684 10.125596 4.214259 3.511493 30 C 10.768599 9.523150 8.776186 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330946 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862066 4.024869 3.517127 5.827883 13.201354 35 H 6.133682 5.251470 5.824785 7.895458 14.509340 36 H 6.190330 4.678731 4.164562 2.552755 9.713805 37 H 9.218661 8.870245 7.696733 3.344740 7.698455 38 H 11.127167 10.485726 9.398096 4.066489 5.633198 39 H 13.402276 12.556035 11.561417 5.818869 3.484595 40 H 12.634962 11.193342 10.588996 4.856646 3.491354 41 H 10.162364 8.782739 8.145451 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081803 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643651 3.527633 2.561685 1.397339 17 C 4.321332 4.574716 4.660745 3.838275 2.404175 18 C 4.698874 5.359550 5.053452 4.369562 2.803364 19 C 4.605807 5.252873 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510356 1.473170 2.442461 22 C 6.767767 5.515050 3.578954 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441282 10.018511 8.097813 7.286560 8.287244 27 C 12.703047 11.343872 9.339621 8.545739 9.479459 28 C 12.959990 11.785374 9.625552 8.829253 9.615486 29 C 11.995006 10.981005 8.733577 7.926248 8.588408 30 C 10.654055 9.608268 7.394731 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404454 3.747407 2.778408 2.175329 35 H 5.458422 6.302396 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930564 2.194421 2.681881 37 H 9.654530 7.955486 6.557268 5.689066 6.847420 38 H 11.415875 9.845810 8.110186 7.328412 8.435420 39 H 13.575856 12.131048 10.206433 9.435258 10.422347 40 H 12.383782 11.525599 9.208671 8.423841 8.950407 41 H 9.942332 9.061685 6.785470 5.939902 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542733 5.742094 6.165853 5.524376 4.314032 23 C 6.509098 7.736553 8.337996 7.848751 6.698768 24 C 6.612691 7.740261 8.114281 7.460817 6.338332 25 C 7.918070 8.963327 9.218839 8.503290 7.447993 26 C 9.070625 10.160488 10.505101 9.842205 8.768885 27 C 10.293114 11.323645 11.579131 10.873449 9.851289 28 C 10.502774 11.427552 11.516999 10.733064 9.795338 29 C 9.532314 10.384465 10.362717 9.524616 8.637411 30 C 8.201822 9.107610 9.154039 8.336016 7.386554 31 C 11.862272 12.741435 12.770130 11.966726 11.077667 32 H 4.597019 4.653200 4.852117 4.853545 4.740926 33 H 3.998330 5.085275 6.027159 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368899 8.601695 9.281313 8.861145 7.728432 38 H 9.134985 10.296070 10.773640 10.186376 9.068255 39 H 11.194569 12.254173 12.567264 11.893913 10.855601 40 H 9.929288 10.678607 10.518702 9.629450 8.837174 41 H 7.500183 8.329223 8.265388 7.391334 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507407 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699940 7.282978 8.733575 34 H 3.892985 4.636604 6.310902 6.641689 8.012566 35 H 6.067217 7.165127 9.292808 9.036992 10.083741 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199339 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188696 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697413 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538339 5.256500 5.446300 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865459 12.852366 11.528234 33 H 9.589483 10.945753 11.504648 10.809026 9.434464 34 H 9.054409 10.332277 10.679863 9.820276 8.468724 35 H 11.375053 12.404991 12.283313 11.103561 9.947071 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892099 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547363 8.565569 7.282979 43 H 7.731385 8.995353 9.398644 8.628811 7.304432 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066837 4.876009 3.505432 0.000000 35 H 13.494640 5.436349 6.991742 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885842 37 H 6.590164 10.691907 7.331817 7.063745 10.222186 38 H 4.581907 12.432697 9.311403 8.993234 11.677557 39 H 2.669250 14.558625 11.667742 11.168287 13.399972 40 H 2.672855 13.185774 11.440791 10.317022 11.195638 41 H 4.600288 10.766877 8.997360 7.879580 9.036736 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783031 4.400329 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589298 2.240900 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381394 10.315777 8.934385 43 H 3.403370 6.086132 7.641366 9.793960 9.193223 41 42 43 41 H 0.000000 42 H 6.583041 0.000000 43 H 6.829258 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159198658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709536132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000047 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 0.000000010 -0.000000038 2 9 -0.000000487 -0.000000436 0.000000215 3 9 -0.000000696 0.000000214 -0.000000056 4 8 0.000000242 0.000000165 -0.000000038 5 1 0.000000147 -0.000000087 0.000000032 6 7 -0.000000172 0.000000553 -0.000000227 7 7 -0.000000507 0.000000562 -0.000000227 8 7 -0.000000199 0.000000549 -0.000000221 9 7 0.000000132 -0.000000076 0.000000058 10 7 0.000000525 -0.000000508 0.000000192 11 6 -0.000000565 0.000000543 -0.000000234 12 6 -0.000000116 0.000000523 -0.000000268 13 6 -0.000000168 0.000000491 -0.000000239 14 6 -0.000000138 0.000000070 -0.000000069 15 6 -0.000000381 0.000000036 -0.000000049 16 6 -0.000000303 -0.000000178 0.000000091 17 6 -0.000000527 -0.000000228 0.000000161 18 6 -0.000000832 -0.000000347 0.000000153 19 6 -0.000000912 -0.000000146 0.000000047 20 6 -0.000000665 -0.000000038 -0.000000011 21 6 -0.000000055 0.000000084 0.000000002 22 6 0.000000191 -0.000000007 -0.000000009 23 6 0.000000670 -0.000000119 0.000000056 24 6 0.000000432 -0.000000074 -0.000000037 25 6 0.000000451 -0.000000204 0.000000104 26 6 0.000000721 -0.000000195 0.000000108 27 6 0.000000775 -0.000000326 0.000000090 28 6 0.000000491 -0.000000362 0.000000138 29 6 0.000000196 -0.000000329 0.000000116 30 6 0.000000181 -0.000000248 0.000000106 31 6 0.000000480 -0.000000395 0.000000260 32 1 -0.000000697 0.000000594 -0.000000255 33 1 0.000000189 0.000000490 -0.000000242 34 1 -0.000000083 -0.000000162 0.000000071 35 1 -0.000000982 -0.000000427 0.000000213 36 1 -0.000000293 0.000000088 -0.000000030 37 1 0.000000898 -0.000000128 0.000000047 38 1 0.000000943 -0.000000160 0.000000062 39 1 0.000000965 -0.000000299 0.000000135 40 1 -0.000000008 -0.000000369 0.000000181 41 1 -0.000000036 -0.000000243 0.000000112 42 1 -0.000000367 0.000000543 -0.000000226 43 1 0.000000030 0.000000575 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000982 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000017 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -4.09D-12 DEPred=-5.61D-12 R= 7.30D-01 Trust test= 7.30D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.50092293D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00005 0.00005 -2.96708 D80 0.17257 0.00000 0.00000 0.00005 0.00005 0.17262 D81 0.19364 0.00000 0.00000 0.00005 0.00005 0.19369 D82 -2.94985 0.00000 0.00000 0.00005 0.00005 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.037690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190893 5.320776 7.767731 2 9 0 -0.083837 7.408615 1.301439 3 9 0 3.023854 10.139019 4.855569 4 8 0 2.705903 5.902440 5.080486 5 1 0 1.752981 5.744115 5.047656 6 7 0 4.790319 6.209151 1.518915 7 7 0 4.790079 8.214280 2.570613 8 7 0 4.681789 7.206329 3.464343 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112507 9.178032 15.967693 11 6 0 4.855797 7.563828 1.424003 12 6 0 4.670860 6.022900 2.818366 13 6 0 4.425359 7.483140 4.851303 14 6 0 2.925395 7.294825 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389162 3.191942 17 6 0 0.638659 8.094506 2.203728 18 6 0 0.638903 9.495178 2.177015 19 6 0 1.427205 10.145344 3.095514 20 6 0 2.153039 9.479388 4.039606 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215301 6.443652 12.212636 27 6 0 0.857660 6.921039 13.464302 28 6 0 0.557677 8.280369 13.629495 29 6 0 0.622516 9.153145 12.534079 30 6 0 0.980630 8.665571 11.286981 31 6 0 0.188209 8.776313 14.918946 32 1 0 4.962254 8.086588 0.483655 33 1 0 4.574546 5.079699 3.334969 34 1 0 1.295438 6.306370 3.159602 35 1 0 -0.023133 10.010637 1.482514 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460738 5.391840 12.104716 39 1 0 0.813071 6.251925 14.317359 40 1 0 0.390533 10.204655 12.668822 41 1 0 1.034778 9.330048 10.431257 42 1 0 4.729543 8.509714 5.044914 43 1 0 5.000969 6.799658 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165640 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578996 0.966543 0.000000 6 N 6.825975 5.024282 5.449544 4.138073 4.679070 7 N 6.491392 5.100486 3.470619 3.998482 4.632648 8 N 5.317802 5.237391 3.644850 2.866386 3.636326 9 N 2.607649 7.746696 4.761308 4.199633 4.222800 10 N 9.350051 14.772632 11.586180 11.713420 11.598234 11 C 7.237118 4.943591 4.665112 4.555450 5.105849 12 C 5.580271 5.179615 4.879063 2.998792 3.682591 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518481 17 C 6.407896 1.344088 4.111137 4.165860 3.854087 18 C 7.147755 2.375444 3.643785 5.060671 4.853064 19 C 6.759384 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524899 6.629816 4.442438 4.359707 24 C 2.562702 8.665318 6.088161 4.896624 4.846888 25 C 3.993159 9.902553 7.084264 6.353098 6.278000 26 C 4.687196 11.030554 8.429297 7.306324 7.219098 27 C 6.065417 12.208989 9.442356 8.645341 8.545565 28 C 6.766599 12.375479 9.301527 9.129895 9.028250 29 C 6.313868 11.389229 8.105424 8.394262 8.303371 30 C 5.003749 10.120478 6.907161 7.009425 6.932576 31 C 8.190931 13.688722 10.543691 10.554299 10.444381 32 H 8.269699 5.156690 5.204180 5.567089 6.051175 33 H 5.038779 5.591030 5.505777 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148659 2.609021 4.547319 6.104942 5.836782 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298031 7.699152 5.220277 5.094005 38 H 4.398593 11.097923 8.805065 7.151990 7.071888 39 H 6.757445 13.097960 10.465302 9.435294 9.331061 40 H 7.149424 11.715813 8.245339 9.025122 8.935035 41 H 4.950276 9.396637 5.974877 6.570533 6.508294 42 H 4.901816 6.196342 2.366403 3.300646 4.063062 43 H 3.913190 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670263 12.080830 16 C 4.034565 3.626495 3.383941 5.632840 12.978990 17 C 4.610837 4.169321 4.327229 6.712192 13.826967 18 C 5.335291 4.362096 4.820889 6.961706 13.814774 19 C 5.412007 3.913240 4.400699 6.210337 12.999976 20 C 4.899345 3.272983 3.448522 5.075153 12.145072 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957143 6.838776 2.308628 7.765166 24 C 8.852583 7.979641 7.010175 1.343711 6.858038 25 C 10.272612 9.277845 8.369640 2.435455 5.388488 26 C 11.277917 10.434691 9.440913 3.712323 4.831186 27 C 12.596225 11.653706 10.710021 4.854140 3.507450 28 C 12.995052 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840697 10.125606 4.214263 3.511493 30 C 10.768605 9.523163 8.776197 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862059 4.024866 3.517124 5.827890 13.201361 35 H 6.133673 5.251464 5.824781 7.895471 14.509363 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127143 10.485695 9.398063 4.066481 5.633199 39 H 13.402258 12.556014 11.561394 5.818865 3.484594 40 H 12.634975 11.193365 10.589017 4.856652 3.491354 41 H 10.162378 8.782765 8.145475 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966587 43 H 4.011319 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643647 3.527631 2.561685 1.397339 17 C 4.321324 4.574711 4.660743 3.838275 2.404175 18 C 4.698866 5.359545 5.053451 4.369562 2.803364 19 C 4.605803 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218511 5.641417 4.738768 5.883241 24 C 8.974037 7.624601 5.689295 4.788989 5.792471 25 C 10.328735 9.050327 7.007729 6.153478 7.062423 26 C 11.441268 10.018494 8.097791 7.286554 8.287253 27 C 12.703035 11.343857 9.339603 8.545735 9.479468 28 C 12.959989 11.785370 9.625549 8.829254 9.615493 29 C 11.995015 10.981011 8.733589 7.926252 8.588412 30 C 10.654065 9.608274 7.394744 6.553241 7.256778 31 C 14.330736 13.194676 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155678 3.404448 3.747404 2.778408 2.175329 35 H 5.458412 6.302390 6.125852 5.454144 3.887052 36 H 5.843324 5.217542 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557261 5.689066 6.847428 38 H 11.415849 9.845782 8.110148 7.328401 8.435429 39 H 13.575838 12.131027 10.206406 9.435252 10.422358 40 H 12.383800 11.525613 9.208695 8.423849 8.950410 41 H 9.942352 9.061701 6.785498 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165861 5.524383 4.314036 23 C 6.509110 7.736567 8.338011 7.848762 6.698774 24 C 6.612701 7.740274 8.114295 7.460827 6.338338 25 C 7.918080 8.963341 9.218855 8.503302 7.448000 26 C 9.070645 10.160516 10.505128 9.842222 8.768892 27 C 10.293133 11.323671 11.579158 10.873467 9.851298 28 C 10.502784 11.427566 11.517016 10.733078 9.795346 29 C 9.532314 10.384466 10.362723 9.524625 8.637419 30 C 8.201821 9.107609 9.154042 8.336023 7.386561 31 C 11.862282 12.741450 12.770148 11.966741 11.077676 32 H 4.597012 4.653191 4.852109 4.853540 4.740924 33 H 3.998326 5.085270 6.027155 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368912 8.601711 9.281329 8.861157 7.728439 38 H 9.135011 10.296105 10.773673 10.186395 9.068260 39 H 11.194594 12.254207 12.567298 11.893934 10.855609 40 H 9.929283 10.678600 10.518700 9.629456 8.837183 41 H 7.500171 8.329209 8.265379 7.391335 6.490456 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104803 4.159749 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726912 9.826873 9.942855 11.273784 33 H 4.648789 5.306274 6.699931 7.282971 8.733568 34 H 3.892987 4.636609 6.310913 6.641698 8.012575 35 H 6.067221 7.165137 9.292826 9.037009 10.083761 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188701 5.904560 4.627130 3.408401 41 H 4.473345 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081429 5.890111 7.081457 43 H 2.828947 3.538332 5.256486 5.446288 6.767961 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422073 13.663945 13.865460 12.852377 11.528243 33 H 9.589466 10.945737 11.504642 10.809030 9.434468 34 H 9.054429 10.332295 10.679870 9.820273 8.468720 35 H 11.375087 12.405026 12.283335 11.103569 9.947075 36 H 6.241200 7.311717 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258380 5.288541 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245893 9.402205 9.547361 8.565586 7.282996 43 H 7.731353 8.995326 9.398637 8.628823 7.304445 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066845 4.876003 3.505427 0.000000 35 H 13.494662 5.436337 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691903 7.331809 7.063758 10.222206 38 H 4.581907 12.432672 9.311375 8.993262 11.677599 39 H 2.669250 14.558609 11.667720 11.168312 13.400015 40 H 2.672855 13.185793 11.440802 10.317012 11.195635 41 H 4.600288 10.766896 8.997373 7.879565 9.036724 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547373 6.311430 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058680 8.381350 10.315746 8.934417 43 H 3.403372 6.086119 7.641313 9.793921 9.193250 41 42 43 41 H 0.000000 42 H 6.583079 0.000000 43 H 6.829292 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158773414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709110492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000044 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2333 1509. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000000008 0.000000010 2 9 -0.000000482 -0.000000449 0.000000203 3 9 -0.000000729 0.000000152 -0.000000087 4 8 0.000000109 0.000000072 -0.000000073 5 1 0.000000258 -0.000000072 0.000000033 6 7 -0.000000266 0.000000556 -0.000000272 7 7 -0.000000555 0.000000539 -0.000000256 8 7 -0.000000282 0.000000507 -0.000000251 9 7 0.000000173 -0.000000055 -0.000000015 10 7 0.000000511 -0.000000483 0.000000239 11 6 -0.000000447 0.000000595 -0.000000265 12 6 -0.000000007 0.000000529 -0.000000204 13 6 -0.000000172 0.000000450 -0.000000184 14 6 -0.000000063 0.000000248 -0.000000074 15 6 -0.000000343 -0.000000054 0.000000066 16 6 -0.000000307 -0.000000144 0.000000065 17 6 -0.000000554 -0.000000361 0.000000130 18 6 -0.000000828 -0.000000252 0.000000144 19 6 -0.000000846 -0.000000141 0.000000106 20 6 -0.000000650 0.000000050 0.000000020 21 6 -0.000000114 0.000000085 -0.000000072 22 6 0.000000147 0.000000039 -0.000000000 23 6 0.000000657 -0.000000070 0.000000013 24 6 0.000000417 -0.000000143 0.000000117 25 6 0.000000445 -0.000000185 0.000000069 26 6 0.000000733 -0.000000216 0.000000066 27 6 0.000000717 -0.000000242 0.000000151 28 6 0.000000479 -0.000000342 0.000000159 29 6 0.000000209 -0.000000342 0.000000189 30 6 0.000000191 -0.000000267 0.000000128 31 6 0.000000529 -0.000000469 0.000000101 32 1 -0.000000703 0.000000593 -0.000000263 33 1 0.000000175 0.000000519 -0.000000224 34 1 -0.000000089 -0.000000169 0.000000083 35 1 -0.000001020 -0.000000434 0.000000210 36 1 -0.000000293 0.000000083 -0.000000041 37 1 0.000000899 -0.000000139 0.000000048 38 1 0.000000925 -0.000000165 0.000000057 39 1 0.000000962 -0.000000297 0.000000106 40 1 0.000000009 -0.000000398 0.000000168 41 1 -0.000000023 -0.000000240 0.000000110 42 1 -0.000000357 0.000000520 -0.000000247 43 1 0.000000028 0.000000596 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001020 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 Search for a local minimum. Step number 207 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.36D-12 DEPred=-5.04D-12 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.10746687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92978 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00004 -0.00004 -2.96712 D80 0.17262 -0.00000 0.00000 -0.00004 -0.00004 0.17258 D81 0.19369 -0.00000 0.00000 -0.00005 -0.00005 0.19364 D82 -2.94980 -0.00000 0.00000 -0.00005 -0.00005 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.371376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083847 7.408590 1.301453 3 9 0 3.023842 10.139019 4.855565 4 8 0 2.705922 5.902438 5.080488 5 1 0 1.753002 5.744105 5.047657 6 7 0 4.790328 6.209164 1.518910 7 7 0 4.790073 8.214294 2.570608 8 7 0 4.681793 7.206342 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178041 15.967688 11 6 0 4.855795 7.563842 1.423998 12 6 0 4.670873 6.022914 2.818363 13 6 0 4.425365 7.483151 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089614 4.135559 16 6 0 1.313787 7.389149 3.191950 17 6 0 0.638648 8.094487 2.203738 18 6 0 0.638880 9.495160 2.177026 19 6 0 1.427183 10.145332 3.095520 20 6 0 2.153027 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215246 6.443642 12.212625 27 6 0 0.857605 6.921032 13.464290 28 6 0 0.557676 8.280373 13.629492 29 6 0 0.622567 9.153157 12.534085 30 6 0 0.980681 8.665580 11.286988 31 6 0 0.188209 8.776320 14.918942 32 1 0 4.962245 8.086603 0.483650 33 1 0 4.574568 5.079712 3.334966 34 1 0 1.295445 6.306357 3.159610 35 1 0 -0.023165 10.010613 1.482529 36 1 0 2.585216 8.898027 6.640207 37 1 0 1.578058 4.605299 10.009649 38 1 0 1.460637 5.391821 12.104699 39 1 0 0.812973 6.251911 14.317339 40 1 0 0.390625 10.204675 12.668834 41 1 0 1.034869 9.330063 10.431272 42 1 0 4.729542 8.509728 5.044909 43 1 0 5.000982 6.799675 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165628 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825981 5.024290 5.449541 4.138074 4.679069 7 N 6.491397 5.100491 3.470616 3.998482 4.632646 8 N 5.317809 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772617 11.586174 11.713422 11.598237 11 C 7.237123 4.943600 4.665110 4.555451 5.105847 12 C 5.580278 5.179622 4.879061 2.998793 3.682589 13 C 4.263128 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442439 4.359705 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278001 26 C 4.687197 11.030523 8.429303 7.306326 7.219092 27 C 6.065417 12.208958 9.442360 8.645343 8.545561 28 C 6.766601 12.375464 9.301523 9.129897 9.028253 29 C 6.313870 11.389230 8.105412 8.394263 8.303380 30 C 5.003751 10.120481 6.907150 7.009426 6.932585 31 C 8.190933 13.688707 10.543686 10.554300 10.444384 32 H 8.269703 5.156700 5.204178 5.567090 6.051174 33 H 5.038787 5.591036 5.505775 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298013 7.699152 5.220276 5.094002 38 H 4.398593 11.097879 8.805080 7.151994 7.071876 39 H 6.757445 13.097919 10.465310 9.435296 9.331052 40 H 7.149426 11.715825 8.245321 9.025123 8.935048 41 H 4.950278 9.396657 5.974858 6.570534 6.508311 42 H 4.901823 6.196344 2.366401 3.300646 4.063062 43 H 3.913202 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298457 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685477 12.125965 14 C 4.250524 3.337091 2.457520 3.772842 11.363523 15 C 4.217154 3.140809 2.837848 4.670259 12.080823 16 C 4.034571 3.626499 3.383944 5.632833 12.978981 17 C 4.610844 4.169326 4.327232 6.712183 13.826953 18 C 5.335298 4.362101 4.820892 6.961695 13.814757 19 C 5.412010 3.913243 4.400701 6.210329 12.999961 20 C 4.899347 3.272984 3.448522 5.075148 12.145063 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957148 6.838783 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277930 10.434706 9.440931 3.712326 4.831186 27 C 12.596236 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139662 10.840685 10.125597 4.214259 3.511493 30 C 10.768599 9.523151 8.776186 2.830229 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862065 4.024869 3.517127 5.827884 13.201354 35 H 6.133681 5.251470 5.824785 7.895459 14.509341 36 H 6.190330 4.678731 4.164562 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698455 38 H 11.127166 10.485724 9.398094 4.066489 5.633198 39 H 13.402274 12.556033 11.561416 5.818868 3.484594 40 H 12.634963 11.193344 10.588997 4.856647 3.491354 41 H 10.162365 8.782741 8.145453 2.467473 5.656102 42 H 4.210577 2.492611 2.049219 4.764985 11.966586 43 H 4.011318 3.242777 2.081802 4.627142 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643651 3.527633 2.561685 1.397339 17 C 4.321332 4.574716 4.660744 3.838275 2.404175 18 C 4.698873 5.359550 5.053452 4.369562 2.803364 19 C 4.605807 5.252873 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806895 7.218518 5.641425 4.738768 5.883234 24 C 8.974041 7.624607 5.689301 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062417 26 C 11.441281 10.018510 8.097811 7.286559 8.287245 27 C 12.703046 11.343871 9.339619 8.545738 9.479460 28 C 12.959990 11.785374 9.625551 8.829253 9.615487 29 C 11.995006 10.981005 8.733577 7.926248 8.588408 30 C 10.654056 9.608268 7.394732 6.553237 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404454 3.747406 2.778408 2.175329 35 H 5.458421 6.302396 6.125854 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654530 7.955485 6.557268 5.689066 6.847421 38 H 11.415873 9.845808 8.110183 7.328411 8.435421 39 H 13.575855 12.131047 10.206431 9.435258 10.422348 40 H 12.383783 11.525600 9.208673 8.423841 8.950407 41 H 9.942333 9.061686 6.785472 5.939903 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031892 4.286617 3.005126 22 C 4.542734 5.742094 6.165853 5.524377 4.314032 23 C 6.509099 7.736554 8.337997 7.848752 6.698769 24 C 6.612692 7.740261 8.114282 7.460817 6.338332 25 C 7.918070 8.963328 9.218840 8.503291 7.447993 26 C 9.070627 10.160490 10.505103 9.842206 8.768885 27 C 10.293115 11.323647 11.579132 10.873450 9.851290 28 C 10.502775 11.427553 11.517000 10.733065 9.795338 29 C 9.532314 10.384464 10.362717 9.524617 8.637411 30 C 8.201822 9.107610 9.154039 8.336016 7.386554 31 C 11.862273 12.741436 12.770131 11.966727 11.077667 32 H 4.597018 4.653199 4.852117 4.853545 4.740926 33 H 3.998330 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368900 8.601696 9.281314 8.861146 7.728433 38 H 9.134987 10.296072 10.773642 10.186378 9.068255 39 H 11.194571 12.254175 12.567266 11.893914 10.855601 40 H 9.929288 10.678607 10.518702 9.629450 8.837175 41 H 7.500182 8.329222 8.265388 7.391334 6.490450 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020966 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104798 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942858 11.273787 33 H 4.648790 5.306278 6.699939 7.282978 8.733575 34 H 3.892985 4.636604 6.310903 6.641690 8.012567 35 H 6.067217 7.165127 9.292809 9.036993 10.083742 36 H 1.084451 2.091665 4.469800 3.872441 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199339 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954312 6.188697 5.904565 4.627129 3.408401 41 H 4.473334 3.765977 4.049546 2.664149 2.147983 42 H 2.697413 3.880049 6.081437 5.890118 7.081463 43 H 2.828948 3.538339 5.256499 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663955 13.865459 12.852367 11.528234 33 H 9.589482 10.945752 11.504648 10.809026 9.434465 34 H 9.054411 10.332278 10.679863 9.820276 8.468723 35 H 11.375055 12.404993 12.283314 11.103562 9.947071 36 H 6.241206 7.311721 7.303596 6.217305 4.921497 37 H 2.892100 4.220926 5.258385 5.288549 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245916 9.402225 9.547363 8.565571 7.282980 43 H 7.731383 8.995351 9.398644 8.628812 7.304433 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876009 3.505432 0.000000 35 H 13.494641 5.436348 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885842 37 H 6.590163 10.691907 7.331817 7.063746 10.222187 38 H 4.581907 12.432695 9.311401 8.993236 11.677560 39 H 2.669250 14.558624 11.667740 11.168288 13.399974 40 H 2.672855 13.185775 11.440792 10.317021 11.195638 41 H 4.600288 10.766878 8.997361 7.879578 9.036734 42 H 10.871582 4.586750 3.835744 4.494688 6.126289 43 H 10.777105 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240901 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118544 4.774538 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381391 10.315775 8.934388 43 H 3.403371 6.086132 7.641362 9.793957 9.193225 41 42 43 41 H 0.000000 42 H 6.583043 0.000000 43 H 6.829261 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159250879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709588326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000041 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2134 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 0.000000011 -0.000000062 2 9 -0.000000492 -0.000000439 0.000000210 3 9 -0.000000709 0.000000201 -0.000000068 4 8 0.000000229 0.000000161 -0.000000039 5 1 0.000000162 -0.000000086 0.000000033 6 7 -0.000000175 0.000000547 -0.000000237 7 7 -0.000000513 0.000000545 -0.000000224 8 7 -0.000000202 0.000000551 -0.000000234 9 7 0.000000144 -0.000000064 0.000000019 10 7 0.000000523 -0.000000504 0.000000201 11 6 -0.000000559 0.000000557 -0.000000233 12 6 -0.000000111 0.000000532 -0.000000254 13 6 -0.000000165 0.000000490 -0.000000232 14 6 -0.000000138 0.000000097 -0.000000053 15 6 -0.000000392 0.000000049 -0.000000062 16 6 -0.000000293 -0.000000173 0.000000106 17 6 -0.000000521 -0.000000235 0.000000163 18 6 -0.000000826 -0.000000320 0.000000160 19 6 -0.000000903 -0.000000181 0.000000057 20 6 -0.000000665 -0.000000030 -0.000000012 21 6 -0.000000060 0.000000081 0.000000000 22 6 0.000000189 0.000000008 -0.000000012 23 6 0.000000670 -0.000000141 0.000000057 24 6 0.000000429 -0.000000058 -0.000000017 25 6 0.000000448 -0.000000192 0.000000099 26 6 0.000000717 -0.000000218 0.000000141 27 6 0.000000755 -0.000000260 0.000000114 28 6 0.000000478 -0.000000342 0.000000175 29 6 0.000000193 -0.000000364 0.000000169 30 6 0.000000175 -0.000000214 0.000000116 31 6 0.000000508 -0.000000434 0.000000165 32 1 -0.000000697 0.000000591 -0.000000256 33 1 0.000000188 0.000000492 -0.000000243 34 1 -0.000000085 -0.000000159 0.000000069 35 1 -0.000000983 -0.000000431 0.000000214 36 1 -0.000000292 0.000000072 -0.000000031 37 1 0.000000894 -0.000000148 0.000000062 38 1 0.000000947 -0.000000172 0.000000052 39 1 0.000000968 -0.000000302 0.000000119 40 1 -0.000000002 -0.000000382 0.000000167 41 1 -0.000000032 -0.000000248 0.000000105 42 1 -0.000000369 0.000000531 -0.000000228 43 1 0.000000028 0.000000579 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000983 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000016 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 2.00D-11 DEPred=-4.37D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.47960083D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00004 0.00004 -2.96708 D80 0.17258 0.00000 0.00000 0.00004 0.00004 0.17261 D81 0.19364 0.00000 0.00000 0.00004 0.00004 0.19369 D82 -2.94985 0.00000 0.00000 0.00004 0.00004 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.472301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190894 5.320776 7.767731 2 9 0 -0.083838 7.408612 1.301441 3 9 0 3.023853 10.139019 4.855568 4 8 0 2.705905 5.902440 5.080486 5 1 0 1.752983 5.744114 5.047656 6 7 0 4.790320 6.209152 1.518914 7 7 0 4.790078 8.214282 2.570612 8 7 0 4.681789 7.206330 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112508 9.178033 15.967692 11 6 0 4.855796 7.563830 1.424002 12 6 0 4.670861 6.022902 2.818365 13 6 0 4.425360 7.483141 4.851303 14 6 0 2.925396 7.294825 5.180925 15 6 0 2.069769 8.089620 4.135556 16 6 0 1.313788 7.389160 3.191943 17 6 0 0.638657 8.094504 2.203729 18 6 0 0.638900 9.495176 2.177017 19 6 0 1.427203 10.145342 3.095515 20 6 0 2.153038 9.479387 4.039606 21 6 0 2.572270 7.821419 6.510674 22 6 0 2.210262 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215295 6.443651 12.212635 27 6 0 0.857654 6.921039 13.464301 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622521 9.153147 12.534079 30 6 0 0.980636 8.665572 11.286981 31 6 0 0.188209 8.776314 14.918945 32 1 0 4.962252 8.086591 0.483654 33 1 0 4.574548 5.079701 3.334968 34 1 0 1.295439 6.306369 3.159603 35 1 0 -0.023137 10.010634 1.482517 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578051 4.605301 10.009651 38 1 0 1.460727 5.391838 12.104714 39 1 0 0.813060 6.251924 14.317357 40 1 0 0.390543 10.204657 12.668823 41 1 0 1.034788 9.330049 10.431259 42 1 0 4.729543 8.509715 5.044913 43 1 0 5.000971 6.799659 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165638 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492060 4.578996 0.966543 0.000000 6 N 6.825976 5.024283 5.449543 4.138074 4.679070 7 N 6.491393 5.100487 3.470618 3.998482 4.632648 8 N 5.317803 5.237391 3.644849 2.866386 3.636326 9 N 2.607649 7.746694 4.761308 4.199633 4.222800 10 N 9.350051 14.772630 11.586179 11.713420 11.598234 11 C 7.237119 4.943592 4.665111 4.555450 5.105848 12 C 5.580272 5.179616 4.879063 2.998792 3.682591 13 C 4.263122 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568792 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407895 1.344088 4.111137 4.165860 3.854086 18 C 7.147754 2.375444 3.643785 5.060671 4.853063 19 C 6.759383 3.604392 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744149 4.200557 2.863966 2.956003 23 C 1.696514 8.524897 6.629816 4.442438 4.359706 24 C 2.562703 8.665316 6.088161 4.896624 4.846888 25 C 3.993159 9.902551 7.084264 6.353098 6.278000 26 C 4.687196 11.030550 8.429297 7.306324 7.219098 27 C 6.065417 12.208985 9.442357 8.645342 8.545565 28 C 6.766600 12.375477 9.301526 9.129895 9.028250 29 C 6.313868 11.389228 8.105422 8.394262 8.303372 30 C 5.003750 10.120478 6.907160 7.009425 6.932576 31 C 8.190931 13.688719 10.543690 10.554299 10.444381 32 H 8.269700 5.156691 5.204180 5.567089 6.051175 33 H 5.038781 5.591031 5.505777 2.686179 3.366894 34 H 4.796673 2.563223 4.533533 2.417098 2.022430 35 H 8.148658 2.609021 4.547319 6.104942 5.836782 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298029 7.699152 5.220277 5.094005 38 H 4.398593 11.097918 8.805067 7.151991 7.071886 39 H 6.757445 13.097955 10.465303 9.435295 9.331060 40 H 7.149424 11.715813 8.245337 9.025122 8.935036 41 H 4.950276 9.396639 5.974875 6.570533 6.508296 42 H 4.901817 6.196342 2.366403 3.300646 4.063062 43 H 3.913191 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544104 14.298458 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343649 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217152 3.140807 2.837847 4.670263 12.080829 16 C 4.034565 3.626496 3.383941 5.632839 12.978988 17 C 4.610838 4.169322 4.327229 6.712191 13.826964 18 C 5.335291 4.362097 4.820889 6.961704 13.814771 19 C 5.412007 3.913240 4.400699 6.210336 12.999974 20 C 4.899345 3.272983 3.448521 5.075152 12.145071 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476232 7.957143 6.838777 2.308628 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858037 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277919 10.434693 9.440916 3.712323 4.831186 27 C 12.596226 11.653708 10.710023 4.854140 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139667 10.840696 10.125605 4.214262 3.511493 30 C 10.768604 9.523162 8.776196 2.830233 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862060 4.024866 3.517124 5.827889 13.201360 35 H 6.133674 5.251464 5.824782 7.895469 14.509359 36 H 6.190330 4.678733 4.164563 2.552755 9.713808 37 H 9.218656 8.870240 7.696727 3.344740 7.698449 38 H 11.127146 10.485699 9.398067 4.066482 5.633199 39 H 13.402260 12.556016 11.561397 5.818865 3.484594 40 H 12.634974 11.193363 10.589015 4.856652 3.491354 41 H 10.162377 8.782762 8.145473 2.467481 5.656102 42 H 4.210577 2.492612 2.049219 4.764982 11.966587 43 H 4.011318 3.242777 2.081802 4.627137 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643647 3.527631 2.561685 1.397339 17 C 4.321325 4.574711 4.660743 3.838275 2.404175 18 C 4.698866 5.359545 5.053451 4.369562 2.803364 19 C 4.605803 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640916 23 C 8.806891 7.218512 5.641418 4.738768 5.883240 24 C 8.974037 7.624602 5.689296 4.788989 5.792470 25 C 10.328735 9.050328 7.007730 6.153478 7.062422 26 C 11.441270 10.018496 8.097793 7.286555 8.287252 27 C 12.703036 11.343859 9.339605 8.545735 9.479467 28 C 12.959989 11.785371 9.625549 8.829254 9.615492 29 C 11.995014 10.981010 8.733588 7.926252 8.588412 30 C 10.654064 9.608274 7.394743 6.553241 7.256778 31 C 14.330736 13.194676 10.999235 10.223309 10.967830 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155679 3.404449 3.747405 2.778408 2.175329 35 H 5.458412 6.302390 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930566 2.194422 2.681881 37 H 9.654526 7.955479 6.557262 5.689066 6.847427 38 H 11.415852 9.845785 8.110152 7.328402 8.435428 39 H 13.575840 12.131030 10.206409 9.435253 10.422357 40 H 12.383798 11.525611 9.208693 8.423848 8.950410 41 H 9.942349 9.061699 6.785496 5.939911 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031895 4.286620 3.005127 22 C 4.542739 5.742101 6.165860 5.524382 4.314035 23 C 6.509109 7.736566 8.338009 7.848761 6.698774 24 C 6.612700 7.740272 8.114293 7.460826 6.338337 25 C 7.918079 8.963339 9.218853 8.503301 7.447999 26 C 9.070643 10.160512 10.505125 9.842220 8.768891 27 C 10.293130 11.323668 11.579154 10.873465 9.851297 28 C 10.502783 11.427564 11.517013 10.733076 9.795345 29 C 9.532314 10.384465 10.362721 9.524624 8.637418 30 C 8.201821 9.107609 9.154041 8.336022 7.386560 31 C 11.862280 12.741447 12.770145 11.966739 11.077675 32 H 4.597013 4.653192 4.852109 4.853540 4.740924 33 H 3.998327 5.085271 6.027155 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368910 8.601710 9.281327 8.861156 7.728438 38 H 9.135008 10.296102 10.773669 10.186393 9.068259 39 H 11.194591 12.254203 12.567294 11.893932 10.855608 40 H 9.929283 10.678600 10.518699 9.629455 8.837182 41 H 7.500172 8.329210 8.265380 7.391334 6.490455 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020962 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544527 4.959170 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477236 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726912 9.826873 9.942856 11.273785 33 H 4.648789 5.306275 6.699932 7.282972 8.733569 34 H 3.892987 4.636608 6.310912 6.641697 8.012574 35 H 6.067221 7.165136 9.292824 9.037007 10.083758 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931937 38 H 6.199329 4.841618 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954320 6.188701 5.904560 4.627130 3.408401 41 H 4.473344 3.765982 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081430 5.890112 7.081458 43 H 2.828947 3.538333 5.256488 5.446290 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422074 13.663946 13.865459 12.852375 11.528242 33 H 9.589468 10.945740 11.504643 10.809030 9.434468 34 H 9.054427 10.332293 10.679869 9.820273 8.468720 35 H 11.375083 12.405021 12.283332 11.103567 9.947074 36 H 6.241201 7.311717 7.303598 6.217313 4.921506 37 H 2.892103 4.220926 5.258380 5.288542 4.298171 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245896 9.402208 9.547361 8.565585 7.282995 43 H 7.731357 8.995330 9.398639 8.628823 7.304444 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066843 4.876004 3.505428 0.000000 35 H 13.494659 5.436338 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885844 37 H 6.590158 10.691904 7.331810 7.063756 10.222203 38 H 4.581907 12.432675 9.311378 8.993259 11.677595 39 H 2.669250 14.558610 11.667723 11.168309 13.400010 40 H 2.672855 13.185790 11.440801 10.317012 11.195634 41 H 4.600288 10.766894 8.997372 7.879566 9.036724 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777100 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589285 2.240914 0.000000 39 H 8.311500 4.674709 2.460692 0.000000 40 H 6.547371 6.311431 4.962533 4.303520 0.000000 41 H 4.118560 4.774529 4.300161 4.962437 2.487305 42 H 2.700721 7.058681 8.381355 10.315749 8.934414 43 H 3.403372 6.086121 7.641319 9.793926 9.193248 41 42 43 41 H 0.000000 42 H 6.583075 0.000000 43 H 6.829289 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410386 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159027157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709364272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000037 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2644 2439. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1710 191. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 0.000000000 0.000000043 2 9 -0.000000479 -0.000000445 0.000000209 3 9 -0.000000689 0.000000189 -0.000000050 4 8 0.000000130 0.000000092 -0.000000069 5 1 0.000000234 -0.000000082 0.000000032 6 7 -0.000000255 0.000000570 -0.000000265 7 7 -0.000000554 0.000000539 -0.000000255 8 7 -0.000000276 0.000000517 -0.000000244 9 7 0.000000167 -0.000000013 0.000000001 10 7 0.000000517 -0.000000488 0.000000224 11 6 -0.000000457 0.000000577 -0.000000265 12 6 -0.000000014 0.000000529 -0.000000220 13 6 -0.000000189 0.000000450 -0.000000191 14 6 -0.000000050 0.000000261 -0.000000102 15 6 -0.000000346 -0.000000104 0.000000063 16 6 -0.000000302 -0.000000147 0.000000071 17 6 -0.000000545 -0.000000331 0.000000137 18 6 -0.000000828 -0.000000253 0.000000151 19 6 -0.000000884 -0.000000141 0.000000058 20 6 -0.000000676 0.000000026 0.000000002 21 6 -0.000000099 0.000000082 -0.000000101 22 6 0.000000142 -0.000000009 0.000000014 23 6 0.000000661 -0.000000089 0.000000002 24 6 0.000000416 -0.000000186 0.000000110 25 6 0.000000445 -0.000000204 0.000000087 26 6 0.000000733 -0.000000227 0.000000050 27 6 0.000000730 -0.000000300 0.000000123 28 6 0.000000482 -0.000000356 0.000000160 29 6 0.000000214 -0.000000306 0.000000158 30 6 0.000000204 -0.000000272 0.000000095 31 6 0.000000499 -0.000000429 0.000000199 32 1 -0.000000703 0.000000593 -0.000000258 33 1 0.000000176 0.000000513 -0.000000223 34 1 -0.000000090 -0.000000161 0.000000082 35 1 -0.000001008 -0.000000441 0.000000221 36 1 -0.000000294 0.000000103 -0.000000034 37 1 0.000000904 -0.000000111 0.000000032 38 1 0.000000918 -0.000000150 0.000000058 39 1 0.000000956 -0.000000302 0.000000119 40 1 0.000000007 -0.000000373 0.000000174 41 1 -0.000000020 -0.000000232 0.000000104 42 1 -0.000000356 0.000000524 -0.000000243 43 1 0.000000033 0.000000589 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.00D-11 DEPred=-3.47D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.94680420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00007 -0.00007 -2.96715 D80 0.17261 -0.00000 0.00000 -0.00007 -0.00007 0.17255 D81 0.19369 -0.00000 0.00000 -0.00007 -0.00007 0.19361 D82 -2.94980 -0.00000 0.00000 -0.00007 -0.00007 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.055155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320774 7.767732 2 9 0 -0.083853 7.408573 1.301462 3 9 0 3.023832 10.139020 4.855564 4 8 0 2.705936 5.902438 5.080489 5 1 0 1.753016 5.744099 5.047658 6 7 0 4.790334 6.209174 1.518908 7 7 0 4.790069 8.214304 2.570604 8 7 0 4.681796 7.206352 3.464335 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112506 9.178047 15.967685 11 6 0 4.855792 7.563852 1.423994 12 6 0 4.670883 6.022923 2.818360 13 6 0 4.425369 7.483160 4.851297 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313787 7.389140 3.191955 17 6 0 0.638641 8.094474 2.203745 18 6 0 0.638865 9.495147 2.177033 19 6 0 1.427168 10.145323 3.095524 20 6 0 2.153018 9.479378 4.039609 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215208 6.443636 12.212617 27 6 0 0.857568 6.921028 13.464282 28 6 0 0.557675 8.280376 13.629490 29 6 0 0.622602 9.153165 12.534089 30 6 0 0.980715 8.665586 11.286993 31 6 0 0.188209 8.776325 14.918939 32 1 0 4.962238 8.086613 0.483646 33 1 0 4.574584 5.079721 3.334964 34 1 0 1.295451 6.306348 3.159615 35 1 0 -0.023186 10.010596 1.482539 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578062 4.605296 10.009648 38 1 0 1.460569 5.391808 12.104688 39 1 0 0.812907 6.251902 14.317326 40 1 0 0.390688 10.204688 12.668843 41 1 0 1.034930 9.330073 10.431281 42 1 0 4.729541 8.509738 5.044906 43 1 0 5.000991 6.799686 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825985 5.024295 5.449540 4.138075 4.679067 7 N 6.491401 5.100494 3.470614 3.998482 4.632644 8 N 5.317814 5.237396 3.644846 2.866386 3.636323 9 N 2.607648 7.746679 4.761307 4.199634 4.222803 10 N 9.350054 14.772608 11.586170 11.713423 11.598240 11 C 7.237127 4.943604 4.665108 4.555451 5.105845 12 C 5.580283 5.179625 4.879060 2.998793 3.682588 13 C 4.263134 5.739336 3.002984 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568784 3.624087 2.372494 2.466033 2.536468 16 C 5.097570 2.351114 3.640562 2.777575 2.518474 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060671 4.853058 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744136 4.200557 2.863967 2.956005 23 C 1.696514 8.524871 6.629816 4.442439 4.359703 24 C 2.562703 8.665294 6.088162 4.896626 4.846888 25 C 3.993160 9.902528 7.084262 6.353100 6.278002 26 C 4.687197 11.030502 8.429308 7.306327 7.219088 27 C 6.065418 12.208938 9.442363 8.645345 8.545558 28 C 6.766602 12.375454 9.301520 9.129898 9.028255 29 C 6.313871 11.389231 8.105404 8.394264 8.303386 30 C 5.003752 10.120484 6.907142 7.009427 6.932592 31 C 8.190934 13.688697 10.543682 10.554301 10.444387 32 H 8.269706 5.156704 5.204176 5.567090 6.051172 33 H 5.038793 5.591039 5.505775 2.686180 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151798 2.217522 3.379475 3.629881 37 H 2.431805 9.298001 7.699152 5.220276 5.094000 38 H 4.398594 11.097849 8.805091 7.151996 7.071868 39 H 6.757446 13.097892 10.465316 9.435298 9.331046 40 H 7.149427 11.715835 8.245307 9.025123 8.935058 41 H 4.950279 9.396671 5.974844 6.570534 6.508322 42 H 4.901829 6.196345 2.366400 3.300646 4.063061 43 H 3.913211 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877472 6.029612 0.000000 10 N 15.544105 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080818 16 C 4.034573 3.626500 3.383945 5.632829 12.978975 17 C 4.610848 4.169328 4.327234 6.712177 13.826944 18 C 5.335301 4.362103 4.820894 6.961689 13.814746 19 C 5.412012 3.913244 4.400702 6.210324 12.999952 20 C 4.899347 3.272984 3.448522 5.075145 12.145056 21 C 5.695334 4.538402 3.756134 2.378313 9.923889 22 C 6.697837 5.793040 4.849861 1.338656 8.896438 23 C 8.476242 7.957151 6.838788 2.308627 7.765171 24 C 8.852591 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388488 26 C 11.277940 10.434716 9.440943 3.712328 4.831186 27 C 12.596244 11.653727 10.710045 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523143 8.776180 2.830226 4.833904 31 C 14.398981 13.189934 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617847 14.083704 34 H 3.862068 4.024871 3.517129 5.827880 13.201350 35 H 6.133686 5.251473 5.824787 7.895451 14.509327 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218665 8.870248 7.696738 3.344740 7.698459 38 H 11.127181 10.485743 9.398115 4.066494 5.633198 39 H 13.402286 12.556047 11.561431 5.818871 3.484595 40 H 12.634954 11.193328 10.588984 4.856643 3.491355 41 H 10.162355 8.782724 8.145437 2.467466 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966585 43 H 4.011318 3.242777 2.081803 4.627147 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923131 3.573796 2.535532 1.567352 0.000000 16 C 3.962576 3.643654 3.527634 2.561685 1.397339 17 C 4.321335 4.574719 4.660746 3.838275 2.404175 18 C 4.698876 5.359552 5.053453 4.369562 2.803364 19 C 4.605809 5.252875 4.377107 3.836530 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641431 4.738769 5.883230 24 C 8.974043 7.624611 5.689306 4.788991 5.792461 25 C 10.328740 9.050336 7.007738 6.153478 7.062413 26 C 11.441290 10.018521 8.097825 7.286563 8.287239 27 C 12.703053 11.343880 9.339631 8.545741 9.479454 28 C 12.959990 11.785377 9.625553 8.829253 9.615482 29 C 11.995000 10.981001 8.733570 7.926245 8.588406 30 C 10.654050 9.608264 7.394724 6.553233 7.256773 31 C 14.330735 13.194681 10.999237 10.223307 10.967820 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155686 3.404457 3.747407 2.778408 2.175329 35 H 5.458425 6.302399 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654533 7.955490 6.557274 5.689066 6.847416 38 H 11.415889 9.845827 8.110208 7.328418 8.435416 39 H 13.575866 12.131060 10.206448 9.435262 10.422342 40 H 12.383771 11.525591 9.208658 8.423836 8.950406 41 H 9.942321 9.061675 6.785454 5.939897 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742089 6.165848 5.524373 4.314030 23 C 6.509092 7.736544 8.337987 7.848745 6.698765 24 C 6.612686 7.740253 8.114273 7.460811 6.338329 25 C 7.918064 8.963319 9.218831 8.503284 7.447989 26 C 9.070615 10.160473 10.505087 9.842195 8.768881 27 C 10.293104 11.323630 11.579116 10.873439 9.851285 28 C 10.502769 11.427544 11.516989 10.733056 9.795333 29 C 9.532314 10.384464 10.362714 9.524611 8.637406 30 C 8.201822 9.107610 9.154037 8.336012 7.386550 31 C 11.862267 12.741427 12.770120 11.966717 11.077661 32 H 4.597021 4.653203 4.852121 4.853547 4.740926 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368892 8.601686 9.281303 8.861139 7.728429 38 H 9.134971 10.296050 10.773622 10.186366 9.068253 39 H 11.194556 12.254154 12.567245 11.893901 10.855596 40 H 9.929292 10.678612 10.518703 9.629447 8.837169 41 H 7.500189 8.329232 8.265394 7.391334 6.490445 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607717 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104793 4.159743 3.782091 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489014 7.726914 9.826879 9.942860 11.273788 33 H 4.648790 5.306281 6.699945 7.282983 8.733579 34 H 3.892985 4.636601 6.310896 6.641684 8.012561 35 H 6.067215 7.165122 9.292798 9.036982 10.083731 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722698 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656418 3.408449 40 H 6.954305 6.188694 5.904568 4.627129 3.408401 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081443 5.890123 7.081467 43 H 2.828949 3.538343 5.256509 5.446307 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422092 13.663961 13.865458 12.852360 11.528228 33 H 9.589494 10.945762 11.504652 10.809024 9.434462 34 H 9.054399 10.332267 10.679859 9.820278 8.468726 35 H 11.375034 12.404972 12.283301 11.103558 9.947069 36 H 6.241211 7.311723 7.303595 6.217298 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245933 9.402238 9.547364 8.565560 7.282969 43 H 7.731403 8.995369 9.398648 8.628804 7.304424 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926470 4.161934 0.000000 34 H 12.066834 4.876011 3.505435 0.000000 35 H 13.494627 5.436354 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527121 5.885842 37 H 6.590168 10.691910 7.331823 7.063738 10.222175 38 H 4.581906 12.432710 9.311420 8.993218 11.677533 39 H 2.669250 14.558634 11.667754 11.168273 13.399948 40 H 2.672855 13.185763 11.440785 10.317028 11.195641 41 H 4.600288 10.766865 8.997352 7.879588 9.036743 42 H 10.871582 4.586750 3.835744 4.494689 6.126291 43 H 10.777108 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589306 2.240892 0.000000 39 H 8.311511 4.674705 2.460690 0.000000 40 H 6.547348 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381420 10.315795 8.934367 43 H 3.403369 6.086141 7.641396 9.793982 9.193208 41 42 43 41 H 0.000000 42 H 6.583019 0.000000 43 H 6.829239 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410377 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159587921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709925591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000064 -0.000038 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3423. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3423. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2468 1737. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 0.000000046 -0.000000088 2 9 -0.000000503 -0.000000446 0.000000198 3 9 -0.000000739 0.000000185 -0.000000093 4 8 0.000000228 0.000000162 -0.000000034 5 1 0.000000168 -0.000000072 0.000000034 6 7 -0.000000152 0.000000530 -0.000000212 7 7 -0.000000499 0.000000567 -0.000000209 8 7 -0.000000182 0.000000549 -0.000000238 9 7 0.000000129 -0.000000091 0.000000056 10 7 0.000000523 -0.000000507 0.000000198 11 6 -0.000000590 0.000000551 -0.000000227 12 6 -0.000000142 0.000000521 -0.000000261 13 6 -0.000000135 0.000000512 -0.000000239 14 6 -0.000000199 0.000000003 -0.000000004 15 6 -0.000000390 0.000000140 -0.000000094 16 6 -0.000000296 -0.000000186 0.000000106 17 6 -0.000000527 -0.000000253 0.000000172 18 6 -0.000000849 -0.000000382 0.000000121 19 6 -0.000000855 -0.000000097 0.000000124 20 6 -0.000000628 -0.000000066 0.000000013 21 6 -0.000000053 0.000000089 0.000000061 22 6 0.000000226 -0.000000007 -0.000000090 23 6 0.000000676 -0.000000116 0.000000062 24 6 0.000000427 -0.000000042 -0.000000032 25 6 0.000000455 -0.000000183 0.000000083 26 6 0.000000711 -0.000000199 0.000000175 27 6 0.000000763 -0.000000233 0.000000104 28 6 0.000000486 -0.000000344 0.000000149 29 6 0.000000188 -0.000000401 0.000000171 30 6 0.000000155 -0.000000199 0.000000151 31 6 0.000000515 -0.000000441 0.000000138 32 1 -0.000000696 0.000000596 -0.000000260 33 1 0.000000191 0.000000495 -0.000000254 34 1 -0.000000083 -0.000000166 0.000000067 35 1 -0.000000996 -0.000000407 0.000000188 36 1 -0.000000291 0.000000053 -0.000000031 37 1 0.000000891 -0.000000153 0.000000070 38 1 0.000000958 -0.000000177 0.000000050 39 1 0.000000974 -0.000000296 0.000000113 40 1 -0.000000004 -0.000000397 0.000000165 41 1 -0.000000039 -0.000000255 0.000000110 42 1 -0.000000371 0.000000537 -0.000000226 43 1 0.000000019 0.000000581 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000029 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.55D-11 DEPred=-1.06D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.57493590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42849 0.57151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 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0.08180 -0.00000 -0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 -0.00000 0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 -0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 -0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 -0.00000 -0.00000 -0.00000 0.09675 D66 -2.97876 -0.00000 -0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 -0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 -0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D76 3.13335 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.273537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190901 5.320775 7.767731 2 9 0 -0.083844 7.408595 1.301450 3 9 0 3.023844 10.139019 4.855566 4 8 0 2.705918 5.902439 5.080487 5 1 0 1.752997 5.744107 5.047657 6 7 0 4.790326 6.209162 1.518911 7 7 0 4.790074 8.214291 2.570609 8 7 0 4.681792 7.206340 3.464339 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178039 15.967689 11 6 0 4.855794 7.563839 1.423999 12 6 0 4.670870 6.022911 2.818363 13 6 0 4.425363 7.483149 4.851301 14 6 0 2.925402 7.294826 5.180926 15 6 0 2.069768 8.089615 4.135558 16 6 0 1.313788 7.389151 3.191948 17 6 0 0.638650 8.094491 2.203736 18 6 0 0.638885 9.495163 2.177023 19 6 0 1.427188 10.145334 3.095519 20 6 0 2.153029 9.479383 4.039607 21 6 0 2.572275 7.821418 6.510674 22 6 0 2.210267 7.097097 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215258 6.443644 12.212627 27 6 0 0.857617 6.921034 13.464293 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622556 9.153154 12.534084 30 6 0 0.980670 8.665578 11.286986 31 6 0 0.188209 8.776319 14.918943 32 1 0 4.962246 8.086600 0.483651 33 1 0 4.574563 5.079710 3.334967 34 1 0 1.295444 6.306360 3.159608 35 1 0 -0.023157 10.010618 1.482525 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578056 4.605299 10.009650 38 1 0 1.460659 5.391825 12.104703 39 1 0 0.812994 6.251914 14.317344 40 1 0 0.390605 10.204670 12.668832 41 1 0 1.034849 9.330059 10.431269 42 1 0 4.729542 8.509725 5.044910 43 1 0 5.000979 6.799671 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165630 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470616 3.998482 4.632646 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746688 4.761307 4.199634 4.222801 10 N 9.350052 14.772621 11.586175 11.713421 11.598237 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580277 5.179620 4.879062 2.998793 3.682590 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097578 2.351114 3.640562 2.777575 2.518478 17 C 6.407888 1.344088 4.111137 4.165860 3.854084 18 C 7.147747 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524886 6.629816 4.442438 4.359705 24 C 2.562703 8.665307 6.088161 4.896625 4.846888 25 C 3.993159 9.902542 7.084263 6.353099 6.278001 26 C 4.687197 11.030530 8.429302 7.306325 7.219094 27 C 6.065417 12.208965 9.442359 8.645343 8.545562 28 C 6.766601 12.375467 9.301524 9.129896 9.028252 29 C 6.313870 11.389230 8.105414 8.394263 8.303378 30 C 5.003751 10.120481 6.907152 7.009426 6.932583 31 C 8.190933 13.688710 10.543686 10.554300 10.444383 32 H 8.269702 5.156696 5.204178 5.567089 6.051174 33 H 5.038786 5.591034 5.505776 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417098 2.022427 35 H 8.148650 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298017 7.699152 5.220276 5.094002 38 H 4.398593 11.097889 8.805077 7.151993 7.071878 39 H 6.757445 13.097928 10.465308 9.435296 9.331054 40 H 7.149425 11.715823 8.245324 9.025123 8.935045 41 H 4.950277 9.396653 5.974862 6.570534 6.508307 42 H 4.901822 6.196343 2.366402 3.300646 4.063062 43 H 3.913200 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080824 16 C 4.034568 3.626498 3.383943 5.632835 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335295 4.362099 4.820891 6.961698 13.814761 19 C 5.412009 3.913242 4.400700 6.210331 12.999965 20 C 4.899346 3.272983 3.448522 5.075149 12.145065 21 C 5.695333 4.538402 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957147 6.838782 2.308627 7.765168 24 C 8.852587 7.979643 7.010180 1.343711 6.858038 25 C 10.272615 9.277847 8.369644 2.435455 5.388488 26 C 11.277928 10.434703 9.440927 3.712325 4.831186 27 C 12.596234 11.653716 10.710032 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139663 10.840687 10.125599 4.214260 3.511493 30 C 10.768600 9.523154 8.776189 2.830230 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827885 13.201356 35 H 6.133678 5.251467 5.824784 7.895462 14.509346 36 H 6.190330 4.678731 4.164562 2.552755 9.713806 37 H 9.218660 8.870243 7.696732 3.344740 7.698453 38 H 11.127161 10.485718 9.398087 4.066487 5.633198 39 H 13.402271 12.556029 11.561411 5.818868 3.484594 40 H 12.634965 11.193348 10.589001 4.856648 3.491354 41 H 10.162368 8.782746 8.145458 2.467475 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640913 23 C 8.806894 7.218517 5.641424 4.738768 5.883236 24 C 8.974040 7.624606 5.689300 4.788990 5.792466 25 C 10.328737 9.050331 7.007734 6.153478 7.062419 26 C 11.441278 10.018506 8.097807 7.286558 8.287247 27 C 12.703043 11.343868 9.339616 8.545738 9.479462 28 C 12.959990 11.785373 9.625551 8.829254 9.615488 29 C 11.995008 10.981006 8.733580 7.926249 8.588409 30 C 10.654058 9.608270 7.394735 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302394 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955484 6.557267 5.689066 6.847422 38 H 11.415868 9.845803 8.110176 7.328409 8.435423 39 H 13.575851 12.131043 10.206426 9.435257 10.422350 40 H 12.383787 11.525602 9.208678 8.423843 8.950408 41 H 9.942337 9.061689 6.785477 5.939905 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165855 5.524378 4.314033 23 C 6.509101 7.736557 8.338000 7.848754 6.698770 24 C 6.612694 7.740264 8.114285 7.460820 6.338333 25 C 7.918073 8.963331 9.218844 8.503294 7.447995 26 C 9.070631 10.160496 10.505109 9.842209 8.768887 27 C 10.293119 11.323652 11.579138 10.873454 9.851292 28 C 10.502777 11.427556 11.517004 10.733068 9.795340 29 C 9.532314 10.384465 10.362719 9.524619 8.637413 30 C 8.201822 9.107610 9.154040 8.336018 7.386556 31 C 11.862275 12.741439 12.770135 11.966730 11.077669 32 H 4.597016 4.653196 4.852114 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368903 8.601700 9.281317 8.861149 7.728434 38 H 9.134992 10.296080 10.773649 10.186382 9.068256 39 H 11.194576 12.254182 12.567273 11.893919 10.855603 40 H 9.929287 10.678605 10.518702 9.629452 8.837177 41 H 7.500180 8.329219 8.265386 7.391335 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729139 3.021944 2.507407 1.401804 27 C 7.218280 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469651 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942857 11.273786 33 H 4.648789 5.306278 6.699938 7.282976 8.733573 34 H 3.892986 4.636605 6.310905 6.641692 8.012569 35 H 6.067219 7.165130 9.292813 9.036997 10.083747 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199336 4.841623 2.722701 2.742881 2.165585 39 H 8.154907 6.878245 5.066317 4.656418 3.408449 40 H 6.954314 6.188698 5.904564 4.627129 3.408401 41 H 4.473336 3.765978 4.049545 2.664149 2.147983 42 H 2.697412 3.880048 6.081435 5.890116 7.081461 43 H 2.828947 3.538337 5.256496 5.446297 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422082 13.663953 13.865459 12.852369 11.528236 33 H 9.589479 10.945749 11.504647 10.809027 9.434466 34 H 9.054415 10.332282 10.679865 9.820275 8.468723 35 H 11.375063 12.405001 12.283320 11.103564 9.947073 36 H 6.241205 7.311720 7.303597 6.217306 4.921499 37 H 2.892101 4.220927 5.258384 5.288548 4.298177 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245911 9.402221 9.547362 8.565574 7.282983 43 H 7.731376 8.995346 9.398643 8.628814 7.304435 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066839 4.876006 3.505431 0.000000 35 H 13.494646 5.436344 6.991740 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590162 10.691906 7.331815 7.063749 10.222192 38 H 4.581907 12.432690 9.311396 8.993241 11.677569 39 H 2.669250 14.558620 11.667736 11.168294 13.399984 40 H 2.672855 13.185778 11.440794 10.317019 11.195638 41 H 4.600288 10.766881 8.997363 7.879576 9.036733 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589294 2.240905 0.000000 39 H 8.311504 4.674707 2.460691 0.000000 40 H 6.547361 6.311438 4.962533 4.303520 0.000000 41 H 4.118547 4.774536 4.300161 4.962437 2.487304 42 H 2.700719 7.058686 8.381383 10.315769 8.934394 43 H 3.403371 6.086129 7.641352 9.793950 9.193230 41 42 43 41 H 0.000000 42 H 6.583051 0.000000 43 H 6.829267 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159413085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709750427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000037 0.000022 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3191 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3261 1768. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.94D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 0.000000002 0.000000002 2 9 -0.000000484 -0.000000442 0.000000210 3 9 -0.000000723 0.000000176 -0.000000081 4 8 0.000000180 0.000000106 -0.000000057 5 1 0.000000207 -0.000000069 0.000000033 6 7 -0.000000218 0.000000556 -0.000000240 7 7 -0.000000532 0.000000569 -0.000000247 8 7 -0.000000244 0.000000521 -0.000000228 9 7 0.000000141 -0.000000084 0.000000069 10 7 0.000000516 -0.000000491 0.000000225 11 6 -0.000000507 0.000000559 -0.000000254 12 6 -0.000000061 0.000000519 -0.000000253 13 6 -0.000000166 0.000000473 -0.000000213 14 6 -0.000000105 0.000000129 -0.000000079 15 6 -0.000000342 -0.000000000 0.000000035 16 6 -0.000000321 -0.000000180 0.000000060 17 6 -0.000000553 -0.000000311 0.000000128 18 6 -0.000000837 -0.000000307 0.000000139 19 6 -0.000000868 -0.000000106 0.000000092 20 6 -0.000000636 0.000000028 0.000000017 21 6 -0.000000086 0.000000093 -0.000000030 22 6 0.000000167 -0.000000011 -0.000000004 23 6 0.000000660 -0.000000055 0.000000035 24 6 0.000000422 -0.000000124 0.000000044 25 6 0.000000454 -0.000000198 0.000000062 26 6 0.000000732 -0.000000205 0.000000052 27 6 0.000000755 -0.000000330 0.000000109 28 6 0.000000488 -0.000000352 0.000000133 29 6 0.000000211 -0.000000314 0.000000109 30 6 0.000000195 -0.000000280 0.000000111 31 6 0.000000488 -0.000000413 0.000000236 32 1 -0.000000700 0.000000595 -0.000000258 33 1 0.000000181 0.000000506 -0.000000231 34 1 -0.000000085 -0.000000173 0.000000077 35 1 -0.000001007 -0.000000425 0.000000206 36 1 -0.000000293 0.000000099 -0.000000036 37 1 0.000000904 -0.000000112 0.000000031 38 1 0.000000929 -0.000000151 0.000000063 39 1 0.000000959 -0.000000303 0.000000132 40 1 -0.000000000 -0.000000374 0.000000180 41 1 -0.000000028 -0.000000243 0.000000119 42 1 -0.000000362 0.000000540 -0.000000234 43 1 0.000000028 0.000000582 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001007 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000010 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 7.73D-12 DEPred=-1.27D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.14453355D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22489 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 -0.00000 0.00000 0.00000 0.00000 -0.83160 D7 1.26134 0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12737 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96711 -0.00000 0.00000 -0.00001 -0.00001 -2.96712 D80 0.17259 -0.00000 0.00000 -0.00001 -0.00001 0.17257 D81 0.19365 -0.00000 0.00000 -0.00001 -0.00001 0.19364 D82 -2.94984 -0.00000 0.00000 -0.00001 -0.00001 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.714001D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190903 5.320775 7.767732 2 9 0 -0.083846 7.408588 1.301453 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705923 5.902439 5.080488 5 1 0 1.753003 5.744105 5.047657 6 7 0 4.790328 6.209165 1.518911 7 7 0 4.790072 8.214295 2.570608 8 7 0 4.681793 7.206344 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178041 15.967688 11 6 0 4.855794 7.563843 1.423998 12 6 0 4.670874 6.022915 2.818363 13 6 0 4.425365 7.483153 4.851300 14 6 0 2.925404 7.294826 5.180926 15 6 0 2.069768 8.089613 4.135559 16 6 0 1.313788 7.389148 3.191950 17 6 0 0.638648 8.094486 2.203738 18 6 0 0.638880 9.495158 2.177025 19 6 0 1.427182 10.145331 3.095520 20 6 0 2.153025 9.479382 4.039608 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215242 6.443642 12.212624 27 6 0 0.857602 6.921032 13.464290 28 6 0 0.557677 8.280373 13.629492 29 6 0 0.622571 9.153158 12.534086 30 6 0 0.980684 8.665581 11.286989 31 6 0 0.188210 8.776320 14.918942 32 1 0 4.962243 8.086604 0.483649 33 1 0 4.574570 5.079713 3.334967 34 1 0 1.295447 6.306356 3.159610 35 1 0 -0.023165 10.010610 1.482528 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460631 5.391820 12.104698 39 1 0 0.812967 6.251910 14.317338 40 1 0 0.390632 10.204676 12.668836 41 1 0 1.034875 9.330064 10.431273 42 1 0 4.729541 8.509730 5.044909 43 1 0 5.000983 6.799676 5.480930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024289 5.449542 4.138074 4.679068 7 N 6.491397 5.100490 3.470616 3.998482 4.632645 8 N 5.317809 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746686 4.761307 4.199634 4.222802 10 N 9.350053 14.772618 11.586173 11.713422 11.598238 11 C 7.237123 4.943598 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879062 2.998793 3.682589 13 C 4.263129 5.739334 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536469 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407885 1.344088 4.111137 4.165860 3.854083 18 C 7.147744 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669617 22 C 1.781323 6.744142 4.200557 2.863966 2.956004 23 C 1.696514 8.524882 6.629816 4.442438 4.359705 24 C 2.562703 8.665303 6.088161 4.896625 4.846888 25 C 3.993159 9.902538 7.084263 6.353099 6.278001 26 C 4.687197 11.030522 8.429303 7.306326 7.219092 27 C 6.065418 12.208958 9.442360 8.645343 8.545561 28 C 6.766601 12.375465 9.301523 9.129897 9.028253 29 C 6.313870 11.389232 8.105411 8.394263 8.303381 30 C 5.003751 10.120483 6.907149 7.009426 6.932586 31 C 8.190933 13.688708 10.543685 10.554300 10.444385 32 H 8.269703 5.156697 5.204178 5.567089 6.051173 33 H 5.038788 5.591035 5.505776 2.686180 3.366893 34 H 4.796665 2.563223 4.533533 2.417099 2.022426 35 H 8.148646 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298013 7.699152 5.220276 5.094002 38 H 4.398593 11.097877 8.805081 7.151994 7.071875 39 H 6.757445 13.097918 10.465311 9.435296 9.331052 40 H 7.149426 11.715828 8.245319 9.025123 8.935050 41 H 4.950278 9.396660 5.974856 6.570534 6.508312 42 H 4.901824 6.196344 2.366401 3.300646 4.063061 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670259 12.080823 16 C 4.034569 3.626498 3.383943 5.632834 12.978981 17 C 4.610843 4.169325 4.327231 6.712184 13.826954 18 C 5.335297 4.362100 4.820891 6.961696 13.814757 19 C 5.412010 3.913242 4.400701 6.210330 12.999962 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793039 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838784 2.308627 7.765169 24 C 8.852588 7.979644 7.010181 1.343711 6.858038 25 C 10.272616 9.277847 8.369645 2.435455 5.388488 26 C 11.277931 10.434707 9.440932 3.712326 4.831186 27 C 12.596236 11.653719 10.710036 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139661 10.840684 10.125596 4.214259 3.511493 30 C 10.768598 9.523150 8.776186 2.830229 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862064 4.024868 3.517127 5.827884 13.201355 35 H 6.133680 5.251468 5.824785 7.895460 14.509342 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218661 8.870244 7.696733 3.344740 7.698455 38 H 11.127167 10.485725 9.398096 4.066489 5.633198 39 H 13.402275 12.556034 11.561417 5.818868 3.484595 40 H 12.634962 11.193342 10.588996 4.856646 3.491354 41 H 10.162364 8.782739 8.145451 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906993 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573794 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640913 23 C 8.806895 7.218519 5.641426 4.738768 5.883234 24 C 8.974041 7.624607 5.689302 4.788990 5.792465 25 C 10.328738 9.050332 7.007735 6.153478 7.062417 26 C 11.441282 10.018510 8.097812 7.286559 8.287244 27 C 12.703046 11.343872 9.339620 8.545739 9.479460 28 C 12.959990 11.785374 9.625551 8.829253 9.615487 29 C 11.995005 10.981004 8.733576 7.926247 8.588409 30 C 10.654055 9.608268 7.394731 6.553236 7.256775 31 C 14.330735 13.194678 10.999235 10.223308 10.967825 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155682 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654530 7.955485 6.557269 5.689066 6.847421 38 H 11.415874 9.845810 8.110185 7.328412 8.435421 39 H 13.575855 12.131048 10.206432 9.435258 10.422348 40 H 12.383782 11.525598 9.208671 8.423841 8.950408 41 H 9.942332 9.061684 6.785470 5.939902 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542734 5.742094 6.165854 5.524377 4.314032 23 C 6.509099 7.736553 8.337996 7.848752 6.698768 24 C 6.612692 7.740262 8.114282 7.460817 6.338332 25 C 7.918071 8.963328 9.218841 8.503291 7.447993 26 C 9.070626 10.160490 10.505103 9.842206 8.768885 27 C 10.293115 11.323646 11.579132 10.873450 9.851290 28 C 10.502775 11.427553 11.517000 10.733065 9.795338 29 C 9.532315 10.384466 10.362718 9.524617 8.637411 30 C 8.201823 9.107611 9.154040 8.336017 7.386554 31 C 11.862273 12.741437 12.770132 11.966727 11.077667 32 H 4.597016 4.653197 4.852115 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968573 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368900 8.601696 9.281313 8.861146 7.728433 38 H 9.134986 10.296071 10.773641 10.186377 9.068255 39 H 11.194570 12.254174 12.567265 11.893914 10.855601 40 H 9.929289 10.678609 10.518704 9.629451 8.837175 41 H 7.500183 8.329225 8.265390 7.391335 6.490450 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648790 5.306278 6.699940 7.282978 8.733575 34 H 3.892986 4.636604 6.310903 6.641690 8.012567 35 H 6.067218 7.165128 9.292809 9.036993 10.083743 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199339 4.841625 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188697 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081463 43 H 2.828948 3.538339 5.256500 5.446299 6.767970 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422085 13.663955 13.865459 12.852366 11.528233 33 H 9.589483 10.945752 11.504648 10.809026 9.434464 34 H 9.054410 10.332278 10.679864 9.820277 8.468725 35 H 11.375055 12.404993 12.283315 11.103564 9.947073 36 H 6.241207 7.311721 7.303596 6.217304 4.921496 37 H 2.892100 4.220926 5.258386 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245918 9.402226 9.547363 8.565569 7.282978 43 H 7.731384 8.995353 9.398644 8.628811 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494642 5.436346 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527121 5.885844 37 H 6.590164 10.691907 7.331817 7.063746 10.222187 38 H 4.581907 12.432696 9.311403 8.993234 11.677558 39 H 2.669250 14.558624 11.667741 11.168288 13.399974 40 H 2.672855 13.185773 11.440791 10.317023 11.195640 41 H 4.600288 10.766876 8.997360 7.879581 9.036737 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777104 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589297 2.240901 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547357 6.311441 4.962533 4.303520 0.000000 41 H 4.118542 4.774539 4.300161 4.962437 2.487304 42 H 2.700719 7.058688 8.381394 10.315777 8.934385 43 H 3.403370 6.086133 7.641365 9.793959 9.193223 41 42 43 41 H 0.000000 42 H 6.583040 0.000000 43 H 6.829258 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410381 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159519018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709856441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000011 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3172 1134. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 0.000000052 0.000000141 2 9 -0.000000524 -0.000000505 0.000000144 3 9 -0.000000644 0.000000261 0.000000020 4 8 0.000000115 0.000000111 -0.000000035 5 1 0.000000254 -0.000000072 0.000000013 6 7 -0.000000207 0.000000526 -0.000000232 7 7 -0.000000507 0.000000563 -0.000000211 8 7 -0.000000241 0.000000521 -0.000000225 9 7 0.000000176 -0.000000323 -0.000000010 10 7 0.000000537 -0.000000519 0.000000155 11 6 -0.000000523 0.000000551 -0.000000251 12 6 -0.000000078 0.000000522 -0.000000247 13 6 -0.000000140 0.000000499 -0.000000185 14 6 -0.000000187 0.000000164 0.000000095 15 6 -0.000000267 -0.000000206 0.000000116 16 6 -0.000000268 -0.000000160 0.000000108 17 6 -0.000000602 -0.000000419 0.000000134 18 6 -0.000001033 -0.000000719 -0.000000100 19 6 -0.000000831 0.000000917 0.000000095 20 6 -0.000000520 -0.000000433 0.000000167 21 6 -0.000000142 0.000000019 0.000000140 22 6 0.000000198 0.000000153 -0.000000024 23 6 0.000000690 -0.000000069 -0.000000081 24 6 0.000000449 0.000000037 -0.000000120 25 6 0.000000451 -0.000000221 0.000000104 26 6 0.000000742 -0.000000196 0.000000029 27 6 0.000000769 -0.000000335 0.000000099 28 6 0.000000492 -0.000000364 0.000000124 29 6 0.000000205 -0.000000322 0.000000095 30 6 0.000000194 -0.000000295 0.000000096 31 6 0.000000474 -0.000000392 0.000000284 32 1 -0.000000696 0.000000612 -0.000000285 33 1 0.000000182 0.000000516 -0.000000245 34 1 -0.000000089 -0.000000156 0.000000072 35 1 -0.000001049 -0.000000336 0.000000137 36 1 -0.000000287 -0.000000019 -0.000000067 37 1 0.000000921 -0.000000033 -0.000000018 38 1 0.000000933 -0.000000100 0.000000079 39 1 0.000000975 -0.000000281 0.000000118 40 1 -0.000000014 -0.000000395 0.000000178 41 1 -0.000000049 -0.000000271 0.000000155 42 1 -0.000000363 0.000000508 -0.000000252 43 1 0.000000012 0.000000609 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001049 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000086 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 Trust test= 0.00D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.09026964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96185 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23251 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 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0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00001 0.00001 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91990 D42 -1.10618 -0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23925 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92977 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26746 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13334 D77 -3.10917 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96712 0.00000 0.00000 0.00008 0.00008 -2.96705 D80 0.17257 0.00000 0.00000 0.00008 0.00008 0.17265 D81 0.19364 0.00000 0.00000 0.00008 0.00008 0.19372 D82 -2.94985 0.00000 0.00000 0.00008 0.00008 -2.94977 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.614551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190882 5.320779 7.767729 2 9 0 -0.083827 7.408630 1.301425 3 9 0 3.023858 10.139019 4.855573 4 8 0 2.705888 5.902442 5.080485 5 1 0 1.752965 5.744122 5.047653 6 7 0 4.790315 6.209140 1.518920 7 7 0 4.790086 8.214269 2.570617 8 7 0 4.681785 7.206319 3.464347 9 7 0 1.891356 7.702496 8.786325 10 7 0 -0.112503 9.178023 15.967698 11 6 0 4.855803 7.563816 1.424008 12 6 0 4.670851 6.022891 2.818371 13 6 0 4.425353 7.483132 4.851307 14 6 0 2.925387 7.294826 5.180925 15 6 0 2.069769 8.089625 4.135552 16 6 0 1.313789 7.389170 3.191935 17 6 0 0.638667 8.094518 2.203718 18 6 0 0.638918 9.495190 2.177006 19 6 0 1.427219 10.145354 3.095509 20 6 0 2.153045 9.479393 4.039604 21 6 0 2.572262 7.821421 6.510673 22 6 0 2.210254 7.097101 7.635759 23 6 0 1.754861 5.480953 9.399412 24 6 0 1.646969 6.822434 9.771883 25 6 0 1.277033 7.306408 11.109505 26 6 0 1.215340 6.443658 12.212642 27 6 0 0.857701 6.921043 13.464311 28 6 0 0.557680 8.280365 13.629498 29 6 0 0.622482 9.153137 12.534076 30 6 0 0.980595 8.665565 11.286977 31 6 0 0.188213 8.776307 14.918950 32 1 0 4.962266 8.086576 0.483660 33 1 0 4.574528 5.079691 3.334974 34 1 0 1.295435 6.306379 3.159594 35 1 0 -0.023111 10.010652 1.482500 36 1 0 2.585209 8.898029 6.640207 37 1 0 1.578042 4.605306 10.009651 38 1 0 1.460808 5.391854 12.104726 39 1 0 0.813141 6.251933 14.317372 40 1 0 0.390470 10.204641 12.668815 41 1 0 1.034715 9.330038 10.431248 42 1 0 4.729541 8.509706 5.044917 43 1 0 5.000958 6.799649 5.480940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165648 0.000000 3 F 5.691217 5.453870 0.000000 4 O 2.797292 4.932789 4.254442 0.000000 5 H 2.787437 4.492061 4.578994 0.966543 0.000000 6 N 6.825969 5.024276 5.449548 4.138073 4.679070 7 N 6.491388 5.100483 3.470625 3.998483 4.632649 8 N 5.317796 5.237387 3.644853 2.866386 3.636326 9 N 2.607649 7.746705 4.761305 4.199632 4.222802 10 N 9.350048 14.772648 11.586182 11.713418 11.598234 11 C 7.237114 4.943587 4.665118 4.555450 5.105849 12 C 5.580264 5.179610 4.879066 2.998791 3.682589 13 C 4.263115 5.739330 3.002988 2.346842 3.194427 14 C 3.335853 4.911093 2.864435 1.413153 1.948594 15 C 4.568795 3.624087 2.372495 2.466033 2.536470 16 C 5.097590 2.351114 3.640562 2.777574 2.518481 17 C 6.407903 1.344088 4.111137 4.165860 3.854087 18 C 7.147761 2.375444 3.643785 5.060671 4.853064 19 C 6.759390 3.604394 2.376367 4.855659 4.825746 20 C 5.585197 4.097472 1.363535 3.766118 3.889534 21 C 2.824686 5.861865 2.883498 2.397034 2.669615 22 C 1.781323 6.744156 4.200554 2.863964 2.956004 23 C 1.696514 8.524911 6.629812 4.442436 4.359710 24 C 2.562702 8.665329 6.088158 4.896622 4.846890 25 C 3.993158 9.902566 7.084261 6.353096 6.278002 26 C 4.687195 11.030579 8.429289 7.306320 7.219105 27 C 6.065415 12.209013 9.442350 8.645338 8.545570 28 C 6.766597 12.375494 9.301527 9.129893 9.028251 29 C 6.313867 11.389232 8.105429 8.394261 8.303367 30 C 5.003748 10.120480 6.907166 7.009424 6.932572 31 C 8.190929 13.688737 10.543692 10.554297 10.444382 32 H 8.269696 5.156686 5.204188 5.567090 6.051176 33 H 5.038771 5.591025 5.505779 2.686177 3.366891 34 H 4.796680 2.563223 4.533533 2.417098 2.022432 35 H 8.148667 2.609022 4.547320 6.104942 5.836783 36 H 3.771409 6.151801 2.217518 3.379473 3.629875 37 H 2.431807 9.298044 7.699149 5.220275 5.094009 38 H 4.398591 11.097954 8.805051 7.151985 7.071897 39 H 6.757443 13.097991 10.465293 9.435291 9.331068 40 H 7.149422 11.715809 8.245350 9.025122 8.935029 41 H 4.950275 9.396628 5.974889 6.570533 6.508286 42 H 4.901811 6.196339 2.366404 3.300646 4.063061 43 H 3.913181 6.610162 3.930827 2.496536 3.442577 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351460 0.000000 9 N 7.965504 6.877468 6.029605 0.000000 10 N 15.544101 14.298460 13.535383 7.600312 0.000000 11 C 1.359576 1.319895 2.078719 7.937940 15.453435 12 C 1.318156 2.208561 1.348298 6.794346 14.343644 13 C 3.586232 2.422630 1.437373 4.685470 12.125961 14 C 4.250524 3.337092 2.457520 3.772841 11.363524 15 C 4.217151 3.140809 2.837846 4.670267 12.080836 16 C 4.034561 3.626494 3.383938 5.632846 12.978999 17 C 4.610833 4.169320 4.327226 6.712200 13.826980 18 C 5.335289 4.362096 4.820887 6.961713 13.814790 19 C 5.412008 3.913243 4.400700 6.210343 12.999989 20 C 4.899347 3.272987 3.448523 5.075156 12.145080 21 C 5.695332 4.538404 3.756133 2.378312 9.923893 22 C 6.697829 5.793036 4.849853 1.338656 8.896440 23 C 8.476225 7.957138 6.838770 2.308627 7.765163 24 C 8.852579 7.979637 7.010170 1.343710 6.858037 25 C 10.272608 9.277842 8.369635 2.435455 5.388487 26 C 11.277905 10.434679 9.440898 3.712320 4.831186 27 C 12.596215 11.653696 10.710008 4.854138 3.507450 28 C 12.995049 11.841304 11.022346 5.056575 2.592704 29 C 12.139671 10.840706 10.125612 4.214266 3.511493 30 C 10.768608 9.523172 8.776203 2.830237 4.833904 31 C 14.398976 13.189937 12.404232 6.454677 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330951 33 H 2.149482 3.233619 2.133258 6.617836 14.083689 34 H 3.862054 4.024864 3.517120 5.827895 13.201369 35 H 6.133669 5.251462 5.824779 7.895481 14.509384 36 H 6.190331 4.678736 4.164564 2.552755 9.713812 37 H 9.218649 8.870235 7.696719 3.344739 7.698443 38 H 11.127123 10.485673 9.398038 4.066476 5.633200 39 H 13.402243 12.555998 11.561376 5.818862 3.484594 40 H 12.634985 11.193382 10.589030 4.856657 3.491354 41 H 10.162389 8.782783 8.145491 2.467488 5.656102 42 H 4.210577 2.492611 2.049219 4.764978 11.966586 43 H 4.011319 3.242777 2.081802 4.627129 11.906982 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200956 1.547257 0.000000 15 C 3.923128 3.573791 2.535530 1.567352 0.000000 16 C 3.962566 3.643642 3.527629 2.561684 1.397339 17 C 4.321322 4.574707 4.660741 3.838275 2.404175 18 C 4.698865 5.359542 5.053449 4.369562 2.803364 19 C 4.605805 5.252871 4.377106 3.836532 2.391773 20 C 4.220862 4.447264 3.131661 2.582917 1.395562 21 C 5.581674 4.612144 2.510354 1.473170 2.442464 22 C 6.767763 5.515042 3.578946 2.564512 3.640919 23 C 8.806886 7.218503 5.641410 4.738766 5.883244 24 C 8.974034 7.624595 5.689288 4.788987 5.792474 25 C 10.328732 9.050321 7.007723 6.153476 7.062427 26 C 11.441257 10.018479 8.097774 7.286549 8.287258 27 C 12.703026 11.343845 9.339588 8.545731 9.479474 28 C 12.959989 11.785365 9.625545 8.829254 9.615498 29 C 11.995023 10.981013 8.733595 7.926256 8.588417 30 C 10.654072 9.608277 7.394751 6.553244 7.256782 31 C 14.330736 13.194671 10.999231 10.223309 10.967837 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845708 3.321750 3.996805 34 H 4.155675 3.404443 3.747403 2.778407 2.175329 35 H 5.458409 6.302386 6.125850 5.454145 3.887052 36 H 5.843326 5.217543 2.930567 2.194422 2.681882 37 H 9.654521 7.955470 6.557253 5.689064 6.847431 38 H 11.415829 9.845759 8.110121 7.328391 8.435434 39 H 13.575824 12.131010 10.206386 9.435247 10.422365 40 H 12.383814 11.525621 9.208709 8.423855 8.950414 41 H 9.942366 9.061711 6.785516 5.939919 6.499673 42 H 3.744548 3.338443 1.088057 2.179312 2.842147 43 H 4.130826 2.793134 1.093119 2.154810 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760202 2.371293 1.373965 0.000000 20 C 2.406641 2.753487 2.400437 1.364420 0.000000 21 C 3.575558 4.728978 5.031897 4.286622 3.005128 22 C 4.542744 5.742107 6.165867 5.524388 4.314038 23 C 6.509117 7.736577 8.338020 7.848769 6.698777 24 C 6.612708 7.740283 8.114305 7.460834 6.338341 25 C 7.918088 8.963352 9.218867 8.503311 7.448004 26 C 9.070659 10.160534 10.505147 9.842233 8.768896 27 C 10.293146 11.323690 11.579177 10.873480 9.851303 28 C 10.502793 11.427579 11.517030 10.733089 9.795353 29 C 9.532318 10.384470 10.362730 9.524633 8.637426 30 C 8.201823 9.107612 9.154047 8.336029 7.386567 31 C 11.862291 12.741462 12.770163 11.966753 11.077683 32 H 4.597011 4.653189 4.852108 4.853543 4.740928 33 H 3.998321 5.085266 6.027151 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841771 3.402635 35 H 3.403181 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905590 3.932129 2.699608 37 H 7.368920 8.601722 9.281339 8.861164 7.728442 38 H 9.135028 10.296129 10.773695 10.186407 9.068261 39 H 11.194611 12.254231 12.567321 11.893949 10.855614 40 H 9.929282 10.678599 10.518703 9.629463 8.837191 41 H 7.500167 8.329203 8.265376 7.391337 6.490462 42 H 4.044317 4.998004 5.092081 4.169037 2.930747 43 H 4.379759 5.607714 6.099944 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806671 2.435116 0.000000 24 C 3.534067 2.226152 1.396405 0.000000 25 C 4.805426 3.603001 2.546571 1.469802 0.000000 26 C 6.020957 4.729133 3.021945 2.507406 1.401804 27 C 7.218274 5.986017 4.404788 3.777127 2.422696 28 C 7.412614 6.328983 5.211869 4.265362 2.795788 29 C 6.469660 5.544530 4.959167 3.756522 2.422447 30 C 5.104808 4.159751 3.782082 2.477235 1.402384 31 C 8.791736 7.742948 6.616573 5.695427 4.225873 32 H 6.489015 7.726911 9.826869 9.942853 11.273783 33 H 4.648787 5.306269 6.699921 7.282963 8.733560 34 H 3.892989 4.636614 6.310921 6.641705 8.012582 35 H 6.067225 7.165144 9.292839 9.037021 10.083776 36 H 1.084451 2.091664 4.469799 3.872439 4.921302 37 H 4.855380 3.499156 1.081857 2.230907 2.931934 38 H 6.199319 4.841611 2.722706 2.742877 2.165584 39 H 8.154897 6.878240 5.066318 4.656417 3.408449 40 H 6.954328 6.188705 5.904556 4.627130 3.408401 41 H 4.473354 3.765987 4.049537 2.664150 2.147983 42 H 2.697411 3.880042 6.081422 5.890105 7.081452 43 H 2.828945 3.538326 5.256474 5.446278 6.767951 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422064 13.663938 13.865461 12.852385 11.528251 33 H 9.589450 10.945723 11.504635 10.809029 9.434469 34 H 9.054443 10.332308 10.679878 9.820275 8.468720 35 H 11.375111 12.405051 12.283354 11.103578 9.947082 36 H 6.241195 7.311713 7.303600 6.217320 4.921513 37 H 2.892104 4.220925 5.258374 5.288534 4.298164 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877378 3.399732 2.150143 1.084769 42 H 8.245874 9.402190 9.547358 8.565596 7.283007 43 H 7.731329 8.995305 9.398629 8.628828 7.304452 31 32 33 34 35 31 C 0.000000 32 H 15.219885 0.000000 33 H 12.926455 4.161934 0.000000 34 H 12.066852 4.876001 3.505421 0.000000 35 H 13.494682 5.436335 6.991733 4.274675 0.000000 36 H 8.619629 6.649205 5.427860 4.527122 5.885847 37 H 6.590152 10.691899 7.331799 7.063766 10.222219 38 H 4.581908 12.432655 9.311351 8.993280 11.677628 39 H 2.669250 14.558597 11.667701 11.168329 13.400046 40 H 2.672854 13.185808 11.440806 10.317009 11.195638 41 H 4.600288 10.766911 8.997380 7.879559 9.036721 42 H 10.871580 4.586749 3.835745 4.494683 6.126284 43 H 10.777092 5.160474 2.783033 4.400325 7.179090 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589273 2.240925 0.000000 39 H 8.311493 4.674711 2.460693 0.000000 40 H 6.547384 6.311421 4.962533 4.303520 0.000000 41 H 4.118575 4.774521 4.300160 4.962437 2.487305 42 H 2.700723 7.058673 8.381319 10.315723 8.934437 43 H 3.403372 6.086108 7.641275 9.793892 9.193265 41 42 43 41 H 0.000000 42 H 6.583103 0.000000 43 H 6.829312 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410392 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158801663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709138548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000074 0.000044 -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3029 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000000113 -0.000000083 2 9 -0.000000425 -0.000000369 0.000000290 3 9 -0.000000810 0.000000071 -0.000000212 4 8 0.000000205 -0.000000000 -0.000000079 5 1 0.000000160 -0.000000096 0.000000043 6 7 -0.000000313 0.000000586 -0.000000298 7 7 -0.000000590 0.000000498 -0.000000321 8 7 -0.000000292 0.000000501 -0.000000201 9 7 0.000000169 0.000000151 -0.000000073 10 7 0.000000498 -0.000000472 0.000000261 11 6 -0.000000396 0.000000650 -0.000000272 12 6 0.000000045 0.000000546 -0.000000209 13 6 -0.000000226 0.000000390 -0.000000242 14 6 0.000000089 0.000000474 -0.000000213 15 6 -0.000000460 0.000000028 -0.000000038 16 6 -0.000000339 -0.000000048 0.000000048 17 6 -0.000000495 -0.000000214 0.000000128 18 6 -0.000000607 0.000000065 0.000000423 19 6 -0.000000966 -0.000001053 -0.000000016 20 6 -0.000000774 0.000000403 -0.000000081 21 6 -0.000000072 0.000000088 -0.000000343 22 6 0.000000084 -0.000000003 0.000000143 23 6 0.000000635 -0.000000113 0.000000078 24 6 0.000000399 -0.000000287 0.000000303 25 6 0.000000439 -0.000000177 0.000000066 26 6 0.000000724 -0.000000226 0.000000084 27 6 0.000000725 -0.000000315 0.000000146 28 6 0.000000480 -0.000000354 0.000000160 29 6 0.000000212 -0.000000277 0.000000149 30 6 0.000000202 -0.000000260 0.000000098 31 6 0.000000505 -0.000000426 0.000000211 32 1 -0.000000707 0.000000571 -0.000000239 33 1 0.000000174 0.000000495 -0.000000200 34 1 -0.000000085 -0.000000180 0.000000080 35 1 -0.000000945 -0.000000526 0.000000314 36 1 -0.000000298 0.000000198 -0.000000027 37 1 0.000000873 -0.000000231 0.000000111 38 1 0.000000917 -0.000000215 0.000000054 39 1 0.000000942 -0.000000319 0.000000140 40 1 0.000000012 -0.000000347 0.000000183 41 1 -0.000000004 -0.000000201 0.000000071 42 1 -0.000000343 0.000000539 -0.000000224 43 1 0.000000050 0.000000571 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001053 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000090 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 3.64D-12 DEPred=-1.61D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.98372408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36998 0.63002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 -0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53924 0.00000 0.00000 -0.00000 0.00000 2.53924 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 -0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04931 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 -0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 -0.00000 1.94706 A23 1.95965 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0.08180 D59 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09674 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 -0.00000 0.00000 -3.12354 D73 -3.07339 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 0.00000 0.00000 0.01007 D76 3.13334 0.00000 0.00000 0.00000 0.00000 3.13335 D77 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-0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.524627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083839 7.408603 1.301443 3 9 0 3.023846 10.139019 4.855568 4 8 0 2.705910 5.902440 5.080487 5 1 0 1.752989 5.744111 5.047655 6 7 0 4.790324 6.209156 1.518914 7 7 0 4.790078 8.214286 2.570611 8 7 0 4.681790 7.206335 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112504 9.178034 15.967692 11 6 0 4.855798 7.563833 1.424001 12 6 0 4.670866 6.022906 2.818366 13 6 0 4.425360 7.483145 4.851303 14 6 0 2.925398 7.294826 5.180925 15 6 0 2.069768 8.089618 4.135556 16 6 0 1.313788 7.389156 3.191944 17 6 0 0.638655 8.094498 2.203731 18 6 0 0.638893 9.495170 2.177019 19 6 0 1.427195 10.145340 3.095516 20 6 0 2.153032 9.479385 4.039606 21 6 0 2.572271 7.821419 6.510674 22 6 0 2.210263 7.097099 7.635760 23 6 0 1.754867 5.480950 9.399412 24 6 0 1.646970 6.822431 9.771882 25 6 0 1.277032 7.306406 11.109503 26 6 0 1.215278 6.443648 12.212631 27 6 0 0.857639 6.921036 13.464297 28 6 0 0.557678 8.280370 13.629495 29 6 0 0.622538 9.153150 12.534082 30 6 0 0.980651 8.665575 11.286984 31 6 0 0.188211 8.776315 14.918945 32 1 0 4.962254 8.086594 0.483654 33 1 0 4.574554 5.079705 3.334969 34 1 0 1.295442 6.306364 3.159604 35 1 0 -0.023146 10.010626 1.482518 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578052 4.605301 10.009650 38 1 0 1.460696 5.391832 12.104708 39 1 0 0.813032 6.251918 14.317351 40 1 0 0.390572 10.204663 12.668828 41 1 0 1.034816 9.330054 10.431264 42 1 0 4.729541 8.509721 5.044912 43 1 0 5.000973 6.799666 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165635 0.000000 3 F 5.691218 5.453869 0.000000 4 O 2.797294 4.932789 4.254442 0.000000 5 H 2.787434 4.492057 4.578995 0.966543 0.000000 6 N 6.825977 5.024285 5.449545 4.138074 4.679069 7 N 6.491394 5.100489 3.470620 3.998483 4.632647 8 N 5.317804 5.237391 3.644850 2.866386 3.636324 9 N 2.607648 7.746693 4.761306 4.199633 4.222803 10 N 9.350051 14.772629 11.586176 11.713420 11.598237 11 C 7.237120 4.943596 4.665114 4.555451 5.105847 12 C 5.580273 5.179617 4.879063 2.998792 3.682589 13 C 4.263124 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097581 2.351114 3.640562 2.777575 2.518478 17 C 6.407892 1.344088 4.111137 4.165860 3.854084 18 C 7.147750 2.375444 3.643785 5.060672 4.853061 19 C 6.759382 3.604394 2.376367 4.855659 4.825744 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824686 5.861862 2.883499 2.397035 2.669617 22 C 1.781323 6.744147 4.200555 2.863965 2.956005 23 C 1.696514 8.524892 6.629814 4.442437 4.359707 24 C 2.562702 8.665313 6.088159 4.896624 4.846890 25 C 3.993159 9.902549 7.084261 6.353098 6.278002 26 C 4.687196 11.030543 8.429297 7.306323 7.219097 27 C 6.065416 12.208978 9.442356 8.645341 8.545565 28 C 6.766600 12.375475 9.301524 9.129895 9.028253 29 C 6.313869 11.389232 8.105417 8.394262 8.303377 30 C 5.003750 10.120482 6.907155 7.009425 6.932582 31 C 8.190932 13.688719 10.543687 10.554299 10.444384 32 H 8.269701 5.156695 5.204183 5.567090 6.051174 33 H 5.038781 5.591031 5.505777 2.686178 3.366891 34 H 4.796671 2.563223 4.533533 2.417099 2.022428 35 H 8.148654 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217520 3.379474 3.629878 37 H 2.431806 9.298024 7.699150 5.220276 5.094005 38 H 4.398592 11.097905 8.805069 7.151990 7.071884 39 H 6.757444 13.097945 10.465303 9.435294 9.331058 40 H 7.149424 11.715821 8.245330 9.025123 8.935043 41 H 4.950277 9.396648 5.974868 6.570534 6.508303 42 H 4.901819 6.196342 2.366402 3.300646 4.063061 43 H 3.913195 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029608 0.000000 10 N 15.544103 14.298458 13.535384 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125963 14 C 4.250524 3.337091 2.457520 3.772841 11.363523 15 C 4.217153 3.140809 2.837847 4.670262 12.080828 16 C 4.034567 3.626497 3.383941 5.632838 12.978988 17 C 4.610840 4.169324 4.327230 6.712189 13.826964 18 C 5.335295 4.362100 4.820890 6.961702 13.814769 19 C 5.412011 3.913244 4.400702 6.210334 12.999972 20 C 4.899347 3.272986 3.448522 5.075151 12.145069 21 C 5.695333 4.538403 3.756133 2.378313 9.923891 22 C 6.697833 5.793038 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838778 2.308627 7.765167 24 C 8.852585 7.979642 7.010177 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277921 10.434696 9.440919 3.712324 4.831186 27 C 12.596228 11.653710 10.710025 4.854141 3.507450 28 C 12.995052 11.841304 11.022349 5.056574 2.592704 29 C 12.139665 10.840692 10.125602 4.214262 3.511493 30 C 10.768602 9.523158 8.776192 2.830232 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862061 4.024867 3.517124 5.827888 13.201361 35 H 6.133677 5.251467 5.824783 7.895467 14.509357 36 H 6.190330 4.678733 4.164562 2.552755 9.713808 37 H 9.218657 8.870241 7.696728 3.344739 7.698450 38 H 11.127150 10.485706 9.398074 4.066484 5.633199 39 H 13.402263 12.556021 11.561401 5.818866 3.484594 40 H 12.634971 11.193357 10.589008 4.856650 3.491354 41 H 10.162373 8.782755 8.145466 2.467478 5.656102 42 H 4.210577 2.492611 2.049219 4.764982 11.966586 43 H 4.011318 3.242777 2.081802 4.627137 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923130 3.573793 2.535531 1.567352 0.000000 16 C 3.962571 3.643648 3.527631 2.561685 1.397339 17 C 4.321329 4.574712 4.660743 3.838275 2.404175 18 C 4.698871 5.359547 5.053451 4.369562 2.803364 19 C 4.605808 5.252873 4.377106 3.836531 2.391773 20 C 4.220862 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612145 2.510355 1.473170 2.442462 22 C 6.767765 5.515047 3.578951 2.564513 3.640915 23 C 8.806892 7.218513 5.641420 4.738767 5.883237 24 C 8.974038 7.624603 5.689296 4.788989 5.792468 25 C 10.328736 9.050328 7.007730 6.153477 7.062421 26 C 11.441273 10.018499 8.097798 7.286556 8.287249 27 C 12.703039 11.343861 9.339608 8.545736 9.479465 28 C 12.959989 11.785371 9.625549 8.829253 9.615491 29 C 11.995012 10.981007 8.733583 7.926250 8.588411 30 C 10.654061 9.608271 7.394738 6.553239 7.256778 31 C 14.330736 13.194676 10.999234 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180738 4.658635 33 H 3.146711 1.079714 2.845707 3.321751 3.996807 34 H 4.155680 3.404449 3.747405 2.778408 2.175329 35 H 5.458417 6.302392 6.125853 5.454145 3.887052 36 H 5.843324 5.217542 2.930565 2.194421 2.681881 37 H 9.654527 7.955480 6.557263 5.689065 6.847424 38 H 11.415857 9.845791 8.110161 7.328404 8.435425 39 H 13.575844 12.131034 10.206415 9.435254 10.422354 40 H 12.383794 11.525607 9.208685 8.423846 8.950410 41 H 9.942345 9.061694 6.785487 5.939908 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130826 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760201 2.371293 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364420 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542738 5.742099 6.165858 5.524381 4.314034 23 C 6.509105 7.736562 8.338005 7.848758 6.698771 24 C 6.612698 7.740269 8.114290 7.460823 6.338335 25 C 7.918077 8.963336 9.218850 8.503298 7.447997 26 C 9.070638 10.160506 10.505119 9.842215 8.768889 27 C 10.293126 11.323662 11.579148 10.873461 9.851294 28 C 10.502782 11.427563 11.517011 10.733074 9.795343 29 C 9.532316 10.384468 10.362722 9.524623 8.637416 30 C 8.201823 9.107611 9.154043 8.336021 7.386559 31 C 11.862280 12.741446 12.770143 11.966736 11.077673 32 H 4.597016 4.653196 4.852115 4.853546 4.740928 33 H 3.998326 5.085271 6.027156 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841770 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368907 8.601705 9.281322 8.861153 7.728435 38 H 9.135001 10.296092 10.773660 10.186388 9.068257 39 H 11.194585 12.254195 12.567286 11.893927 10.855606 40 H 9.929287 10.678605 10.518703 9.629455 8.837181 41 H 7.500178 8.329216 8.265385 7.391336 6.490454 42 H 4.044320 4.998007 5.092084 4.169039 2.930748 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806672 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404788 3.777128 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544527 4.959171 3.756523 2.422447 30 C 5.104801 4.159747 3.782086 2.477235 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489014 7.726913 9.826874 9.942857 11.273785 33 H 4.648788 5.306275 6.699932 7.282972 8.733569 34 H 3.892987 4.636608 6.310910 6.641695 8.012573 35 H 6.067220 7.165134 9.292819 9.037003 10.083755 36 H 1.084451 2.091664 4.469799 3.872440 4.921302 37 H 4.855380 3.499156 1.081857 2.230907 2.931938 38 H 6.199332 4.841620 2.722702 2.742880 2.165585 39 H 8.154904 6.878244 5.066317 4.656417 3.408449 40 H 6.954317 6.188700 5.904562 4.627129 3.408401 41 H 4.473341 3.765980 4.049543 2.664149 2.147983 42 H 2.697412 3.880046 6.081431 5.890113 7.081459 43 H 2.828947 3.538334 5.256490 5.446291 6.767963 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422077 13.663949 13.865460 12.852373 11.528240 33 H 9.589470 10.945741 11.504643 10.809027 9.434465 34 H 9.054422 10.332289 10.679869 9.820277 8.468724 35 H 11.375075 12.405014 12.283329 11.103569 9.947076 36 H 6.241202 7.311718 7.303598 6.217310 4.921503 37 H 2.892101 4.220926 5.258381 5.288544 4.298173 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245901 9.402212 9.547361 8.565579 7.282989 43 H 7.731363 8.995335 9.398638 8.628817 7.304439 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066844 4.876006 3.505427 0.000000 35 H 13.494657 5.436345 6.991738 4.274675 0.000000 36 H 8.619625 6.649203 5.427860 4.527121 5.885844 37 H 6.590159 10.691904 7.331810 7.063753 10.222198 38 H 4.581907 12.432681 9.311383 8.993251 11.677584 39 H 2.669250 14.558614 11.667726 11.168303 13.400000 40 H 2.672855 13.185787 11.440796 10.317019 11.195639 41 H 4.600288 10.766890 8.997367 7.879573 9.036731 42 H 10.871581 4.586749 3.835744 4.494686 6.126287 43 H 10.777100 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589288 2.240909 0.000000 39 H 8.311501 4.674708 2.460692 0.000000 40 H 6.547367 6.311433 4.962533 4.303520 0.000000 41 H 4.118555 4.774532 4.300161 4.962437 2.487305 42 H 2.700720 7.058682 8.381366 10.315757 8.934404 43 H 3.403371 6.086123 7.641331 9.793934 9.193238 41 42 43 41 H 0.000000 42 H 6.583064 0.000000 43 H 6.829278 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158959867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709297138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000046 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3287 233. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000000045 -0.000000131 2 9 -0.000000443 -0.000000380 0.000000272 3 9 -0.000000821 0.000000091 -0.000000190 4 8 0.000000214 0.000000081 -0.000000066 5 1 0.000000179 -0.000000065 0.000000045 6 7 -0.000000229 0.000000553 -0.000000222 7 7 -0.000000538 0.000000579 -0.000000287 8 7 -0.000000232 0.000000503 -0.000000217 9 7 0.000000130 0.000000045 0.000000062 10 7 0.000000500 -0.000000478 0.000000267 11 6 -0.000000502 0.000000594 -0.000000240 12 6 -0.000000059 0.000000508 -0.000000268 13 6 -0.000000179 0.000000460 -0.000000237 14 6 -0.000000076 0.000000135 -0.000000154 15 6 -0.000000433 0.000000170 -0.000000090 16 6 -0.000000339 -0.000000134 0.000000049 17 6 -0.000000529 -0.000000269 0.000000135 18 6 -0.000000708 -0.000000096 0.000000288 19 6 -0.000000882 -0.000000751 0.000000104 20 6 -0.000000668 0.000000286 -0.000000031 21 6 -0.000000049 0.000000109 -0.000000136 22 6 0.000000163 -0.000000028 -0.000000012 23 6 0.000000642 -0.000000067 0.000000122 24 6 0.000000400 -0.000000200 0.000000175 25 6 0.000000456 -0.000000173 0.000000045 26 6 0.000000727 -0.000000193 0.000000112 27 6 0.000000755 -0.000000275 0.000000127 28 6 0.000000483 -0.000000331 0.000000140 29 6 0.000000191 -0.000000346 0.000000148 30 6 0.000000166 -0.000000250 0.000000153 31 6 0.000000523 -0.000000451 0.000000130 32 1 -0.000000701 0.000000582 -0.000000243 33 1 0.000000182 0.000000507 -0.000000229 34 1 -0.000000081 -0.000000179 0.000000079 35 1 -0.000000972 -0.000000471 0.000000246 36 1 -0.000000296 0.000000164 -0.000000020 37 1 0.000000884 -0.000000199 0.000000088 38 1 0.000000947 -0.000000201 0.000000055 39 1 0.000000966 -0.000000308 0.000000133 40 1 -0.000000001 -0.000000383 0.000000173 41 1 -0.000000029 -0.000000225 0.000000087 42 1 -0.000000356 0.000000560 -0.000000223 43 1 0.000000034 0.000000570 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000972 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000053 Search for a local minimum. Step number 214 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 0.00D+00 DEPred=-2.52D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.88156659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78589 0.21411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 -0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53924 0.00000 -0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 -0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 -0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 -0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 -0.00000 0.00000 -0.00000 2.77752 R36 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 -0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 -0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 -0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 -0.00000 0.00000 0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 -0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 0.00000 0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 -0.00000 0.00000 0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 -0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 0.00000 0.00000 -0.00000 0.00000 1.94706 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0.00000 0.00000 -3.11741 D41 1.91991 0.00000 -0.00000 0.00000 0.00000 1.91991 D42 -1.10618 0.00000 -0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 -0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 -0.00000 0.00000 0.00000 1.01786 D45 0.12738 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00616 D47 -1.92978 0.00000 0.00000 0.00000 0.00000 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21987 D49 2.26745 0.00000 0.00000 0.00000 0.00000 2.26745 D50 -0.86609 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 -0.00000 0.00000 3.03258 D55 0.02808 0.00000 -0.00000 0.00000 0.00000 0.02808 D56 3.10837 -0.00000 -0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 -0.00000 0.00000 0.00000 -2.99849 D58 0.08180 -0.00000 -0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 -0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 -0.00000 0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 -0.00000 0.00000 0.00000 0.10056 D65 0.09674 0.00000 -0.00000 0.00000 0.00000 0.09674 D66 -2.97876 0.00000 -0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 -0.00000 0.00000 0.00000 0.07609 D72 -3.12354 0.00000 -0.00000 0.00000 0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 -0.00000 0.00000 0.00000 0.01016 D75 0.01007 -0.00000 -0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 -0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 -0.00000 0.00000 0.01410 D79 -2.96709 0.00000 0.00001 -0.00000 0.00001 -2.96708 D80 0.17260 0.00000 0.00001 -0.00000 0.00001 0.17261 D81 0.19367 0.00000 0.00001 -0.00000 0.00001 0.19368 D82 -2.94982 0.00000 0.00001 -0.00000 0.00001 -2.94981 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 -0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 -0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 -0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 -0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 -0.00000 0.00000 -3.13875 D93 3.12389 0.00000 -0.00000 0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 -0.00000 0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.640274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190895 5.320776 7.767731 2 9 0 -0.083839 7.408611 1.301441 3 9 0 3.023852 10.139019 4.855568 4 8 0 2.705906 5.902440 5.080486 5 1 0 1.752984 5.744113 5.047656 6 7 0 4.790321 6.209153 1.518914 7 7 0 4.790079 8.214282 2.570612 8 7 0 4.681789 7.206331 3.464342 9 7 0 1.891360 7.702493 8.786325 10 7 0 -0.112508 9.178033 15.967692 11 6 0 4.855798 7.563830 1.424002 12 6 0 4.670863 6.022902 2.818366 13 6 0 4.425359 7.483141 4.851303 14 6 0 2.925396 7.294825 5.180925 15 6 0 2.069769 8.089620 4.135556 16 6 0 1.313788 7.389160 3.191943 17 6 0 0.638657 8.094504 2.203729 18 6 0 0.638899 9.495176 2.177017 19 6 0 1.427202 10.145342 3.095515 20 6 0 2.153037 9.479387 4.039606 21 6 0 2.572270 7.821419 6.510673 22 6 0 2.210262 7.097099 7.635760 23 6 0 1.754868 5.480950 9.399413 24 6 0 1.646971 6.822431 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215292 6.443650 12.212634 27 6 0 0.857652 6.921038 13.464301 28 6 0 0.557677 8.280370 13.629495 29 6 0 0.622524 9.153147 12.534080 30 6 0 0.980639 8.665573 11.286982 31 6 0 0.188209 8.776314 14.918945 32 1 0 4.962254 8.086591 0.483654 33 1 0 4.574549 5.079701 3.334969 34 1 0 1.295439 6.306368 3.159603 35 1 0 -0.023139 10.010633 1.482517 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578053 4.605301 10.009651 38 1 0 1.460722 5.391837 12.104714 39 1 0 0.813055 6.251923 14.317356 40 1 0 0.390548 10.204658 12.668824 41 1 0 1.034793 9.330050 10.431260 42 1 0 4.729543 8.509716 5.044913 43 1 0 5.000971 6.799660 5.480934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165639 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578996 0.966543 0.000000 6 N 6.825976 5.024285 5.449543 4.138074 4.679071 7 N 6.491393 5.100488 3.470618 3.998482 4.632648 8 N 5.317803 5.237392 3.644849 2.866386 3.636326 9 N 2.607649 7.746694 4.761308 4.199634 4.222800 10 N 9.350051 14.772630 11.586179 11.713421 11.598234 11 C 7.237119 4.943595 4.665112 4.555450 5.105849 12 C 5.580272 5.179618 4.879062 2.998792 3.682591 13 C 4.263122 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097584 2.351114 3.640562 2.777575 2.518480 17 C 6.407895 1.344088 4.111137 4.165860 3.854086 18 C 7.147754 2.375444 3.643785 5.060672 4.853063 19 C 6.759384 3.604392 2.376366 4.855658 4.825744 20 C 5.585194 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861862 2.883500 2.397035 2.669615 22 C 1.781323 6.744148 4.200557 2.863966 2.956003 23 C 1.696514 8.524897 6.629816 4.442438 4.359707 24 C 2.562703 8.665315 6.088161 4.896624 4.846888 25 C 3.993159 9.902551 7.084264 6.353098 6.278000 26 C 4.687196 11.030549 8.429298 7.306324 7.219097 27 C 6.065417 12.208984 9.442357 8.645342 8.545564 28 C 6.766600 12.375476 9.301526 9.129896 9.028251 29 C 6.313868 11.389228 8.105422 8.394262 8.303372 30 C 5.003750 10.120479 6.907160 7.009425 6.932577 31 C 8.190931 13.688719 10.543690 10.554299 10.444382 32 H 8.269700 5.156693 5.204180 5.567089 6.051176 33 H 5.038780 5.591032 5.505777 2.686179 3.366894 34 H 4.796674 2.563223 4.533533 2.417098 2.022430 35 H 8.148658 2.609022 4.547319 6.104942 5.836782 36 H 3.771409 6.151798 2.217521 3.379474 3.629876 37 H 2.431807 9.298029 7.699152 5.220277 5.094005 38 H 4.398593 11.097916 8.805068 7.151991 7.071886 39 H 6.757445 13.097953 10.465304 9.435295 9.331059 40 H 7.149424 11.715814 8.245336 9.025122 8.935037 41 H 4.950276 9.396640 5.974875 6.570533 6.508297 42 H 4.901817 6.196343 2.366402 3.300646 4.063062 43 H 3.913191 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029608 0.000000 10 N 15.544104 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453434 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217153 3.140808 2.837847 4.670263 12.080829 16 C 4.034567 3.626497 3.383942 5.632839 12.978988 17 C 4.610839 4.169323 4.327230 6.712191 13.826964 18 C 5.335293 4.362098 4.820890 6.961704 13.814771 19 C 5.412008 3.913241 4.400700 6.210336 12.999974 20 C 4.899346 3.272984 3.448522 5.075152 12.145070 21 C 5.695333 4.538403 3.756134 2.378313 9.923892 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957143 6.838777 2.308627 7.765166 24 C 8.852584 7.979641 7.010176 1.343711 6.858038 25 C 10.272613 9.277845 8.369641 2.435455 5.388488 26 C 11.277920 10.434693 9.440916 3.712323 4.831186 27 C 12.596227 11.653708 10.710023 4.854140 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139667 10.840695 10.125605 4.214262 3.511493 30 C 10.768604 9.523161 8.776195 2.830233 4.833904 31 C 14.398979 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330948 33 H 2.149482 3.233619 2.133258 6.617842 14.083697 34 H 3.862061 4.024867 3.517125 5.827889 13.201360 35 H 6.133676 5.251466 5.824782 7.895469 14.509359 36 H 6.190330 4.678733 4.164563 2.552755 9.713809 37 H 9.218656 8.870240 7.696727 3.344740 7.698450 38 H 11.127147 10.485700 9.398068 4.066483 5.633199 39 H 13.402261 12.556017 11.561398 5.818866 3.484594 40 H 12.634974 11.193362 10.589013 4.856651 3.491354 41 H 10.162376 8.782761 8.145471 2.467480 5.656102 42 H 4.210577 2.492611 2.049219 4.764982 11.966587 43 H 4.011318 3.242777 2.081802 4.627137 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547257 0.000000 15 C 3.923128 3.573793 2.535531 1.567352 0.000000 16 C 3.962570 3.643648 3.527632 2.561685 1.397339 17 C 4.321327 4.574713 4.660743 3.838275 2.404175 18 C 4.698868 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252871 4.377105 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582916 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515047 3.578951 2.564514 3.640916 23 C 8.806891 7.218512 5.641418 4.738768 5.883240 24 C 8.974038 7.624603 5.689296 4.788990 5.792470 25 C 10.328736 9.050328 7.007730 6.153478 7.062422 26 C 11.441270 10.018497 8.097794 7.286555 8.287252 27 C 12.703037 11.343860 9.339605 8.545736 9.479467 28 C 12.959990 11.785371 9.625549 8.829254 9.615492 29 C 11.995014 10.981010 8.733587 7.926252 8.588412 30 C 10.654063 9.608273 7.394742 6.553241 7.256778 31 C 14.330736 13.194676 10.999234 10.223309 10.967830 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155680 3.404450 3.747405 2.778408 2.175329 35 H 5.458415 6.302392 6.125853 5.454144 3.887051 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654526 7.955479 6.557261 5.689066 6.847427 38 H 11.415853 9.845786 8.110154 7.328403 8.435428 39 H 13.575841 12.131031 10.206410 9.435253 10.422357 40 H 12.383798 11.525611 9.208691 8.423848 8.950410 41 H 9.942349 9.061699 6.785494 5.939910 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728974 5.031894 4.286619 3.005127 22 C 4.542739 5.742100 6.165860 5.524382 4.314035 23 C 6.509109 7.736566 8.338009 7.848761 6.698774 24 C 6.612700 7.740272 8.114293 7.460826 6.338337 25 C 7.918078 8.963339 9.218852 8.503301 7.447999 26 C 9.070642 10.160511 10.505124 9.842219 8.768891 27 C 10.293130 11.323667 11.579153 10.873464 9.851296 28 C 10.502783 11.427564 11.517013 10.733076 9.795345 29 C 9.532314 10.384465 10.362721 9.524623 8.637418 30 C 8.201821 9.107609 9.154042 8.336022 7.386560 31 C 11.862280 12.741447 12.770145 11.966738 11.077675 32 H 4.597015 4.653194 4.852112 4.853542 4.740925 33 H 3.998327 5.085272 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368911 8.601710 9.281327 8.861156 7.728438 38 H 9.135008 10.296100 10.773668 10.186392 9.068259 39 H 11.194590 12.254202 12.567292 11.893931 10.855608 40 H 9.929283 10.678600 10.518700 9.629455 8.837182 41 H 7.500173 8.329211 8.265380 7.391335 6.490455 42 H 4.044320 4.998007 5.092084 4.169038 2.930749 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469655 5.544527 4.959171 3.756523 2.422447 30 C 5.104803 4.159748 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616577 5.695428 4.225874 32 H 6.489014 7.726912 9.826873 9.942856 11.273785 33 H 4.648789 5.306275 6.699932 7.282972 8.733569 34 H 3.892987 4.636608 6.310912 6.641697 8.012574 35 H 6.067220 7.165135 9.292824 9.037006 10.083757 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199330 4.841619 2.722704 2.742879 2.165585 39 H 8.154903 6.878243 5.066318 4.656417 3.408449 40 H 6.954319 6.188700 5.904561 4.627130 3.408401 41 H 4.473343 3.765981 4.049542 2.664150 2.147983 42 H 2.697412 3.880045 6.081429 5.890112 7.081458 43 H 2.828947 3.538333 5.256487 5.446290 6.767962 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422075 13.663947 13.865460 12.852375 11.528242 33 H 9.589469 10.945740 11.504643 10.809029 9.434468 34 H 9.054426 10.332292 10.679869 9.820274 8.468720 35 H 11.375082 12.405020 12.283331 11.103567 9.947074 36 H 6.241202 7.311718 7.303599 6.217312 4.921505 37 H 2.892102 4.220926 5.258381 5.288542 4.298172 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245896 9.402208 9.547361 8.565584 7.282994 43 H 7.731357 8.995330 9.398638 8.628821 7.304443 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066843 4.876005 3.505429 0.000000 35 H 13.494658 5.436341 6.991738 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527120 5.885843 37 H 6.590158 10.691904 7.331810 7.063756 10.222203 38 H 4.581907 12.432677 9.311379 8.993258 11.677593 39 H 2.669250 14.558611 11.667724 11.168308 13.400008 40 H 2.672855 13.185790 11.440800 10.317013 11.195634 41 H 4.600288 10.766893 8.997371 7.879567 9.036725 42 H 10.871582 4.586750 3.835744 4.494686 6.126288 43 H 10.777100 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589286 2.240913 0.000000 39 H 8.311500 4.674709 2.460692 0.000000 40 H 6.547370 6.311431 4.962533 4.303520 0.000000 41 H 4.118559 4.774530 4.300161 4.962437 2.487305 42 H 2.700722 7.058680 8.381357 10.315750 8.934412 43 H 3.403373 6.086120 7.641321 9.793927 9.193246 41 42 43 41 H 0.000000 42 H 6.583073 0.000000 43 H 6.829287 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158390977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6708728165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2763 103. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3306 2643. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 0.000000006 0.000000007 2 9 -0.000000491 -0.000000452 0.000000200 3 9 -0.000000649 0.000000229 0.000000003 4 8 0.000000177 0.000000175 -0.000000064 5 1 0.000000199 -0.000000093 0.000000031 6 7 -0.000000209 0.000000571 -0.000000281 7 7 -0.000000533 0.000000532 -0.000000223 8 7 -0.000000251 0.000000552 -0.000000249 9 7 0.000000157 0.000000012 0.000000027 10 7 0.000000523 -0.000000498 0.000000208 11 6 -0.000000511 0.000000543 -0.000000251 12 6 -0.000000060 0.000000548 -0.000000223 13 6 -0.000000186 0.000000459 -0.000000202 14 6 -0.000000078 0.000000148 -0.000000127 15 6 -0.000000355 -0.000000067 0.000000034 16 6 -0.000000295 -0.000000203 0.000000086 17 6 -0.000000524 -0.000000250 0.000000153 18 6 -0.000000825 -0.000000230 0.000000166 19 6 -0.000000917 -0.000000231 0.000000030 20 6 -0.000000702 0.000000022 -0.000000054 21 6 -0.000000079 0.000000107 -0.000000035 22 6 0.000000154 -0.000000050 0.000000020 23 6 0.000000669 -0.000000123 0.000000015 24 6 0.000000425 -0.000000138 0.000000007 25 6 0.000000444 -0.000000197 0.000000103 26 6 0.000000725 -0.000000225 0.000000097 27 6 0.000000730 -0.000000257 0.000000129 28 6 0.000000482 -0.000000363 0.000000177 29 6 0.000000201 -0.000000333 0.000000195 30 6 0.000000195 -0.000000241 0.000000094 31 6 0.000000507 -0.000000439 0.000000157 32 1 -0.000000700 0.000000592 -0.000000256 33 1 0.000000180 0.000000498 -0.000000227 34 1 -0.000000089 -0.000000159 0.000000082 35 1 -0.000000997 -0.000000452 0.000000222 36 1 -0.000000296 0.000000093 -0.000000021 37 1 0.000000904 -0.000000121 0.000000037 38 1 0.000000926 -0.000000158 0.000000050 39 1 0.000000958 -0.000000296 0.000000110 40 1 0.000000008 -0.000000378 0.000000170 41 1 -0.000000021 -0.000000240 0.000000103 42 1 -0.000000369 0.000000526 -0.000000239 43 1 0.000000032 0.000000584 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000017 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.91D-11 DEPred=-2.64D-12 R= 7.23D+00 Trust test= 7.23D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.37394880D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 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2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 0.00000 0.00000 -0.00000 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D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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-0.00005 -0.00005 0.19363 D82 -2.94981 -0.00000 0.00000 -0.00005 -0.00005 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.695612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320774 7.767732 2 9 0 -0.083848 7.408584 1.301455 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705926 5.902438 5.080488 5 1 0 1.753006 5.744104 5.047657 6 7 0 4.790330 6.209167 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681794 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178043 15.967688 11 6 0 4.855794 7.563845 1.423997 12 6 0 4.670876 6.022916 2.818362 13 6 0 4.425366 7.483154 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389146 3.191951 17 6 0 0.638646 8.094483 2.203740 18 6 0 0.638876 9.495155 2.177028 19 6 0 1.427178 10.145329 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399412 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215234 6.443640 12.212622 27 6 0 0.857594 6.921031 13.464288 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622578 9.153159 12.534087 30 6 0 0.980691 8.665582 11.286989 31 6 0 0.188210 8.776321 14.918941 32 1 0 4.962243 8.086606 0.483649 33 1 0 4.574573 5.079715 3.334966 34 1 0 1.295447 6.306354 3.159611 35 1 0 -0.023171 10.010607 1.482531 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460617 5.391817 12.104696 39 1 0 0.812954 6.251908 14.317336 40 1 0 0.390645 10.204679 12.668837 41 1 0 1.034887 9.330066 10.431275 42 1 0 4.729541 8.509732 5.044908 43 1 0 5.000985 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165625 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825982 5.024291 5.449541 4.138074 4.679068 7 N 6.491398 5.100492 3.470616 3.998482 4.632645 8 N 5.317810 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222802 10 N 9.350053 14.772616 11.586173 11.713422 11.598239 11 C 7.237124 4.943601 4.665110 4.555451 5.105846 12 C 5.580280 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744140 4.200557 2.863966 2.956004 23 C 1.696514 8.524879 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846888 25 C 3.993159 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030517 8.429304 7.306326 7.219091 27 C 6.065418 12.208953 9.442361 8.645344 8.545560 28 C 6.766602 12.375462 9.301522 9.129897 9.028254 29 C 6.313871 11.389231 8.105409 8.394263 8.303382 30 C 5.003751 10.120483 6.907148 7.009426 6.932588 31 C 8.190933 13.688705 10.543684 10.554301 10.444385 32 H 8.269704 5.156700 5.204178 5.567090 6.051173 33 H 5.038789 5.591036 5.505776 2.686180 3.366892 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298010 7.699152 5.220276 5.094001 38 H 4.398594 11.097871 8.805083 7.151995 7.071874 39 H 6.757446 13.097912 10.465312 9.435297 9.331051 40 H 7.149426 11.715830 8.245316 9.025123 8.935052 41 H 4.950278 9.396662 5.974853 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913205 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632832 12.978980 17 C 4.610845 4.169326 4.327232 6.712182 13.826951 18 C 5.335298 4.362101 4.820892 6.961694 13.814754 19 C 5.412011 3.913243 4.400701 6.210328 12.999959 20 C 4.899347 3.272984 3.448522 5.075148 12.145061 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434709 9.440934 3.712327 4.831186 27 C 12.596238 11.653721 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840682 10.125594 4.214258 3.511493 30 C 10.768598 9.523149 8.776184 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862065 4.024869 3.517127 5.827883 13.201354 35 H 6.133682 5.251470 5.824786 7.895457 14.509338 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127170 10.485729 9.398100 4.066490 5.633198 39 H 13.402278 12.556037 11.561420 5.818869 3.484594 40 H 12.634960 11.193339 10.588993 4.856645 3.491354 41 H 10.162362 8.782736 8.145448 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081803 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643651 3.527633 2.561685 1.397339 17 C 4.321332 4.574716 4.660745 3.838275 2.404175 18 C 4.698874 5.359550 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510356 1.473170 2.442461 22 C 6.767767 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883233 24 C 8.974041 7.624608 5.689303 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062416 26 C 11.441284 10.018513 8.097815 7.286560 8.287243 27 C 12.703048 11.343874 9.339623 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995004 10.981004 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394729 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404454 3.747407 2.778408 2.175329 35 H 5.458422 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955487 6.557270 5.689066 6.847420 38 H 11.415878 9.845814 8.110191 7.328413 8.435419 39 H 13.575858 12.131051 10.206436 9.435259 10.422346 40 H 12.383780 11.525597 9.208668 8.423840 8.950407 41 H 9.942329 9.061682 6.785466 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509097 7.736551 8.337994 7.848750 6.698767 24 C 6.612690 7.740259 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218838 8.503289 7.447992 26 C 9.070624 10.160486 10.505099 9.842203 8.768884 27 C 10.293112 11.323642 11.579128 10.873447 9.851288 28 C 10.502774 11.427551 11.516997 10.733063 9.795337 29 C 9.532314 10.384465 10.362717 9.524615 8.637410 30 C 8.201822 9.107611 9.154039 8.336015 7.386553 31 C 11.862272 12.741434 12.770129 11.966724 11.077666 32 H 4.597018 4.653199 4.852117 4.853545 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368898 8.601693 9.281311 8.861144 7.728432 38 H 9.134983 10.296066 10.773636 10.186375 9.068255 39 H 11.194567 12.254169 12.567260 11.893911 10.855600 40 H 9.929290 10.678609 10.518703 9.629450 8.837173 41 H 7.500184 8.329226 8.265390 7.391335 6.490449 42 H 4.044322 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892985 4.636603 6.310901 6.641688 8.012566 35 H 6.067217 7.165126 9.292806 9.036990 10.083739 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722700 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697413 3.880050 6.081439 5.890119 7.081464 43 H 2.828948 3.538340 5.256502 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663956 13.865459 12.852365 11.528232 33 H 9.589486 10.945755 11.504649 10.809025 9.434464 34 H 9.054408 10.332275 10.679863 9.820277 8.468725 35 H 11.375050 12.404988 12.283311 11.103562 9.947071 36 H 6.241208 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220927 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245921 9.402229 9.547363 8.565567 7.282976 43 H 7.731388 8.995356 9.398645 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876009 3.505432 0.000000 35 H 13.494638 5.436349 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885842 37 H 6.590165 10.691908 7.331818 7.063744 10.222184 38 H 4.581906 12.432699 9.311407 8.993231 11.677552 39 H 2.669250 14.558627 11.667744 11.168285 13.399967 40 H 2.672855 13.185771 11.440789 10.317024 11.195640 41 H 4.600288 10.766874 8.997358 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783031 4.400329 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700719 7.058689 8.381400 10.315781 8.934381 43 H 3.403370 6.086134 7.641372 9.793964 9.193220 41 42 43 41 H 0.000000 42 H 6.583036 0.000000 43 H 6.829254 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159345500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709683002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000043 -0.000026 0.000015 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 0.000000037 -0.000000048 2 9 -0.000000500 -0.000000452 0.000000196 3 9 -0.000000716 0.000000194 -0.000000078 4 8 0.000000214 0.000000155 -0.000000040 5 1 0.000000179 -0.000000072 0.000000035 6 7 -0.000000172 0.000000551 -0.000000214 7 7 -0.000000509 0.000000582 -0.000000223 8 7 -0.000000197 0.000000535 -0.000000250 9 7 0.000000121 -0.000000099 0.000000093 10 7 0.000000520 -0.000000500 0.000000209 11 6 -0.000000562 0.000000546 -0.000000239 12 6 -0.000000120 0.000000503 -0.000000251 13 6 -0.000000147 0.000000503 -0.000000223 14 6 -0.000000168 0.000000009 -0.000000046 15 6 -0.000000355 0.000000086 -0.000000028 16 6 -0.000000315 -0.000000205 0.000000074 17 6 -0.000000539 -0.000000269 0.000000160 18 6 -0.000000846 -0.000000343 0.000000121 19 6 -0.000000853 -0.000000104 0.000000120 20 6 -0.000000654 -0.000000014 -0.000000002 21 6 -0.000000062 0.000000100 0.000000040 22 6 0.000000209 -0.000000022 -0.000000073 23 6 0.000000667 -0.000000085 0.000000066 24 6 0.000000433 -0.000000069 -0.000000016 25 6 0.000000454 -0.000000197 0.000000079 26 6 0.000000724 -0.000000199 0.000000104 27 6 0.000000770 -0.000000313 0.000000095 28 6 0.000000491 -0.000000350 0.000000127 29 6 0.000000202 -0.000000344 0.000000113 30 6 0.000000176 -0.000000248 0.000000123 31 6 0.000000487 -0.000000409 0.000000233 32 1 -0.000000698 0.000000598 -0.000000259 33 1 0.000000188 0.000000499 -0.000000246 34 1 -0.000000083 -0.000000168 0.000000072 35 1 -0.000001004 -0.000000415 0.000000191 36 1 -0.000000292 0.000000073 -0.000000034 37 1 0.000000898 -0.000000126 0.000000048 38 1 0.000000946 -0.000000160 0.000000058 39 1 0.000000968 -0.000000302 0.000000132 40 1 -0.000000007 -0.000000380 0.000000175 41 1 -0.000000037 -0.000000250 0.000000118 42 1 -0.000000368 0.000000543 -0.000000230 43 1 0.000000024 0.000000581 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001004 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.14D-11 DEPred=-4.70D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.96802248D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00005 0.00005 -2.96707 D80 0.17257 0.00000 0.00000 0.00005 0.00005 0.17262 D81 0.19363 0.00000 0.00000 0.00006 0.00006 0.19369 D82 -2.94986 0.00000 0.00000 0.00006 0.00006 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.727665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767731 2 9 0 -0.083836 7.408615 1.301438 3 9 0 3.023854 10.139019 4.855569 4 8 0 2.705902 5.902440 5.080486 5 1 0 1.752980 5.744115 5.047656 6 7 0 4.790319 6.209150 1.518915 7 7 0 4.790079 8.214279 2.570613 8 7 0 4.681788 7.206328 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112507 9.178031 15.967693 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670860 6.022900 2.818367 13 6 0 4.425358 7.483139 4.851304 14 6 0 2.925394 7.294826 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389162 3.191941 17 6 0 0.638659 8.094507 2.203727 18 6 0 0.638904 9.495179 2.177015 19 6 0 1.427206 10.145344 3.095514 20 6 0 2.153039 9.479388 4.039605 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210261 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215303 6.443652 12.212636 27 6 0 0.857663 6.921039 13.464303 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622514 9.153145 12.534079 30 6 0 0.980629 8.665571 11.286981 31 6 0 0.188209 8.776313 14.918946 32 1 0 4.962254 8.086588 0.483655 33 1 0 4.574545 5.079699 3.334970 34 1 0 1.295438 6.306371 3.159602 35 1 0 -0.023132 10.010638 1.482513 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460742 5.391841 12.104717 39 1 0 0.813075 6.251925 14.317360 40 1 0 0.390529 10.204654 12.668822 41 1 0 1.034775 9.330047 10.431257 42 1 0 4.729543 8.509714 5.044914 43 1 0 5.000968 6.799658 5.480935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578995 0.966543 0.000000 6 N 6.825974 5.024281 5.449544 4.138073 4.679070 7 N 6.491392 5.100486 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746696 4.761307 4.199633 4.222800 10 N 9.350051 14.772634 11.586180 11.713420 11.598234 11 C 7.237118 4.943591 4.665112 4.555450 5.105848 12 C 5.580271 5.179615 4.879063 2.998792 3.682591 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147755 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744150 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629816 4.442438 4.359707 24 C 2.562702 8.665318 6.088161 4.896624 4.846888 25 C 3.993159 9.902554 7.084264 6.353098 6.278000 26 C 4.687196 11.030556 8.429296 7.306323 7.219099 27 C 6.065416 12.208990 9.442356 8.645341 8.545565 28 C 6.766599 12.375480 9.301527 9.129895 9.028250 29 C 6.313868 11.389229 8.105424 8.394262 8.303370 30 C 5.003749 10.120479 6.907161 7.009425 6.932575 31 C 8.190931 13.688723 10.543691 10.554299 10.444381 32 H 8.269698 5.156689 5.204181 5.567089 6.051175 33 H 5.038779 5.591030 5.505778 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298032 7.699152 5.220276 5.094005 38 H 4.398593 11.097925 8.805065 7.151990 7.071888 39 H 6.757445 13.097962 10.465302 9.435294 9.331061 40 H 7.149424 11.715813 8.245340 9.025122 8.935035 41 H 4.950276 9.396637 5.974878 6.570533 6.508294 42 H 4.901816 6.196342 2.366403 3.300646 4.063062 43 H 3.913189 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685474 12.125964 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080830 16 C 4.034564 3.626495 3.383941 5.632841 12.978991 17 C 4.610836 4.169321 4.327228 6.712193 13.826968 18 C 5.335291 4.362096 4.820889 6.961706 13.814775 19 C 5.412007 3.913240 4.400699 6.210338 12.999977 20 C 4.899345 3.272983 3.448522 5.075153 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388488 26 C 11.277916 10.434690 9.440912 3.712323 4.831186 27 C 12.596224 11.653705 10.710020 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840697 10.125607 4.214263 3.511493 30 C 10.768605 9.523163 8.776197 2.830234 4.833904 31 C 14.398978 13.189936 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517124 5.827890 13.201362 35 H 6.133672 5.251463 5.824781 7.895472 14.509365 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218655 8.870239 7.696726 3.344740 7.698448 38 H 11.127141 10.485694 9.398062 4.066481 5.633199 39 H 13.402257 12.556013 11.561393 5.818865 3.484594 40 H 12.634976 11.193366 10.589017 4.856653 3.491354 41 H 10.162379 8.782766 8.145476 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627136 11.906989 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391772 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218510 5.641417 4.738768 5.883241 24 C 8.974036 7.624601 5.689294 4.788989 5.792471 25 C 10.328735 9.050327 7.007729 6.153477 7.062424 26 C 11.441267 10.018493 8.097790 7.286554 8.287253 27 C 12.703034 11.343857 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995016 10.981011 8.733589 7.926253 8.588413 30 C 10.654065 9.608274 7.394744 6.553241 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302389 6.125852 5.454144 3.887052 36 H 5.843324 5.217542 2.930567 2.194422 2.681881 37 H 9.654525 7.955478 6.557260 5.689066 6.847428 38 H 11.415847 9.845780 8.110147 7.328400 8.435429 39 H 13.575837 12.131026 10.206405 9.435252 10.422359 40 H 12.383801 11.525613 9.208695 8.423849 8.950411 41 H 9.942352 9.061701 6.785499 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509111 7.736568 8.338011 7.848763 6.698775 24 C 6.612701 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218856 8.503303 7.448000 26 C 9.070646 10.160517 10.505130 9.842223 8.768892 27 C 10.293134 11.323673 11.579159 10.873468 9.851298 28 C 10.502785 11.427567 11.517017 10.733079 9.795347 29 C 9.532315 10.384467 10.362723 9.524626 8.637420 30 C 8.201821 9.107610 9.154043 8.336024 7.386562 31 C 11.862283 12.741451 12.770149 11.966742 11.077677 32 H 4.597012 4.653190 4.852108 4.853539 4.740924 33 H 3.998326 5.085270 6.027155 5.968571 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368913 8.601712 9.281330 8.861158 7.728439 38 H 9.135012 10.296107 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567299 11.893935 10.855610 40 H 9.929283 10.678600 10.518700 9.629457 8.837184 41 H 7.500171 8.329209 8.265380 7.391335 6.490457 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699930 7.282971 8.733568 34 H 3.892987 4.636610 6.310914 6.641698 8.012575 35 H 6.067222 7.165138 9.292827 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880045 6.081428 5.890111 7.081457 43 H 2.828946 3.538332 5.256485 5.446287 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852377 11.528244 33 H 9.589465 10.945736 11.504642 10.809030 9.434468 34 H 9.054430 10.332296 10.679871 9.820274 8.468720 35 H 11.375089 12.405028 12.283337 11.103570 9.947076 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245892 9.402204 9.547361 8.565587 7.282997 43 H 7.731351 8.995325 9.398637 8.628823 7.304445 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926462 4.161934 0.000000 34 H 12.066845 4.876002 3.505427 0.000000 35 H 13.494664 5.436336 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691903 7.331808 7.063758 10.222207 38 H 4.581907 12.432671 9.311373 8.993263 11.677601 39 H 2.669250 14.558608 11.667719 11.168313 13.400017 40 H 2.672855 13.185793 11.440802 10.317012 11.195636 41 H 4.600288 10.766897 8.997373 7.879565 9.036724 42 H 10.871582 4.586750 3.835745 4.494686 6.126287 43 H 10.777099 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547373 6.311429 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381348 10.315744 8.934418 43 H 3.403372 6.086118 7.641311 9.793920 9.193251 41 42 43 41 H 0.000000 42 H 6.583080 0.000000 43 H 6.829293 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158884482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709221536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000051 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3281 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2483 1707. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000000025 0.000000036 2 9 -0.000000471 -0.000000437 0.000000219 3 9 -0.000000679 0.000000189 -0.000000045 4 8 0.000000137 0.000000094 -0.000000074 5 1 0.000000225 -0.000000093 0.000000032 6 7 -0.000000274 0.000000577 -0.000000293 7 7 -0.000000563 0.000000513 -0.000000260 8 7 -0.000000292 0.000000525 -0.000000237 9 7 0.000000180 0.000000014 -0.000000038 10 7 0.000000517 -0.000000487 0.000000223 11 6 -0.000000436 0.000000583 -0.000000268 12 6 0.000000011 0.000000547 -0.000000212 13 6 -0.000000203 0.000000436 -0.000000189 14 6 -0.000000014 0.000000318 -0.000000131 15 6 -0.000000362 -0.000000131 0.000000066 16 6 -0.000000297 -0.000000127 0.000000078 17 6 -0.000000529 -0.000000304 0.000000136 18 6 -0.000000802 -0.000000188 0.000000197 19 6 -0.000000914 -0.000000272 0.000000017 20 6 -0.000000714 0.000000061 -0.000000032 21 6 -0.000000103 0.000000083 -0.000000130 22 6 0.000000120 0.000000007 0.000000057 23 6 0.000000655 -0.000000114 0.000000006 24 6 0.000000419 -0.000000180 0.000000113 25 6 0.000000438 -0.000000198 0.000000099 26 6 0.000000731 -0.000000230 0.000000048 27 6 0.000000720 -0.000000287 0.000000142 28 6 0.000000478 -0.000000355 0.000000175 29 6 0.000000212 -0.000000300 0.000000175 30 6 0.000000210 -0.000000273 0.000000087 31 6 0.000000506 -0.000000438 0.000000179 32 1 -0.000000703 0.000000588 -0.000000256 33 1 0.000000173 0.000000508 -0.000000215 34 1 -0.000000090 -0.000000158 0.000000084 35 1 -0.000000994 -0.000000463 0.000000243 36 1 -0.000000294 0.000000107 -0.000000035 37 1 0.000000900 -0.000000133 0.000000043 38 1 0.000000916 -0.000000160 0.000000059 39 1 0.000000953 -0.000000302 0.000000119 40 1 0.000000009 -0.000000372 0.000000175 41 1 -0.000000016 -0.000000229 0.000000101 42 1 -0.000000357 0.000000516 -0.000000243 43 1 0.000000039 0.000000588 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000994 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.73D-11 DEPred=-6.73D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.52730453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37361 0.62639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 0.00000 -0.00000 0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 -0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 -0.00000 0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 -0.00000 0.00000 1.78332 A5 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 -0.00000 0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 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0.00000 2.10388 A60 2.07340 -0.00000 -0.00000 0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 -0.00000 0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D4 3.11872 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-0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.146389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083844 7.408596 1.301449 3 9 0 3.023844 10.139020 4.855566 4 8 0 2.705917 5.902439 5.080487 5 1 0 1.752996 5.744108 5.047657 6 7 0 4.790326 6.209161 1.518912 7 7 0 4.790074 8.214291 2.570609 8 7 0 4.681792 7.206339 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178038 15.967690 11 6 0 4.855795 7.563838 1.423999 12 6 0 4.670870 6.022910 2.818364 13 6 0 4.425363 7.483149 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389152 3.191947 17 6 0 0.638651 8.094492 2.203735 18 6 0 0.638886 9.495164 2.177023 19 6 0 1.427189 10.145335 3.095518 20 6 0 2.153030 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480948 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215260 6.443645 12.212628 27 6 0 0.857620 6.921034 13.464294 28 6 0 0.557677 8.280372 13.629493 29 6 0 0.622554 9.153154 12.534084 30 6 0 0.980668 8.665578 11.286986 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962246 8.086599 0.483651 33 1 0 4.574563 5.079709 3.334967 34 1 0 1.295444 6.306360 3.159608 35 1 0 -0.023156 10.010619 1.482525 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460663 5.391826 12.104704 39 1 0 0.812998 6.251915 14.317345 40 1 0 0.390602 10.204670 12.668831 41 1 0 1.034846 9.330059 10.431268 42 1 0 4.729542 8.509725 5.044910 43 1 0 5.000979 6.799671 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165631 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491396 5.100489 3.470617 3.998482 4.632646 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222802 10 N 9.350052 14.772622 11.586176 11.713421 11.598237 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580276 5.179620 4.879062 2.998792 3.682589 13 C 4.263127 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568789 3.624087 2.372494 2.466033 2.536469 16 C 5.097578 2.351114 3.640562 2.777575 2.518478 17 C 6.407889 1.344088 4.111137 4.165860 3.854084 18 C 7.147747 2.375444 3.643785 5.060671 4.853061 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524887 6.629816 4.442438 4.359705 24 C 2.562703 8.665307 6.088161 4.896625 4.846888 25 C 3.993159 9.902542 7.084263 6.353099 6.278001 26 C 4.687197 11.030531 8.429301 7.306325 7.219094 27 C 6.065417 12.208966 9.442359 8.645343 8.545562 28 C 6.766601 12.375468 9.301524 9.129896 9.028252 29 C 6.313870 11.389230 8.105415 8.394263 8.303378 30 C 5.003751 10.120481 6.907153 7.009426 6.932583 31 C 8.190933 13.688712 10.543687 10.554300 10.444384 32 H 8.269702 5.156696 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796668 2.563223 4.533533 2.417099 2.022427 35 H 8.148650 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298018 7.699152 5.220276 5.094003 38 H 4.398593 11.097891 8.805077 7.151993 7.071879 39 H 6.757445 13.097930 10.465308 9.435296 9.331054 40 H 7.149425 11.715823 8.245325 9.025123 8.935045 41 H 4.950277 9.396653 5.974863 6.570534 6.508307 42 H 4.901822 6.196343 2.366402 3.300646 4.063062 43 H 3.913199 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632835 12.978984 17 C 4.610841 4.169324 4.327231 6.712186 13.826957 18 C 5.335295 4.362099 4.820891 6.961698 13.814762 19 C 5.412009 3.913242 4.400701 6.210332 12.999966 20 C 4.899346 3.272984 3.448522 5.075150 12.145065 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838782 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277847 8.369643 2.435455 5.388488 26 C 11.277927 10.434702 9.440926 3.712325 4.831187 27 C 12.596233 11.653715 10.710031 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139663 10.840688 10.125599 4.214260 3.511493 30 C 10.768600 9.523154 8.776189 2.830230 4.833904 31 C 14.398979 13.189935 12.404236 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083700 34 H 3.862063 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127159 10.485716 9.398086 4.066487 5.633199 39 H 13.402270 12.556028 11.561410 5.818867 3.484594 40 H 12.634966 11.193349 10.589002 4.856648 3.491354 41 H 10.162368 8.782747 8.145458 2.467475 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627141 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218517 5.641423 4.738768 5.883236 24 C 8.974040 7.624606 5.689300 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441278 10.018505 8.097806 7.286558 8.287247 27 C 12.703043 11.343867 9.339615 8.545738 9.479462 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995008 10.981006 8.733580 7.926249 8.588410 30 C 10.654058 9.608270 7.394735 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302394 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681881 37 H 9.654529 7.955483 6.557266 5.689066 6.847423 38 H 11.415866 9.845801 8.110174 7.328408 8.435423 39 H 13.575850 12.131042 10.206424 9.435256 10.422351 40 H 12.383787 11.525603 9.208678 8.423843 8.950408 41 H 9.942338 9.061690 6.785479 5.939905 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542735 5.742096 6.165856 5.524379 4.314033 23 C 6.509102 7.736557 8.338000 7.848755 6.698770 24 C 6.612694 7.740265 8.114286 7.460820 6.338334 25 C 7.918073 8.963331 9.218845 8.503294 7.447995 26 C 9.070632 10.160497 10.505110 9.842210 8.768887 27 C 10.293120 11.323653 11.579139 10.873455 9.851292 28 C 10.502778 11.427557 11.517004 10.733069 9.795340 29 C 9.532314 10.384465 10.362719 9.524619 8.637413 30 C 8.201822 9.107610 9.154040 8.336018 7.386556 31 C 11.862276 12.741440 12.770136 11.966731 11.077670 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368903 8.601700 9.281318 8.861149 7.728434 38 H 9.134993 10.296081 10.773651 10.186382 9.068257 39 H 11.194577 12.254184 12.567275 11.893920 10.855603 40 H 9.929287 10.678606 10.518702 9.629452 8.837177 41 H 7.500179 8.329219 8.265386 7.391335 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104799 4.159746 3.782088 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310906 6.641692 8.012569 35 H 6.067219 7.165130 9.292814 9.036997 10.083748 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199336 4.841622 2.722701 2.742881 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954314 6.188698 5.904563 4.627129 3.408401 41 H 4.473337 3.765978 4.049544 2.664149 2.147983 42 H 2.697412 3.880048 6.081435 5.890116 7.081461 43 H 2.828947 3.538337 5.256496 5.446296 6.767968 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422081 13.663952 13.865459 12.852369 11.528236 33 H 9.589478 10.945748 11.504646 10.809027 9.434466 34 H 9.054416 10.332283 10.679866 9.820276 8.468723 35 H 11.375064 12.405002 12.283321 11.103564 9.947073 36 H 6.241205 7.311720 7.303597 6.217307 4.921499 37 H 2.892101 4.220926 5.258384 5.288547 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245910 9.402220 9.547362 8.565574 7.282984 43 H 7.731375 8.995345 9.398642 8.628815 7.304436 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494647 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590162 10.691906 7.331815 7.063749 10.222192 38 H 4.581907 12.432689 9.311394 8.993243 11.677570 39 H 2.669250 14.558620 11.667735 11.168295 13.399986 40 H 2.672855 13.185779 11.440794 10.317019 11.195638 41 H 4.600288 10.766882 8.997364 7.879575 9.036733 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589293 2.240905 0.000000 39 H 8.311504 4.674707 2.460691 0.000000 40 H 6.547362 6.311437 4.962533 4.303520 0.000000 41 H 4.118548 4.774536 4.300161 4.962437 2.487305 42 H 2.700720 7.058686 8.381381 10.315767 8.934395 43 H 3.403371 6.086129 7.641350 9.793948 9.193231 41 42 43 41 H 0.000000 42 H 6.583052 0.000000 43 H 6.829269 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159141071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709478403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000032 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1995 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 0.000000014 -0.000000014 2 9 -0.000000491 -0.000000450 0.000000199 3 9 -0.000000744 0.000000159 -0.000000095 4 8 0.000000159 0.000000108 -0.000000059 5 1 0.000000226 -0.000000066 0.000000034 6 7 -0.000000220 0.000000545 -0.000000240 7 7 -0.000000528 0.000000568 -0.000000240 8 7 -0.000000244 0.000000516 -0.000000237 9 7 0.000000144 -0.000000094 0.000000061 10 7 0.000000513 -0.000000491 0.000000230 11 6 -0.000000507 0.000000566 -0.000000253 12 6 -0.000000062 0.000000521 -0.000000243 13 6 -0.000000154 0.000000477 -0.000000203 14 6 -0.000000130 0.000000110 -0.000000047 15 6 -0.000000345 0.000000040 0.000000017 16 6 -0.000000309 -0.000000173 0.000000073 17 6 -0.000000557 -0.000000334 0.000000136 18 6 -0.000000848 -0.000000313 0.000000121 19 6 -0.000000835 -0.000000086 0.000000132 20 6 -0.000000620 0.000000011 0.000000026 21 6 -0.000000090 0.000000092 -0.000000003 22 6 0.000000183 0.000000006 -0.000000053 23 6 0.000000661 -0.000000059 0.000000035 24 6 0.000000420 -0.000000103 0.000000051 25 6 0.000000454 -0.000000189 0.000000062 26 6 0.000000732 -0.000000200 0.000000076 27 6 0.000000751 -0.000000281 0.000000123 28 6 0.000000486 -0.000000343 0.000000137 29 6 0.000000201 -0.000000346 0.000000140 30 6 0.000000179 -0.000000268 0.000000134 31 6 0.000000510 -0.000000440 0.000000163 32 1 -0.000000700 0.000000596 -0.000000262 33 1 0.000000180 0.000000513 -0.000000235 34 1 -0.000000086 -0.000000174 0.000000077 35 1 -0.000001015 -0.000000417 0.000000192 36 1 -0.000000292 0.000000079 -0.000000039 37 1 0.000000902 -0.000000127 0.000000041 38 1 0.000000938 -0.000000158 0.000000062 39 1 0.000000969 -0.000000297 0.000000120 40 1 -0.000000002 -0.000000393 0.000000173 41 1 -0.000000034 -0.000000247 0.000000117 42 1 -0.000000363 0.000000535 -0.000000238 43 1 0.000000023 0.000000590 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001015 RMS 0.000000367 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 0.000000013 Search for a local minimum. Step number 218 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -2.05D-11 DEPred=-1.15D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.49917820D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 -0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 -0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 -0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21987 D49 2.26745 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86609 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96711 0.00000 0.00000 0.00004 0.00004 -2.96707 D80 0.17259 0.00000 0.00000 0.00003 0.00003 0.17262 D81 0.19366 0.00000 0.00000 0.00004 0.00004 0.19369 D82 -2.94983 0.00000 0.00000 0.00004 0.00004 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.816675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767731 2 9 0 -0.083836 7.408616 1.301437 3 9 0 3.023854 10.139019 4.855569 4 8 0 2.705901 5.902440 5.080486 5 1 0 1.752979 5.744115 5.047656 6 7 0 4.790319 6.209149 1.518915 7 7 0 4.790080 8.214279 2.570613 8 7 0 4.681788 7.206328 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112507 9.178031 15.967693 11 6 0 4.855798 7.563826 1.424003 12 6 0 4.670859 6.022899 2.818367 13 6 0 4.425358 7.483139 4.851304 14 6 0 2.925394 7.294826 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313788 7.389163 3.191941 17 6 0 0.638660 8.094507 2.203727 18 6 0 0.638904 9.495179 2.177014 19 6 0 1.427207 10.145345 3.095514 20 6 0 2.153040 9.479389 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215305 6.443652 12.212636 27 6 0 0.857664 6.921039 13.464303 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622513 9.153144 12.534079 30 6 0 0.980627 8.665571 11.286980 31 6 0 0.188209 8.776313 14.918946 32 1 0 4.962255 8.086587 0.483655 33 1 0 4.574544 5.079699 3.334970 34 1 0 1.295438 6.306371 3.159601 35 1 0 -0.023131 10.010638 1.482513 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460744 5.391842 12.104717 39 1 0 0.813077 6.251925 14.317360 40 1 0 0.390527 10.204653 12.668821 41 1 0 1.034773 9.330047 10.431257 42 1 0 4.729543 8.509713 5.044914 43 1 0 5.000967 6.799657 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165641 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578995 0.966543 0.000000 6 N 6.825974 5.024282 5.449544 4.138073 4.679071 7 N 6.491391 5.100486 3.470619 3.998482 4.632648 8 N 5.317801 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761308 4.199633 4.222800 10 N 9.350050 14.772634 11.586180 11.713420 11.598234 11 C 7.237118 4.943591 4.665113 4.555450 5.105849 12 C 5.580270 5.179615 4.879063 2.998792 3.682591 13 C 4.263120 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147756 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604393 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629815 4.442438 4.359707 24 C 2.562702 8.665319 6.088161 4.896624 4.846888 25 C 3.993159 9.902555 7.084264 6.353098 6.278000 26 C 4.687196 11.030557 8.429296 7.306323 7.219099 27 C 6.065416 12.208991 9.442356 8.645341 8.545565 28 C 6.766599 12.375480 9.301527 9.129895 9.028250 29 C 6.313868 11.389229 8.105424 8.394262 8.303370 30 C 5.003749 10.120479 6.907162 7.009425 6.932575 31 C 8.190931 13.688723 10.543691 10.554299 10.444381 32 H 8.269698 5.156690 5.204181 5.567089 6.051176 33 H 5.038778 5.591030 5.505777 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629876 37 H 2.431807 9.298033 7.699152 5.220276 5.094005 38 H 4.398593 11.097926 8.805064 7.151989 7.071888 39 H 6.757445 13.097963 10.465301 9.435294 9.331061 40 H 7.149423 11.715812 8.245340 9.025122 8.935034 41 H 4.950276 9.396637 5.974879 6.570533 6.508293 42 H 4.901815 6.196342 2.366403 3.300646 4.063062 43 H 3.913188 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217152 3.140808 2.837847 4.670264 12.080830 16 C 4.034565 3.626495 3.383941 5.632841 12.978991 17 C 4.610837 4.169321 4.327229 6.712193 13.826968 18 C 5.335291 4.362096 4.820889 6.961706 13.814776 19 C 5.412007 3.913240 4.400699 6.210338 12.999978 20 C 4.899345 3.272984 3.448522 5.075154 12.145073 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697832 5.793037 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765165 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369639 2.435455 5.388488 26 C 11.277916 10.434690 9.440912 3.712322 4.831186 27 C 12.596224 11.653705 10.710019 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840698 10.125607 4.214263 3.511493 30 C 10.768605 9.523164 8.776197 2.830234 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862059 4.024866 3.517124 5.827890 13.201362 35 H 6.133673 5.251463 5.824781 7.895472 14.509365 36 H 6.190331 4.678733 4.164564 2.552755 9.713809 37 H 9.218654 8.870239 7.696725 3.344740 7.698448 38 H 11.127140 10.485693 9.398061 4.066481 5.633199 39 H 13.402256 12.556012 11.561392 5.818865 3.484594 40 H 12.634976 11.193367 10.589018 4.856653 3.491354 41 H 10.162379 8.782766 8.145476 2.467482 5.656102 42 H 4.210577 2.492611 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643646 3.527631 2.561685 1.397339 17 C 4.321325 4.574711 4.660742 3.838275 2.404175 18 C 4.698866 5.359545 5.053450 4.369562 2.803364 19 C 4.605803 5.252870 4.377105 3.836530 2.391772 20 C 4.220860 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218510 5.641416 4.738768 5.883241 24 C 8.974037 7.624601 5.689294 4.788989 5.792471 25 C 10.328735 9.050326 7.007729 6.153477 7.062424 26 C 11.441267 10.018492 8.097789 7.286554 8.287253 27 C 12.703034 11.343856 9.339601 8.545735 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995016 10.981011 8.733589 7.926253 8.588413 30 C 10.654065 9.608274 7.394745 6.553242 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996807 34 H 4.155678 3.404448 3.747404 2.778408 2.175329 35 H 5.458412 6.302390 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654525 7.955477 6.557259 5.689066 6.847428 38 H 11.415847 9.845779 8.110145 7.328400 8.435430 39 H 13.575836 12.131026 10.206404 9.435252 10.422359 40 H 12.383802 11.525613 9.208696 8.423850 8.950411 41 H 9.942353 9.061702 6.785500 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728975 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509111 7.736569 8.338012 7.848763 6.698775 24 C 6.612702 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218856 8.503303 7.448001 26 C 9.070646 10.160517 10.505130 9.842223 8.768893 27 C 10.293134 11.323673 11.579160 10.873469 9.851298 28 C 10.502785 11.427568 11.517017 10.733079 9.795347 29 C 9.532315 10.384467 10.362723 9.524626 8.637420 30 C 8.201821 9.107610 9.154043 8.336024 7.386562 31 C 11.862283 12.741451 12.770150 11.966742 11.077677 32 H 4.597013 4.653191 4.852109 4.853540 4.740925 33 H 3.998326 5.085270 6.027155 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368913 8.601713 9.281330 8.861158 7.728439 38 H 9.135013 10.296108 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567300 11.893936 10.855610 40 H 9.929283 10.678600 10.518700 9.629457 8.837184 41 H 7.500171 8.329208 8.265379 7.391335 6.490457 42 H 4.044320 4.998006 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021944 2.507406 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782084 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726912 9.826872 9.942855 11.273784 33 H 4.648788 5.306274 6.699930 7.282970 8.733567 34 H 3.892987 4.636610 6.310914 6.641699 8.012575 35 H 6.067221 7.165138 9.292828 9.037010 10.083762 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199327 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878242 5.066318 4.656417 3.408449 40 H 6.954321 6.188702 5.904560 4.627130 3.408401 41 H 4.473346 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890110 7.081456 43 H 2.828946 3.538331 5.256484 5.446287 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865460 12.852377 11.528244 33 H 9.589464 10.945736 11.504641 10.809029 9.434468 34 H 9.054430 10.332296 10.679871 9.820273 8.468720 35 H 11.375090 12.405028 12.283337 11.103570 9.947076 36 H 6.241200 7.311716 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288540 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245891 9.402204 9.547361 8.565587 7.282997 43 H 7.731350 8.995324 9.398636 8.628824 7.304446 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066845 4.876003 3.505427 0.000000 35 H 13.494664 5.436337 6.991737 4.274675 0.000000 36 H 8.619627 6.649203 5.427861 4.527121 5.885845 37 H 6.590157 10.691902 7.331807 7.063758 10.222207 38 H 4.581907 12.432671 9.311372 8.993263 11.677602 39 H 2.669250 14.558607 11.667718 11.168313 13.400018 40 H 2.672855 13.185794 11.440802 10.317012 11.195635 41 H 4.600288 10.766897 8.997374 7.879564 9.036724 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777098 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589282 2.240916 0.000000 39 H 8.311498 4.674710 2.460692 0.000000 40 H 6.547374 6.311429 4.962533 4.303520 0.000000 41 H 4.118563 4.774528 4.300161 4.962437 2.487305 42 H 2.700722 7.058679 8.381347 10.315743 8.934419 43 H 3.403373 6.086117 7.641309 9.793918 9.193251 41 42 43 41 H 0.000000 42 H 6.583081 0.000000 43 H 6.829294 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158809627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709146688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000033 0.000020 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2289 372. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000000025 0.000000034 2 9 -0.000000469 -0.000000431 0.000000226 3 9 -0.000000665 0.000000209 -0.000000035 4 8 0.000000167 0.000000112 -0.000000063 5 1 0.000000201 -0.000000097 0.000000031 6 7 -0.000000255 0.000000577 -0.000000285 7 7 -0.000000552 0.000000514 -0.000000257 8 7 -0.000000275 0.000000530 -0.000000234 9 7 0.000000173 0.000000008 -0.000000041 10 7 0.000000520 -0.000000496 0.000000207 11 6 -0.000000460 0.000000583 -0.000000263 12 6 -0.000000012 0.000000545 -0.000000215 13 6 -0.000000202 0.000000435 -0.000000204 14 6 -0.000000022 0.000000299 -0.000000127 15 6 -0.000000375 -0.000000135 0.000000040 16 6 -0.000000299 -0.000000123 0.000000079 17 6 -0.000000522 -0.000000274 0.000000145 18 6 -0.000000803 -0.000000231 0.000000196 19 6 -0.000000941 -0.000000239 -0.000000015 20 6 -0.000000718 0.000000028 -0.000000025 21 6 -0.000000094 0.000000079 -0.000000121 22 6 0.000000127 0.000000004 0.000000071 23 6 0.000000660 -0.000000128 0.000000005 24 6 0.000000427 -0.000000168 0.000000080 25 6 0.000000439 -0.000000204 0.000000107 26 6 0.000000729 -0.000000232 0.000000071 27 6 0.000000731 -0.000000298 0.000000131 28 6 0.000000479 -0.000000362 0.000000179 29 6 0.000000208 -0.000000299 0.000000169 30 6 0.000000205 -0.000000256 0.000000079 31 6 0.000000497 -0.000000423 0.000000210 32 1 -0.000000702 0.000000589 -0.000000255 33 1 0.000000176 0.000000500 -0.000000217 34 1 -0.000000089 -0.000000154 0.000000080 35 1 -0.000000984 -0.000000461 0.000000247 36 1 -0.000000294 0.000000106 -0.000000034 37 1 0.000000899 -0.000000131 0.000000044 38 1 0.000000919 -0.000000159 0.000000057 39 1 0.000000954 -0.000000302 0.000000120 40 1 0.000000007 -0.000000366 0.000000175 41 1 -0.000000017 -0.000000230 0.000000100 42 1 -0.000000358 0.000000521 -0.000000239 43 1 0.000000040 0.000000585 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 Search for a local minimum. Step number 219 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -5.91D-12 DEPred=-2.82D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.10048306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 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2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88743 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10711 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 0.00000 -0.00008 -0.00008 -2.96715 D80 0.17262 -0.00000 0.00000 -0.00008 -0.00008 0.17255 D81 0.19369 -0.00000 0.00000 -0.00008 -0.00008 0.19361 D82 -2.94980 -0.00000 0.00000 -0.00008 -0.00008 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.296786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.320774 7.767732 2 9 0 -0.083854 7.408573 1.301463 3 9 0 3.023833 10.139020 4.855564 4 8 0 2.705936 5.902437 5.080489 5 1 0 1.753016 5.744099 5.047658 6 7 0 4.790334 6.209174 1.518907 7 7 0 4.790069 8.214304 2.570604 8 7 0 4.681796 7.206352 3.464335 9 7 0 1.891365 7.702489 8.786325 10 7 0 -0.112506 9.178047 15.967685 11 6 0 4.855792 7.563852 1.423994 12 6 0 4.670882 6.022923 2.818360 13 6 0 4.425369 7.483160 4.851297 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313787 7.389140 3.191955 17 6 0 0.638641 8.094475 2.203745 18 6 0 0.638865 9.495147 2.177033 19 6 0 1.427168 10.145323 3.095524 20 6 0 2.153018 9.479378 4.039610 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210273 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215209 6.443636 12.212617 27 6 0 0.857569 6.921028 13.464283 28 6 0 0.557675 8.280376 13.629490 29 6 0 0.622601 9.153165 12.534089 30 6 0 0.980714 8.665586 11.286992 31 6 0 0.188209 8.776325 14.918939 32 1 0 4.962238 8.086613 0.483646 33 1 0 4.574583 5.079721 3.334964 34 1 0 1.295451 6.306348 3.159615 35 1 0 -0.023186 10.010596 1.482539 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578062 4.605296 10.009648 38 1 0 1.460570 5.391808 12.104688 39 1 0 0.812908 6.251902 14.317327 40 1 0 0.390687 10.204688 12.668843 41 1 0 1.034929 9.330072 10.431281 42 1 0 4.729541 8.509738 5.044906 43 1 0 5.000991 6.799686 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825985 5.024295 5.449540 4.138075 4.679067 7 N 6.491401 5.100494 3.470614 3.998482 4.632644 8 N 5.317814 5.237397 3.644846 2.866386 3.636323 9 N 2.607648 7.746679 4.761307 4.199635 4.222803 10 N 9.350054 14.772608 11.586170 11.713423 11.598240 11 C 7.237127 4.943605 4.665108 4.555451 5.105845 12 C 5.580284 5.179625 4.879060 2.998793 3.682588 13 C 4.263134 5.739336 3.002984 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097570 2.351114 3.640562 2.777575 2.518475 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147738 2.375444 3.643785 5.060672 4.853058 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744136 4.200557 2.863967 2.956005 23 C 1.696514 8.524871 6.629816 4.442439 4.359703 24 C 2.562703 8.665294 6.088162 4.896626 4.846888 25 C 3.993160 9.902528 7.084262 6.353100 6.278002 26 C 4.687197 11.030501 8.429308 7.306327 7.219088 27 C 6.065418 12.208938 9.442363 8.645345 8.545558 28 C 6.766602 12.375454 9.301520 9.129898 9.028255 29 C 6.313871 11.389231 8.105404 8.394264 8.303386 30 C 5.003752 10.120483 6.907143 7.009427 6.932592 31 C 8.190934 13.688697 10.543682 10.554302 10.444387 32 H 8.269706 5.156705 5.204176 5.567090 6.051172 33 H 5.038794 5.591039 5.505775 2.686180 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151798 2.217522 3.379475 3.629881 37 H 2.431805 9.298001 7.699152 5.220276 5.094000 38 H 4.398594 11.097850 8.805091 7.151997 7.071868 39 H 6.757446 13.097892 10.465316 9.435298 9.331047 40 H 7.149427 11.715834 8.245308 9.025123 8.935058 41 H 4.950279 9.396670 5.974844 6.570534 6.508322 42 H 4.901829 6.196346 2.366400 3.300646 4.063061 43 H 3.913211 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877472 6.029612 0.000000 10 N 15.544106 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343653 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080818 16 C 4.034574 3.626501 3.383945 5.632829 12.978975 17 C 4.610848 4.169329 4.327234 6.712177 13.826944 18 C 5.335301 4.362104 4.820894 6.961689 13.814745 19 C 5.412013 3.913244 4.400702 6.210324 12.999952 20 C 4.899347 3.272984 3.448522 5.075145 12.145056 21 C 5.695334 4.538403 3.756134 2.378313 9.923889 22 C 6.697837 5.793040 4.849861 1.338656 8.896439 23 C 8.476242 7.957152 6.838788 2.308627 7.765171 24 C 8.852592 7.979647 7.010185 1.343711 6.858039 25 C 10.272619 9.277849 8.369648 2.435455 5.388489 26 C 11.277940 10.434716 9.440943 3.712328 4.831187 27 C 12.596244 11.653727 10.710045 4.854143 3.507450 28 C 12.995056 11.841304 11.022353 5.056573 2.592704 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523143 8.776180 2.830226 4.833904 31 C 14.398982 13.189934 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617848 14.083704 34 H 3.862068 4.024871 3.517129 5.827880 13.201350 35 H 6.133686 5.251473 5.824788 7.895451 14.509327 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218665 8.870248 7.696738 3.344740 7.698459 38 H 11.127181 10.485743 9.398115 4.066493 5.633198 39 H 13.402286 12.556047 11.561431 5.818871 3.484595 40 H 12.634955 11.193329 10.588984 4.856643 3.491355 41 H 10.162356 8.782725 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966586 43 H 4.011318 3.242778 2.081803 4.627147 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515036 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923131 3.573796 2.535532 1.567352 0.000000 16 C 3.962576 3.643654 3.527634 2.561685 1.397339 17 C 4.321336 4.574719 4.660746 3.838275 2.404175 18 C 4.698877 5.359553 5.053454 4.369562 2.803364 19 C 4.605809 5.252875 4.377107 3.836530 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641431 4.738769 5.883230 24 C 8.974044 7.624612 5.689306 4.788991 5.792461 25 C 10.328740 9.050336 7.007739 6.153478 7.062413 26 C 11.441290 10.018521 8.097825 7.286563 8.287239 27 C 12.703053 11.343881 9.339631 8.545741 9.479454 28 C 12.959990 11.785377 9.625554 8.829253 9.615482 29 C 11.995000 10.981001 8.733570 7.926245 8.588405 30 C 10.654050 9.608265 7.394724 6.553234 7.256773 31 C 14.330735 13.194681 10.999237 10.223307 10.967820 32 H 1.081141 3.129632 4.441707 5.180737 4.658636 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155686 3.404457 3.747407 2.778409 2.175329 35 H 5.458426 6.302399 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654534 7.955491 6.557274 5.689066 6.847416 38 H 11.415890 9.845827 8.110207 7.328418 8.435416 39 H 13.575866 12.131061 10.206448 9.435262 10.422342 40 H 12.383772 11.525591 9.208658 8.423836 8.950406 41 H 9.942321 9.061676 6.785454 5.939897 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542730 5.742089 6.165848 5.524373 4.314030 23 C 6.509092 7.736544 8.337987 7.848745 6.698765 24 C 6.612685 7.740253 8.114273 7.460811 6.338329 25 C 7.918064 8.963319 9.218830 8.503284 7.447989 26 C 9.070615 10.160473 10.505086 9.842195 8.768881 27 C 10.293104 11.323630 11.579116 10.873439 9.851284 28 C 10.502769 11.427544 11.516989 10.733056 9.795332 29 C 9.532313 10.384464 10.362713 9.524611 8.637406 30 C 8.201822 9.107610 9.154037 8.336012 7.386549 31 C 11.862267 12.741427 12.770120 11.966717 11.077661 32 H 4.597021 4.653203 4.852121 4.853547 4.740927 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368892 8.601686 9.281303 8.861139 7.728429 38 H 9.134971 10.296050 10.773622 10.186366 9.068253 39 H 11.194556 12.254154 12.567245 11.893901 10.855596 40 H 9.929292 10.678611 10.518703 9.629446 8.837169 41 H 7.500188 8.329231 8.265393 7.391334 6.490445 42 H 4.044323 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104794 4.159743 3.782091 2.477235 1.402384 31 C 8.791733 7.742948 6.616581 5.695429 4.225875 32 H 6.489014 7.726915 9.826880 9.942860 11.273788 33 H 4.648790 5.306281 6.699945 7.282983 8.733579 34 H 3.892985 4.636601 6.310896 6.641684 8.012561 35 H 6.067215 7.165121 9.292797 9.036982 10.083730 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722698 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656419 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408402 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081443 5.890123 7.081467 43 H 2.828949 3.538343 5.256509 5.446307 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422092 13.663961 13.865459 12.852360 11.528228 33 H 9.589494 10.945762 11.504652 10.809024 9.434462 34 H 9.054399 10.332267 10.679859 9.820278 8.468726 35 H 11.375034 12.404972 12.283301 11.103557 9.947068 36 H 6.241210 7.311723 7.303595 6.217298 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245933 9.402238 9.547364 8.565560 7.282969 43 H 7.731403 8.995369 9.398649 8.628805 7.304424 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066834 4.876011 3.505435 0.000000 35 H 13.494627 5.436354 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527121 5.885842 37 H 6.590168 10.691910 7.331823 7.063738 10.222174 38 H 4.581906 12.432710 9.311420 8.993219 11.677533 39 H 2.669250 14.558634 11.667755 11.168274 13.399948 40 H 2.672855 13.185763 11.440785 10.317028 11.195639 41 H 4.600288 10.766865 8.997353 7.879588 9.036741 42 H 10.871583 4.586750 3.835744 4.494689 6.126291 43 H 10.777109 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589306 2.240892 0.000000 39 H 8.311511 4.674705 2.460690 0.000000 40 H 6.547349 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381419 10.315795 8.934368 43 H 3.403369 6.086141 7.641396 9.793982 9.193209 41 42 43 41 H 0.000000 42 H 6.583020 0.000000 43 H 6.829240 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410376 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159263184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709600865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000071 -0.000043 0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2333 1509. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 0.000000053 -0.000000072 2 9 -0.000000505 -0.000000451 0.000000194 3 9 -0.000000710 0.000000209 -0.000000062 4 8 0.000000234 0.000000178 -0.000000035 5 1 0.000000150 -0.000000081 0.000000033 6 7 -0.000000143 0.000000547 -0.000000201 7 7 -0.000000500 0.000000577 -0.000000211 8 7 -0.000000172 0.000000559 -0.000000236 9 7 0.000000128 -0.000000061 0.000000072 10 7 0.000000524 -0.000000504 0.000000205 11 6 -0.000000598 0.000000528 -0.000000223 12 6 -0.000000152 0.000000511 -0.000000278 13 6 -0.000000153 0.000000522 -0.000000242 14 6 -0.000000185 0.000000002 -0.000000031 15 6 -0.000000377 0.000000108 -0.000000082 16 6 -0.000000295 -0.000000207 0.000000109 17 6 -0.000000527 -0.000000231 0.000000175 18 6 -0.000000845 -0.000000362 0.000000125 19 6 -0.000000876 -0.000000122 0.000000106 20 6 -0.000000648 -0.000000063 -0.000000012 21 6 -0.000000044 0.000000090 0.000000042 22 6 0.000000221 -0.000000038 -0.000000076 23 6 0.000000680 -0.000000129 0.000000062 24 6 0.000000422 -0.000000072 -0.000000043 25 6 0.000000454 -0.000000192 0.000000103 26 6 0.000000708 -0.000000201 0.000000166 27 6 0.000000755 -0.000000226 0.000000097 28 6 0.000000480 -0.000000338 0.000000175 29 6 0.000000193 -0.000000403 0.000000192 30 6 0.000000164 -0.000000203 0.000000143 31 6 0.000000522 -0.000000455 0.000000101 32 1 -0.000000697 0.000000596 -0.000000255 33 1 0.000000194 0.000000492 -0.000000254 34 1 -0.000000083 -0.000000162 0.000000069 35 1 -0.000000991 -0.000000414 0.000000195 36 1 -0.000000293 0.000000070 -0.000000025 37 1 0.000000895 -0.000000132 0.000000059 38 1 0.000000952 -0.000000171 0.000000048 39 1 0.000000970 -0.000000297 0.000000110 40 1 -0.000000000 -0.000000394 0.000000163 41 1 -0.000000035 -0.000000249 0.000000104 42 1 -0.000000370 0.000000541 -0.000000226 43 1 0.000000024 0.000000575 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000025 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 9.09D-12 DEPred=-1.30D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.36255997D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 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-3.12557 D63 -3.10711 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96715 0.00000 0.00000 0.00006 0.00006 -2.96709 D80 0.17255 0.00000 0.00000 0.00006 0.00006 0.17260 D81 0.19361 0.00000 0.00000 0.00006 0.00006 0.19367 D82 -2.94988 0.00000 0.00000 0.00006 0.00006 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.512139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190896 5.320776 7.767731 2 9 0 -0.083839 7.408605 1.301443 3 9 0 3.023848 10.139020 4.855568 4 8 0 2.705910 5.902440 5.080487 5 1 0 1.752988 5.744111 5.047656 6 7 0 4.790322 6.209156 1.518914 7 7 0 4.790076 8.214286 2.570611 8 7 0 4.681790 7.206334 3.464341 9 7 0 1.891361 7.702493 8.786325 10 7 0 -0.112506 9.178035 15.967691 11 6 0 4.855795 7.563833 1.424001 12 6 0 4.670865 6.022905 2.818365 13 6 0 4.425361 7.483144 4.851302 14 6 0 2.925398 7.294826 5.180925 15 6 0 2.069769 8.089618 4.135556 16 6 0 1.313789 7.389157 3.191944 17 6 0 0.638656 8.094499 2.203731 18 6 0 0.638895 9.495171 2.177018 19 6 0 1.427197 10.145339 3.095516 20 6 0 2.153034 9.479386 4.039606 21 6 0 2.572272 7.821419 6.510674 22 6 0 2.210264 7.097098 7.635761 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215280 6.443648 12.212632 27 6 0 0.857640 6.921037 13.464298 28 6 0 0.557677 8.280371 13.629495 29 6 0 0.622536 9.153150 12.534082 30 6 0 0.980649 8.665574 11.286984 31 6 0 0.188210 8.776316 14.918945 32 1 0 4.962249 8.086594 0.483653 33 1 0 4.574555 5.079704 3.334968 34 1 0 1.295442 6.306365 3.159604 35 1 0 -0.023144 10.010627 1.482518 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578052 4.605300 10.009650 38 1 0 1.460700 5.391833 12.104710 39 1 0 0.813035 6.251920 14.317352 40 1 0 0.390568 10.204662 12.668827 41 1 0 1.034812 9.330053 10.431263 42 1 0 4.729542 8.509720 5.044912 43 1 0 5.000974 6.799665 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165635 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492058 4.578996 0.966543 0.000000 6 N 6.825976 5.024282 5.449543 4.138073 4.679069 7 N 6.491394 5.100486 3.470618 3.998482 4.632647 8 N 5.317805 5.237391 3.644849 2.866386 3.636325 9 N 2.607648 7.746693 4.761307 4.199633 4.222801 10 N 9.350051 14.772628 11.586177 11.713420 11.598235 11 C 7.237120 4.943592 4.665111 4.555450 5.105847 12 C 5.580274 5.179616 4.879063 2.998792 3.682590 13 C 4.263124 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536470 16 C 5.097582 2.351114 3.640562 2.777575 2.518479 17 C 6.407892 1.344088 4.111137 4.165860 3.854085 18 C 7.147751 2.375444 3.643785 5.060671 4.853062 19 C 6.759382 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744147 4.200557 2.863966 2.956004 23 C 1.696514 8.524893 6.629816 4.442438 4.359706 24 C 2.562703 8.665313 6.088161 4.896624 4.846888 25 C 3.993159 9.902549 7.084263 6.353098 6.278001 26 C 4.687197 11.030544 8.429299 7.306324 7.219097 27 C 6.065417 12.208979 9.442357 8.645342 8.545564 28 C 6.766600 12.375475 9.301525 9.129896 9.028252 29 C 6.313869 11.389231 8.105419 8.394262 8.303374 30 C 5.003750 10.120481 6.907157 7.009425 6.932580 31 C 8.190932 13.688718 10.543688 10.554299 10.444383 32 H 8.269700 5.156690 5.204180 5.567088 6.051174 33 H 5.038782 5.591032 5.505777 2.686180 3.366894 34 H 4.796671 2.563223 4.533533 2.417098 2.022429 35 H 8.148655 2.609021 4.547319 6.104942 5.836781 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298025 7.699152 5.220276 5.094004 38 H 4.398593 11.097907 8.805071 7.151991 7.071884 39 H 6.757445 13.097946 10.465305 9.435295 9.331058 40 H 7.149424 11.715819 8.245332 9.025122 8.935040 41 H 4.950276 9.396646 5.974870 6.570533 6.508301 42 H 4.901819 6.196342 2.366403 3.300646 4.063062 43 H 3.913195 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125964 14 C 4.250523 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670262 12.080828 16 C 4.034565 3.626495 3.383941 5.632838 12.978987 17 C 4.610838 4.169322 4.327229 6.712190 13.826963 18 C 5.335292 4.362097 4.820889 6.961703 13.814769 19 C 5.412007 3.913240 4.400700 6.210335 12.999972 20 C 4.899345 3.272983 3.448522 5.075152 12.145069 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697832 5.793037 4.849857 1.338656 8.896439 23 C 8.476233 7.957144 6.838779 2.308627 7.765167 24 C 8.852585 7.979642 7.010177 1.343711 6.858038 25 C 10.272613 9.277845 8.369642 2.435455 5.388488 26 C 11.277922 10.434696 9.440920 3.712324 4.831186 27 C 12.596228 11.653710 10.710026 4.854141 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139665 10.840692 10.125602 4.214261 3.511493 30 C 10.768602 9.523158 8.776193 2.830232 4.833904 31 C 14.398978 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617842 14.083698 34 H 3.862059 4.024866 3.517124 5.827888 13.201360 35 H 6.133674 5.251464 5.824782 7.895468 14.509357 36 H 6.190330 4.678732 4.164563 2.552755 9.713807 37 H 9.218657 8.870241 7.696729 3.344740 7.698451 38 H 11.127151 10.485706 9.398074 4.066484 5.633199 39 H 13.402263 12.556021 11.561402 5.818866 3.484594 40 H 12.634970 11.193357 10.589009 4.856650 3.491354 41 H 10.162373 8.782755 8.145467 2.467478 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627138 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643647 3.527631 2.561685 1.397339 17 C 4.321325 4.574712 4.660743 3.838275 2.404175 18 C 4.698866 5.359546 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578951 2.564513 3.640915 23 C 8.806892 7.218514 5.641420 4.738768 5.883239 24 C 8.974038 7.624603 5.689297 4.788990 5.792469 25 C 10.328735 9.050329 7.007731 6.153478 7.062421 26 C 11.441272 10.018499 8.097798 7.286556 8.287250 27 C 12.703038 11.343862 9.339609 8.545736 9.479465 28 C 12.959989 11.785371 9.625549 8.829254 9.615491 29 C 11.995011 10.981008 8.733584 7.926251 8.588411 30 C 10.654061 9.608272 7.394739 6.553239 7.256778 31 C 14.330735 13.194676 10.999234 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155678 3.404449 3.747405 2.778408 2.175329 35 H 5.458412 6.302391 6.125852 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654527 7.955481 6.557263 5.689066 6.847425 38 H 11.415857 9.845791 8.110161 7.328405 8.435426 39 H 13.575843 12.131034 10.206415 9.435254 10.422355 40 H 12.383793 11.525607 9.208686 8.423846 8.950410 41 H 9.942344 9.061695 6.785488 5.939908 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031895 4.286620 3.005127 22 C 4.542738 5.742100 6.165859 5.524381 4.314035 23 C 6.509106 7.736563 8.338006 7.848759 6.698772 24 C 6.612698 7.740270 8.114291 7.460824 6.338336 25 C 7.918077 8.963337 9.218851 8.503299 7.447998 26 C 9.070639 10.160507 10.505120 9.842217 8.768890 27 C 10.293127 11.323663 11.579150 10.873462 9.851295 28 C 10.502782 11.427563 11.517011 10.733074 9.795344 29 C 9.532315 10.384467 10.362722 9.524623 8.637417 30 C 8.201822 9.107611 9.154043 8.336021 7.386559 31 C 11.862279 12.741446 12.770143 11.966737 11.077673 32 H 4.597012 4.653191 4.852109 4.853540 4.740924 33 H 3.998327 5.085271 6.027156 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368908 8.601706 9.281324 8.861153 7.728437 38 H 9.135003 10.296094 10.773663 10.186389 9.068258 39 H 11.194586 12.254196 12.567287 11.893928 10.855607 40 H 9.929286 10.678604 10.518702 9.629455 8.837181 41 H 7.500176 8.329215 8.265384 7.391336 6.490454 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020963 4.729137 3.021944 2.507407 1.401804 27 C 7.218278 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469654 5.544527 4.959171 3.756523 2.422447 30 C 5.104801 4.159747 3.782086 2.477236 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826873 9.942856 11.273785 33 H 4.648789 5.306276 6.699934 7.282973 8.733570 34 H 3.892987 4.636608 6.310910 6.641695 8.012573 35 H 6.067221 7.165135 9.292821 9.037004 10.083756 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199332 4.841620 2.722703 2.742880 2.165585 39 H 8.154904 6.878244 5.066318 4.656418 3.408449 40 H 6.954317 6.188700 5.904562 4.627130 3.408401 41 H 4.473341 3.765980 4.049543 2.664150 2.147983 42 H 2.697412 3.880046 6.081432 5.890113 7.081459 43 H 2.828947 3.538334 5.256491 5.446292 6.767964 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422076 13.663948 13.865459 12.852372 11.528239 33 H 9.589472 10.945742 11.504644 10.809028 9.434467 34 H 9.054423 10.332289 10.679869 9.820275 8.468722 35 H 11.375077 12.405015 12.283329 11.103568 9.947076 36 H 6.241203 7.311718 7.303598 6.217310 4.921503 37 H 2.892102 4.220926 5.258382 5.288544 4.298174 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245901 9.402212 9.547361 8.565580 7.282990 43 H 7.731364 8.995335 9.398639 8.628819 7.304440 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926463 4.161934 0.000000 34 H 12.066843 4.876003 3.505429 0.000000 35 H 13.494657 5.436338 6.991738 4.274675 0.000000 36 H 8.619625 6.649201 5.427861 4.527121 5.885845 37 H 6.590159 10.691904 7.331812 7.063754 10.222200 38 H 4.581907 12.432680 9.311384 8.993253 11.677586 39 H 2.669250 14.558614 11.667728 11.168304 13.400002 40 H 2.672855 13.185786 11.440798 10.317017 11.195638 41 H 4.600288 10.766889 8.997368 7.879571 9.036730 42 H 10.871581 4.586750 3.835744 4.494686 6.126287 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589288 2.240911 0.000000 39 H 8.311501 4.674709 2.460692 0.000000 40 H 6.547367 6.311433 4.962533 4.303520 0.000000 41 H 4.118555 4.774532 4.300161 4.962437 2.487305 42 H 2.700720 7.058683 8.381365 10.315756 8.934405 43 H 3.403371 6.086124 7.641331 9.793934 9.193240 41 42 43 41 H 0.000000 42 H 6.583065 0.000000 43 H 6.829280 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159446339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709783501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000054 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2301 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 931 565. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000000010 0.000000021 2 9 -0.000000481 -0.000000447 0.000000206 3 9 -0.000000722 0.000000155 -0.000000087 4 8 0.000000112 0.000000067 -0.000000074 5 1 0.000000262 -0.000000071 0.000000033 6 7 -0.000000272 0.000000561 -0.000000278 7 7 -0.000000562 0.000000531 -0.000000260 8 7 -0.000000291 0.000000504 -0.000000250 9 7 0.000000174 -0.000000049 -0.000000022 10 7 0.000000510 -0.000000479 0.000000243 11 6 -0.000000437 0.000000597 -0.000000271 12 6 0.000000005 0.000000534 -0.000000203 13 6 -0.000000176 0.000000444 -0.000000179 14 6 -0.000000051 0.000000274 -0.000000084 15 6 -0.000000342 -0.000000078 0.000000083 16 6 -0.000000308 -0.000000144 0.000000062 17 6 -0.000000552 -0.000000367 0.000000121 18 6 -0.000000827 -0.000000235 0.000000152 19 6 -0.000000851 -0.000000140 0.000000093 20 6 -0.000000659 0.000000061 0.000000018 21 6 -0.000000118 0.000000085 -0.000000083 22 6 0.000000138 0.000000030 0.000000017 23 6 0.000000654 -0.000000071 0.000000008 24 6 0.000000420 -0.000000150 0.000000129 25 6 0.000000443 -0.000000186 0.000000062 26 6 0.000000736 -0.000000233 0.000000048 27 6 0.000000717 -0.000000267 0.000000151 28 6 0.000000475 -0.000000337 0.000000171 29 6 0.000000216 -0.000000323 0.000000170 30 6 0.000000200 -0.000000269 0.000000109 31 6 0.000000520 -0.000000459 0.000000134 32 1 -0.000000703 0.000000592 -0.000000262 33 1 0.000000172 0.000000520 -0.000000221 34 1 -0.000000089 -0.000000167 0.000000082 35 1 -0.000001019 -0.000000437 0.000000215 36 1 -0.000000292 0.000000084 -0.000000042 37 1 0.000000899 -0.000000132 0.000000044 38 1 0.000000919 -0.000000160 0.000000057 39 1 0.000000958 -0.000000305 0.000000112 40 1 0.000000011 -0.000000388 0.000000168 41 1 -0.000000019 -0.000000241 0.000000112 42 1 -0.000000358 0.000000515 -0.000000245 43 1 0.000000030 0.000000595 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001019 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000020 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -3.68D-11 DEPred=-7.51D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.58158265D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21986 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10711 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96709 -0.00000 0.00000 -0.00007 -0.00007 -2.96716 D80 0.17260 -0.00000 0.00000 -0.00007 -0.00007 0.17253 D81 0.19367 -0.00000 0.00000 -0.00007 -0.00007 0.19360 D82 -2.94982 -0.00000 0.00000 -0.00007 -0.00007 -2.94989 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.091186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190912 5.320773 7.767732 2 9 0 -0.083855 7.408565 1.301466 3 9 0 3.023828 10.139020 4.855563 4 8 0 2.705941 5.902437 5.080490 5 1 0 1.753022 5.744097 5.047658 6 7 0 4.790336 6.209178 1.518907 7 7 0 4.790066 8.214308 2.570603 8 7 0 4.681797 7.206356 3.464334 9 7 0 1.891366 7.702489 8.786325 10 7 0 -0.112505 9.178049 15.967684 11 6 0 4.855791 7.563856 1.423993 12 6 0 4.670886 6.022927 2.818359 13 6 0 4.425370 7.483163 4.851297 14 6 0 2.925412 7.294826 5.180926 15 6 0 2.069766 8.089607 4.135562 16 6 0 1.313787 7.389136 3.191956 17 6 0 0.638638 8.094469 2.203747 18 6 0 0.638859 9.495141 2.177035 19 6 0 1.427161 10.145320 3.095525 20 6 0 2.153014 9.479376 4.039610 21 6 0 2.572283 7.821417 6.510675 22 6 0 2.210275 7.097096 7.635761 23 6 0 1.754874 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277029 7.306403 11.109501 26 6 0 1.215193 6.443633 12.212614 27 6 0 0.857553 6.921026 13.464279 28 6 0 0.557675 8.280377 13.629490 29 6 0 0.622617 9.153168 12.534091 30 6 0 0.980729 8.665589 11.286995 31 6 0 0.188209 8.776326 14.918938 32 1 0 4.962234 8.086617 0.483645 33 1 0 4.574590 5.079725 3.334964 34 1 0 1.295453 6.306344 3.159617 35 1 0 -0.023194 10.010589 1.482542 36 1 0 2.585220 8.898026 6.640208 37 1 0 1.578064 4.605295 10.009648 38 1 0 1.460541 5.391802 12.104683 39 1 0 0.812880 6.251898 14.317321 40 1 0 0.390715 10.204694 12.668847 41 1 0 1.034956 9.330077 10.431286 42 1 0 4.729540 8.509743 5.044905 43 1 0 5.000995 6.799691 5.480925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165616 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787428 4.492052 4.578996 0.966543 0.000000 6 N 6.825986 5.024296 5.449540 4.138075 4.679066 7 N 6.491402 5.100494 3.470613 3.998482 4.632643 8 N 5.317815 5.237397 3.644845 2.866386 3.636322 9 N 2.607648 7.746677 4.761307 4.199635 4.222803 10 N 9.350055 14.772605 11.586168 11.713423 11.598241 11 C 7.237128 4.943605 4.665108 4.555451 5.105844 12 C 5.580285 5.179626 4.879060 2.998793 3.682588 13 C 4.263136 5.739336 3.002984 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568783 3.624087 2.372494 2.466033 2.536467 16 C 5.097568 2.351114 3.640562 2.777575 2.518473 17 C 6.407876 1.344088 4.111137 4.165860 3.854079 18 C 7.147735 2.375444 3.643785 5.060671 4.853057 19 C 6.759370 3.604392 2.376366 4.855658 4.825740 20 C 5.585187 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744134 4.200557 2.863967 2.956005 23 C 1.696514 8.524867 6.629816 4.442439 4.359703 24 C 2.562703 8.665291 6.088162 4.896626 4.846889 25 C 3.993160 9.902525 7.084262 6.353101 6.278002 26 C 4.687197 11.030493 8.429309 7.306328 7.219087 27 C 6.065419 12.208930 9.442364 8.645345 8.545557 28 C 6.766603 12.375451 9.301519 9.129898 9.028256 29 C 6.313872 11.389233 8.105401 8.394264 8.303389 30 C 5.003753 10.120486 6.907139 7.009427 6.932595 31 C 8.190935 13.688694 10.543680 10.554302 10.444388 32 H 8.269707 5.156705 5.204176 5.567090 6.051171 33 H 5.038796 5.591040 5.505775 2.686181 3.366892 34 H 4.796658 2.563223 4.533533 2.417099 2.022422 35 H 8.148635 2.609022 4.547319 6.104942 5.836775 36 H 3.771409 6.151799 2.217522 3.379475 3.629882 37 H 2.431805 9.297996 7.699152 5.220276 5.093999 38 H 4.398594 11.097838 8.805095 7.151997 7.071864 39 H 6.757446 13.097881 10.465318 9.435298 9.331044 40 H 7.149428 11.715840 8.245302 9.025123 8.935062 41 H 4.950280 9.396678 5.974838 6.570534 6.508327 42 H 4.901831 6.196346 2.366400 3.300646 4.063061 43 H 3.913215 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877472 6.029613 0.000000 10 N 15.544105 14.298454 13.535385 7.600309 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794356 14.343653 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363521 15 C 4.217155 3.140809 2.837848 4.670255 12.080816 16 C 4.034574 3.626501 3.383945 5.632827 12.978973 17 C 4.610849 4.169329 4.327234 6.712175 13.826942 18 C 5.335302 4.362104 4.820894 6.961687 13.814742 19 C 5.412013 3.913244 4.400702 6.210323 12.999948 20 C 4.899347 3.272983 3.448522 5.075144 12.145054 21 C 5.695334 4.538402 3.756134 2.378313 9.923888 22 C 6.697837 5.793040 4.849862 1.338656 8.896438 23 C 8.476243 7.957153 6.838790 2.308627 7.765172 24 C 8.852592 7.979648 7.010186 1.343711 6.858039 25 C 10.272620 9.277850 8.369649 2.435455 5.388488 26 C 11.277943 10.434721 9.440948 3.712329 4.831186 27 C 12.596247 11.653730 10.710049 4.854144 3.507450 28 C 12.995057 11.841304 11.022354 5.056573 2.592703 29 C 12.139656 10.840673 10.125587 4.214256 3.511493 30 C 10.768593 9.523140 8.776177 2.830225 4.833904 31 C 14.398981 13.189933 12.404237 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330943 33 H 2.149482 3.233619 2.133258 6.617848 14.083705 34 H 3.862069 4.024871 3.517129 5.827879 13.201349 35 H 6.133687 5.251473 5.824788 7.895449 14.509323 36 H 6.190329 4.678729 4.164560 2.552755 9.713802 37 H 9.218666 8.870249 7.696740 3.344740 7.698461 38 H 11.127187 10.485751 9.398123 4.066496 5.633198 39 H 13.402290 12.556052 11.561437 5.818871 3.484595 40 H 12.634951 11.193322 10.588978 4.856641 3.491354 41 H 10.162351 8.782717 8.145431 2.467464 5.656102 42 H 4.210577 2.492612 2.049219 4.764989 11.966585 43 H 4.011318 3.242778 2.081802 4.627148 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573796 2.535532 1.567352 0.000000 16 C 3.962576 3.643654 3.527634 2.561685 1.397339 17 C 4.321336 4.574720 4.660746 3.838275 2.404175 18 C 4.698877 5.359553 5.053454 4.369562 2.803364 19 C 4.605809 5.252875 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515053 3.578958 2.564514 3.640909 23 C 8.806900 7.218526 5.641433 4.738769 5.883228 24 C 8.974044 7.624613 5.689308 4.788991 5.792460 25 C 10.328740 9.050337 7.007740 6.153478 7.062412 26 C 11.441294 10.018525 8.097831 7.286564 8.287237 27 C 12.703056 11.343884 9.339635 8.545742 9.479452 28 C 12.959990 11.785377 9.625554 8.829253 9.615481 29 C 11.994997 10.980999 8.733566 7.926243 8.588405 30 C 10.654047 9.608262 7.394720 6.553232 7.256772 31 C 14.330734 13.194681 10.999237 10.223307 10.967819 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155686 3.404457 3.747408 2.778409 2.175329 35 H 5.458426 6.302400 6.125856 5.454144 3.887051 36 H 5.843321 5.217541 2.930562 2.194421 2.681881 37 H 9.654535 7.955492 6.557276 5.689066 6.847414 38 H 11.415896 9.845834 8.110217 7.328421 8.435413 39 H 13.575870 12.131066 10.206455 9.435263 10.422339 40 H 12.383766 11.525587 9.208652 8.423834 8.950405 41 H 9.942315 9.061671 6.785446 5.939894 6.499672 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542728 5.742088 6.165847 5.524372 4.314029 23 C 6.509089 7.736540 8.337983 7.848742 6.698763 24 C 6.612683 7.740250 8.114270 7.460808 6.338327 25 C 7.918062 8.963316 9.218827 8.503281 7.447988 26 C 9.070610 10.160467 10.505080 9.842191 8.768879 27 C 10.293099 11.323624 11.579110 10.873435 9.851283 28 C 10.502767 11.427541 11.516986 10.733053 9.795330 29 C 9.532314 10.384465 10.362713 9.524610 8.637404 30 C 8.201823 9.107611 9.154037 8.336011 7.386548 31 C 11.862265 12.741424 12.770117 11.966714 11.077659 32 H 4.597021 4.653203 4.852121 4.853547 4.740926 33 H 3.998333 5.085278 6.027162 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932126 2.699607 37 H 7.368889 8.601682 9.281299 8.861136 7.728427 38 H 9.134965 10.296041 10.773614 10.186362 9.068252 39 H 11.194550 12.254146 12.567237 11.893896 10.855594 40 H 9.929294 10.678615 10.518705 9.629446 8.837167 41 H 7.500193 8.329236 8.265397 7.391335 6.490444 42 H 4.044323 4.998010 5.092088 4.169041 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020971 4.729142 3.021942 2.507408 1.401804 27 C 7.218283 5.986024 4.404789 3.777130 2.422696 28 C 7.412611 6.328982 5.211877 4.265364 2.795789 29 C 6.469645 5.544522 4.959178 3.756523 2.422448 30 C 5.104792 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616582 5.695429 4.225875 32 H 6.489013 7.726914 9.826880 9.942861 11.273788 33 H 4.648790 5.306282 6.699948 7.282984 8.733581 34 H 3.892985 4.636600 6.310894 6.641682 8.012560 35 H 6.067215 7.165119 9.292793 9.036978 10.083726 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931942 38 H 6.199349 4.841631 2.722697 2.742883 2.165586 39 H 8.154913 6.878249 5.066316 4.656419 3.408449 40 H 6.954303 6.188693 5.904569 4.627129 3.408401 41 H 4.473323 3.765971 4.049550 2.664149 2.147983 42 H 2.697413 3.880053 6.081445 5.890125 7.081468 43 H 2.828949 3.538345 5.256512 5.446310 6.767979 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422095 13.663963 13.865458 12.852357 11.528225 33 H 9.589498 10.945766 11.504653 10.809023 9.434461 34 H 9.054394 10.332263 10.679858 9.820279 8.468728 35 H 11.375027 12.404965 12.283297 11.103558 9.947069 36 H 6.241212 7.311724 7.303594 6.217296 4.921488 37 H 2.892097 4.220927 5.258391 5.288558 4.298186 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245939 9.402243 9.547364 8.565555 7.282964 43 H 7.731411 8.995375 9.398650 8.628801 7.304420 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066832 4.876011 3.505436 0.000000 35 H 13.494623 5.436355 6.991745 4.274674 0.000000 36 H 8.619620 6.649200 5.427860 4.527122 5.885842 37 H 6.590169 10.691910 7.331825 7.063735 10.222170 38 H 4.581906 12.432716 9.311427 8.993211 11.677523 39 H 2.669250 14.558638 11.667760 11.168267 13.399938 40 H 2.672855 13.185757 11.440782 10.317032 11.195643 41 H 4.600288 10.766860 8.997349 7.879593 9.036747 42 H 10.871582 4.586750 3.835744 4.494689 6.126291 43 H 10.777109 5.160474 2.783030 4.400330 7.179095 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589309 2.240888 0.000000 39 H 8.311513 4.674704 2.460690 0.000000 40 H 6.547344 6.311450 4.962533 4.303520 0.000000 41 H 4.118526 4.774548 4.300161 4.962436 2.487304 42 H 2.700716 7.058696 8.381431 10.315803 8.934358 43 H 3.403368 6.086145 7.641410 9.793992 9.193201 41 42 43 41 H 0.000000 42 H 6.583009 0.000000 43 H 6.829230 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410376 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159950915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710288655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000065 -0.000039 0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2466 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2805 1299. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 0.000000025 -0.000000041 2 9 -0.000000491 -0.000000437 0.000000212 3 9 -0.000000697 0.000000221 -0.000000052 4 8 0.000000258 0.000000177 -0.000000033 5 1 0.000000133 -0.000000084 0.000000032 6 7 -0.000000150 0.000000549 -0.000000208 7 7 -0.000000499 0.000000578 -0.000000222 8 7 -0.000000184 0.000000555 -0.000000216 9 7 0.000000120 -0.000000079 0.000000098 10 7 0.000000527 -0.000000510 0.000000190 11 6 -0.000000592 0.000000528 -0.000000229 12 6 -0.000000140 0.000000516 -0.000000291 13 6 -0.000000160 0.000000506 -0.000000248 14 6 -0.000000167 0.000000020 -0.000000058 15 6 -0.000000376 0.000000068 -0.000000069 16 6 -0.000000304 -0.000000193 0.000000097 17 6 -0.000000529 -0.000000217 0.000000165 18 6 -0.000000841 -0.000000370 0.000000141 19 6 -0.000000911 -0.000000117 0.000000057 20 6 -0.000000651 -0.000000060 -0.000000010 21 6 -0.000000042 0.000000085 0.000000024 22 6 0.000000206 -0.000000036 -0.000000037 23 6 0.000000673 -0.000000116 0.000000061 24 6 0.000000429 -0.000000072 -0.000000058 25 6 0.000000456 -0.000000209 0.000000098 26 6 0.000000720 -0.000000197 0.000000115 27 6 0.000000786 -0.000000340 0.000000073 28 6 0.000000491 -0.000000359 0.000000138 29 6 0.000000196 -0.000000334 0.000000099 30 6 0.000000178 -0.000000241 0.000000106 31 6 0.000000472 -0.000000384 0.000000285 32 1 -0.000000696 0.000000595 -0.000000253 33 1 0.000000191 0.000000486 -0.000000246 34 1 -0.000000082 -0.000000164 0.000000069 35 1 -0.000000979 -0.000000420 0.000000206 36 1 -0.000000293 0.000000091 -0.000000028 37 1 0.000000900 -0.000000115 0.000000041 38 1 0.000000947 -0.000000155 0.000000061 39 1 0.000000966 -0.000000302 0.000000139 40 1 -0.000000010 -0.000000363 0.000000181 41 1 -0.000000037 -0.000000245 0.000000112 42 1 -0.000000368 0.000000550 -0.000000222 43 1 0.000000027 0.000000570 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000979 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000023 Search for a local minimum. Step number 222 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 8.19D-12 DEPred=-1.09D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.51187442D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285730D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26135 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23558 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 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-3.10711 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12353 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96716 0.00000 0.00000 0.00006 0.00006 -2.96710 D80 0.17253 0.00000 0.00000 0.00006 0.00006 0.17260 D81 0.19360 0.00000 0.00000 0.00007 0.00007 0.19367 D82 -2.94989 0.00000 0.00000 0.00007 0.00007 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.241606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190896 5.320776 7.767731 2 9 0 -0.083839 7.408601 1.301444 3 9 0 3.023845 10.139020 4.855567 4 8 0 2.705912 5.902440 5.080487 5 1 0 1.752991 5.744110 5.047656 6 7 0 4.790323 6.209158 1.518913 7 7 0 4.790075 8.214288 2.570611 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112505 9.178036 15.967691 11 6 0 4.855794 7.563835 1.424001 12 6 0 4.670867 6.022907 2.818365 13 6 0 4.425361 7.483146 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135557 16 6 0 1.313789 7.389155 3.191945 17 6 0 0.638655 8.094496 2.203731 18 6 0 0.638892 9.495168 2.177019 19 6 0 1.427194 10.145337 3.095516 20 6 0 2.153032 9.479385 4.039606 21 6 0 2.572272 7.821419 6.510674 22 6 0 2.210264 7.097098 7.635761 23 6 0 1.754867 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109504 26 6 0 1.215273 6.443647 12.212630 27 6 0 0.857633 6.921035 13.464297 28 6 0 0.557678 8.280371 13.629494 29 6 0 0.622543 9.153151 12.534083 30 6 0 0.980656 8.665576 11.286985 31 6 0 0.188210 8.776316 14.918944 32 1 0 4.962247 8.086596 0.483653 33 1 0 4.574558 5.079706 3.334969 34 1 0 1.295444 6.306363 3.159605 35 1 0 -0.023147 10.010623 1.482519 36 1 0 2.585215 8.898028 6.640208 37 1 0 1.578052 4.605300 10.009650 38 1 0 1.460686 5.391830 12.104707 39 1 0 0.813022 6.251917 14.317349 40 1 0 0.390581 10.204665 12.668829 41 1 0 1.034825 9.330055 10.431265 42 1 0 4.729541 8.509722 5.044912 43 1 0 5.000975 6.799667 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492058 4.578996 0.966543 0.000000 6 N 6.825977 5.024283 5.449543 4.138073 4.679068 7 N 6.491394 5.100486 3.470618 3.998482 4.632646 8 N 5.317806 5.237391 3.644849 2.866386 3.636325 9 N 2.607648 7.746692 4.761307 4.199633 4.222802 10 N 9.350052 14.772628 11.586176 11.713421 11.598236 11 C 7.237120 4.943592 4.665111 4.555449 5.105846 12 C 5.580274 5.179617 4.879063 2.998792 3.682589 13 C 4.263125 5.739333 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372495 2.466033 2.536469 16 C 5.097580 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854084 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669617 22 C 1.781323 6.744147 4.200557 2.863966 2.956004 23 C 1.696514 8.524891 6.629816 4.442438 4.359706 24 C 2.562703 8.665312 6.088161 4.896624 4.846888 25 C 3.993159 9.902548 7.084263 6.353098 6.278001 26 C 4.687197 11.030540 8.429300 7.306325 7.219096 27 C 6.065417 12.208975 9.442358 8.645342 8.545564 28 C 6.766600 12.375474 9.301524 9.129896 9.028252 29 C 6.313869 11.389232 8.105417 8.394262 8.303376 30 C 5.003750 10.120483 6.907155 7.009425 6.932581 31 C 8.190932 13.688717 10.543687 10.554299 10.444383 32 H 8.269700 5.156690 5.204180 5.567088 6.051173 33 H 5.038784 5.591032 5.505778 2.686180 3.366894 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148653 2.609021 4.547319 6.104942 5.836780 36 H 3.771409 6.151800 2.217521 3.379474 3.629878 37 H 2.431807 9.298023 7.699152 5.220276 5.094003 38 H 4.398593 11.097902 8.805073 7.151992 7.071882 39 H 6.757445 13.097942 10.465306 9.435295 9.331057 40 H 7.149425 11.715823 8.245329 9.025123 8.935043 41 H 4.950277 9.396650 5.974867 6.570533 6.508303 42 H 4.901820 6.196342 2.366403 3.300646 4.063062 43 H 3.913197 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670262 12.080827 16 C 4.034565 3.626495 3.383941 5.632838 12.978987 17 C 4.610838 4.169321 4.327229 6.712189 13.826962 18 C 5.335292 4.362097 4.820890 6.961702 13.814768 19 C 5.412007 3.913240 4.400700 6.210334 12.999971 20 C 4.899345 3.272983 3.448522 5.075151 12.145068 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476234 7.957145 6.838780 2.308627 7.765167 24 C 8.852585 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277923 10.434698 9.440922 3.712324 4.831186 27 C 12.596230 11.653712 10.710028 4.854141 3.507450 28 C 12.995052 11.841303 11.022350 5.056574 2.592704 29 C 12.139664 10.840690 10.125601 4.214261 3.511493 30 C 10.768601 9.523157 8.776191 2.830231 4.833904 31 C 14.398978 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330946 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862059 4.024865 3.517124 5.827888 13.201360 35 H 6.133674 5.251464 5.824782 7.895467 14.509356 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218658 8.870242 7.696730 3.344740 7.698452 38 H 11.127153 10.485709 9.398078 4.066485 5.633199 39 H 13.402265 12.556023 11.561405 5.818867 3.484594 40 H 12.634968 11.193354 10.589006 4.856649 3.491354 41 H 10.162371 8.782752 8.145463 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966585 43 H 4.011318 3.242777 2.081802 4.627138 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643647 3.527631 2.561685 1.397339 17 C 4.321325 4.574712 4.660743 3.838275 2.404175 18 C 4.698866 5.359546 5.053451 4.369562 2.803364 19 C 4.605803 5.252871 4.377106 3.836531 2.391772 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581672 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515047 3.578952 2.564514 3.640915 23 C 8.806892 7.218514 5.641422 4.738768 5.883238 24 C 8.974038 7.624604 5.689298 4.788990 5.792468 25 C 10.328736 9.050329 7.007732 6.153478 7.062421 26 C 11.441274 10.018501 8.097801 7.286557 8.287249 27 C 12.703040 11.343864 9.339611 8.545737 9.479465 28 C 12.959989 11.785371 9.625550 8.829254 9.615491 29 C 11.995010 10.981007 8.733582 7.926250 8.588411 30 C 10.654059 9.608271 7.394737 6.553239 7.256777 31 C 14.330735 13.194676 10.999234 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404449 3.747405 2.778408 2.175329 35 H 5.458412 6.302391 6.125852 5.454145 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654527 7.955481 6.557265 5.689066 6.847424 38 H 11.415860 9.845794 8.110166 7.328406 8.435426 39 H 13.575845 12.131037 10.206418 9.435255 10.422354 40 H 12.383791 11.525605 9.208683 8.423845 8.950410 41 H 9.942342 9.061693 6.785484 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031895 4.286620 3.005127 22 C 4.542737 5.742099 6.165858 5.524381 4.314034 23 C 6.509105 7.736561 8.338004 7.848757 6.698772 24 C 6.612697 7.740269 8.114290 7.460823 6.338335 25 C 7.918076 8.963336 9.218850 8.503298 7.447997 26 C 9.070637 10.160504 10.505117 9.842215 8.768889 27 C 10.293125 11.323661 11.579147 10.873460 9.851294 28 C 10.502781 11.427562 11.517010 10.733073 9.795343 29 C 9.532316 10.384468 10.362722 9.524623 8.637416 30 C 8.201823 9.107612 9.154043 8.336021 7.386558 31 C 11.862279 12.741445 12.770142 11.966735 11.077672 32 H 4.597012 4.653191 4.852109 4.853540 4.740924 33 H 3.998328 5.085272 6.027156 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972876 4.910915 4.905589 3.932129 2.699609 37 H 7.368906 8.601704 9.281322 8.861152 7.728436 38 H 9.135000 10.296090 10.773659 10.186387 9.068258 39 H 11.194584 12.254193 12.567284 11.893926 10.855606 40 H 9.929287 10.678606 10.518704 9.629455 8.837180 41 H 7.500178 8.329218 8.265386 7.391336 6.490454 42 H 4.044320 4.998007 5.092084 4.169038 2.930749 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477236 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699935 7.282974 8.733571 34 H 3.892987 4.636607 6.310909 6.641695 8.012572 35 H 6.067221 7.165134 9.292819 9.037003 10.083754 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199333 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627130 3.408401 41 H 4.473339 3.765980 4.049543 2.664149 2.147983 42 H 2.697412 3.880047 6.081433 5.890114 7.081459 43 H 2.828947 3.538335 5.256493 5.446293 6.767965 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663949 13.865458 12.852371 11.528238 33 H 9.589474 10.945744 11.504645 10.809028 9.434466 34 H 9.054421 10.332288 10.679869 9.820277 8.468724 35 H 11.375074 12.405012 12.283328 11.103569 9.947076 36 H 6.241203 7.311718 7.303597 6.217309 4.921502 37 H 2.892101 4.220926 5.258382 5.288545 4.298175 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245904 9.402215 9.547361 8.565577 7.282987 43 H 7.731367 8.995338 9.398640 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066843 4.876002 3.505429 0.000000 35 H 13.494655 5.436338 6.991739 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527122 5.885846 37 H 6.590160 10.691904 7.331813 7.063752 10.222197 38 H 4.581907 12.432683 9.311388 8.993249 11.677581 39 H 2.669250 14.558615 11.667730 11.168301 13.399997 40 H 2.672855 13.185783 11.440796 10.317019 11.195640 41 H 4.600288 10.766886 8.997366 7.879574 9.036733 42 H 10.871581 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240909 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547365 6.311435 4.962533 4.303520 0.000000 41 H 4.118552 4.774533 4.300161 4.962437 2.487305 42 H 2.700720 7.058684 8.381371 10.315760 8.934401 43 H 3.403371 6.086126 7.641338 9.793939 9.193236 41 42 43 41 H 0.000000 42 H 6.583060 0.000000 43 H 6.829275 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159479875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709817067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000060 0.000036 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2048 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3306 2643. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000000022 0.000000051 2 9 -0.000000476 -0.000000446 0.000000209 3 9 -0.000000718 0.000000156 -0.000000081 4 8 0.000000107 0.000000055 -0.000000079 5 1 0.000000262 -0.000000068 0.000000032 6 7 -0.000000283 0.000000566 -0.000000271 7 7 -0.000000561 0.000000552 -0.000000270 8 7 -0.000000300 0.000000495 -0.000000239 9 7 0.000000165 -0.000000072 0.000000020 10 7 0.000000511 -0.000000481 0.000000239 11 6 -0.000000428 0.000000590 -0.000000274 12 6 0.000000014 0.000000521 -0.000000214 13 6 -0.000000179 0.000000439 -0.000000180 14 6 -0.000000045 0.000000264 -0.000000100 15 6 -0.000000321 -0.000000097 0.000000113 16 6 -0.000000321 -0.000000145 0.000000041 17 6 -0.000000566 -0.000000380 0.000000113 18 6 -0.000000832 -0.000000255 0.000000140 19 6 -0.000000849 -0.000000096 0.000000096 20 6 -0.000000648 0.000000066 0.000000029 21 6 -0.000000122 0.000000086 -0.000000087 22 6 0.000000134 0.000000030 0.000000024 23 6 0.000000651 -0.000000030 0.000000004 24 6 0.000000420 -0.000000169 0.000000125 25 6 0.000000447 -0.000000197 0.000000058 26 6 0.000000743 -0.000000205 0.000000001 27 6 0.000000734 -0.000000332 0.000000133 28 6 0.000000490 -0.000000359 0.000000121 29 6 0.000000220 -0.000000285 0.000000115 30 6 0.000000208 -0.000000316 0.000000104 31 6 0.000000493 -0.000000422 0.000000230 32 1 -0.000000704 0.000000595 -0.000000263 33 1 0.000000171 0.000000521 -0.000000217 34 1 -0.000000088 -0.000000174 0.000000086 35 1 -0.000001024 -0.000000433 0.000000211 36 1 -0.000000294 0.000000102 -0.000000043 37 1 0.000000904 -0.000000113 0.000000025 38 1 0.000000914 -0.000000148 0.000000067 39 1 0.000000955 -0.000000299 0.000000128 40 1 0.000000005 -0.000000378 0.000000183 41 1 -0.000000023 -0.000000236 0.000000121 42 1 -0.000000353 0.000000527 -0.000000246 43 1 0.000000030 0.000000594 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001024 RMS 0.000000367 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 0.000000023 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 4.32D-11 DEPred=-9.24D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-8.39405515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12304 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88742 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26135 D8 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D9 3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 -0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 -0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10711 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00006 -0.00006 -2.96716 D80 0.17260 -0.00000 0.00000 -0.00006 -0.00006 0.17253 D81 0.19367 -0.00000 0.00000 -0.00007 -0.00007 0.19360 D82 -2.94982 -0.00000 0.00000 -0.00007 -0.00007 -2.94989 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.283285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190912 5.320774 7.767732 2 9 0 -0.083854 7.408565 1.301464 3 9 0 3.023827 10.139021 4.855563 4 8 0 2.705941 5.902437 5.080490 5 1 0 1.753021 5.744097 5.047657 6 7 0 4.790337 6.209177 1.518908 7 7 0 4.790066 8.214308 2.570603 8 7 0 4.681797 7.206356 3.464335 9 7 0 1.891366 7.702489 8.786325 10 7 0 -0.112504 9.178049 15.967685 11 6 0 4.855791 7.563855 1.423994 12 6 0 4.670887 6.022927 2.818360 13 6 0 4.425370 7.483164 4.851297 14 6 0 2.925412 7.294826 5.180926 15 6 0 2.069766 8.089607 4.135562 16 6 0 1.313788 7.389136 3.191956 17 6 0 0.638639 8.094469 2.203746 18 6 0 0.638860 9.495141 2.177034 19 6 0 1.427161 10.145320 3.095525 20 6 0 2.153014 9.479376 4.039609 21 6 0 2.572282 7.821417 6.510675 22 6 0 2.210275 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277029 7.306403 11.109501 26 6 0 1.215192 6.443633 12.212614 27 6 0 0.857553 6.921025 13.464279 28 6 0 0.557676 8.280377 13.629490 29 6 0 0.622618 9.153168 12.534092 30 6 0 0.980730 8.665589 11.286995 31 6 0 0.188210 8.776326 14.918939 32 1 0 4.962235 8.086617 0.483645 33 1 0 4.574591 5.079725 3.334965 34 1 0 1.295454 6.306344 3.159616 35 1 0 -0.023193 10.010588 1.482540 36 1 0 2.585219 8.898026 6.640208 37 1 0 1.578063 4.605296 10.009647 38 1 0 1.460540 5.391802 12.104683 39 1 0 0.812880 6.251897 14.317321 40 1 0 0.390716 10.204694 12.668848 41 1 0 1.034957 9.330077 10.431286 42 1 0 4.729540 8.509743 5.044905 43 1 0 5.000994 6.799692 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165616 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787428 4.492051 4.578996 0.966543 0.000000 6 N 6.825986 5.024296 5.449541 4.138075 4.679066 7 N 6.491402 5.100494 3.470614 3.998482 4.632643 8 N 5.317815 5.237397 3.644846 2.866386 3.636322 9 N 2.607648 7.746678 4.761307 4.199635 4.222804 10 N 9.350055 14.772607 11.586168 11.713423 11.598242 11 C 7.237128 4.943604 4.665108 4.555451 5.105844 12 C 5.580285 5.179626 4.879060 2.998793 3.682587 13 C 4.263136 5.739336 3.002984 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568783 3.624087 2.372494 2.466033 2.536467 16 C 5.097568 2.351114 3.640562 2.777575 2.518473 17 C 6.407876 1.344088 4.111137 4.165860 3.854079 18 C 7.147735 2.375444 3.643785 5.060671 4.853057 19 C 6.759370 3.604393 2.376366 4.855658 4.825740 20 C 5.585187 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861858 2.883500 2.397035 2.669619 22 C 1.781323 6.744135 4.200557 2.863967 2.956006 23 C 1.696514 8.524868 6.629816 4.442439 4.359703 24 C 2.562703 8.665291 6.088161 4.896626 4.846889 25 C 3.993160 9.902526 7.084262 6.353100 6.278003 26 C 4.687197 11.030494 8.429309 7.306328 7.219087 27 C 6.065418 12.208931 9.442364 8.645345 8.545557 28 C 6.766603 12.375453 9.301519 9.129898 9.028257 29 C 6.313872 11.389235 8.105400 8.394264 8.303390 30 C 5.003753 10.120488 6.907139 7.009427 6.932596 31 C 8.190935 13.688696 10.543680 10.554302 10.444388 32 H 8.269707 5.156704 5.204177 5.567089 6.051170 33 H 5.038795 5.591040 5.505775 2.686181 3.366892 34 H 4.796658 2.563223 4.533533 2.417099 2.022421 35 H 8.148635 2.609022 4.547319 6.104942 5.836775 36 H 3.771409 6.151799 2.217522 3.379475 3.629882 37 H 2.431805 9.297997 7.699151 5.220276 5.093999 38 H 4.398594 11.097838 8.805095 7.151997 7.071864 39 H 6.757446 13.097883 10.465318 9.435298 9.331044 40 H 7.149428 11.715842 8.245302 9.025123 8.935063 41 H 4.950280 9.396680 5.974838 6.570535 6.508328 42 H 4.901831 6.196345 2.366400 3.300646 4.063061 43 H 3.913215 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877472 6.029613 0.000000 10 N 15.544105 14.298454 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453431 12 C 1.318156 2.208561 1.348298 6.794355 14.343652 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363521 15 C 4.217155 3.140809 2.837848 4.670255 12.080817 16 C 4.034574 3.626500 3.383945 5.632828 12.978974 17 C 4.610848 4.169328 4.327234 6.712176 13.826943 18 C 5.335302 4.362103 4.820894 6.961688 13.814744 19 C 5.412013 3.913244 4.400702 6.210323 12.999950 20 C 4.899348 3.272984 3.448522 5.075145 12.145055 21 C 5.695333 4.538402 3.756134 2.378313 9.923889 22 C 6.697837 5.793040 4.849862 1.338656 8.896438 23 C 8.476242 7.957153 6.838790 2.308627 7.765172 24 C 8.852592 7.979648 7.010186 1.343711 6.858039 25 C 10.272620 9.277850 8.369648 2.435455 5.388489 26 C 11.277942 10.434720 9.440947 3.712329 4.831187 27 C 12.596246 11.653730 10.710049 4.854144 3.507450 28 C 12.995056 11.841303 11.022353 5.056573 2.592704 29 C 12.139656 10.840673 10.125586 4.214256 3.511493 30 C 10.768593 9.523139 8.776176 2.830225 4.833904 31 C 14.398981 13.189933 12.404236 6.454674 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330943 33 H 2.149482 3.233619 2.133258 6.617848 14.083704 34 H 3.862068 4.024870 3.517129 5.827880 13.201351 35 H 6.133687 5.251473 5.824788 7.895450 14.509325 36 H 6.190329 4.678729 4.164560 2.552755 9.713802 37 H 9.218666 8.870249 7.696739 3.344740 7.698461 38 H 11.127187 10.485750 9.398123 4.066495 5.633198 39 H 13.402289 12.556052 11.561436 5.818871 3.484595 40 H 12.634950 11.193322 10.588978 4.856641 3.491355 41 H 10.162351 8.782717 8.145431 2.467464 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966585 43 H 4.011318 3.242778 2.081802 4.627148 11.906996 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573796 2.535532 1.567352 0.000000 16 C 3.962576 3.643654 3.527634 2.561685 1.397339 17 C 4.321335 4.574720 4.660746 3.838275 2.404175 18 C 4.698877 5.359553 5.053454 4.369562 2.803364 19 C 4.605809 5.252876 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515053 3.578958 2.564514 3.640909 23 C 8.806900 7.218525 5.641433 4.738769 5.883228 24 C 8.974044 7.624612 5.689307 4.788991 5.792460 25 C 10.328740 9.050337 7.007739 6.153478 7.062412 26 C 11.441293 10.018524 8.097830 7.286564 8.287237 27 C 12.703055 11.343883 9.339635 8.545742 9.479452 28 C 12.959990 11.785377 9.625553 8.829253 9.615481 29 C 11.994997 10.980999 8.733566 7.926243 8.588405 30 C 10.654047 9.608262 7.394720 6.553232 7.256773 31 C 14.330734 13.194681 10.999237 10.223307 10.967819 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321753 3.996810 34 H 4.155685 3.404457 3.747408 2.778409 2.175329 35 H 5.458426 6.302400 6.125856 5.454144 3.887051 36 H 5.843321 5.217541 2.930562 2.194421 2.681881 37 H 9.654534 7.955492 6.557275 5.689066 6.847414 38 H 11.415895 9.845833 8.110217 7.328421 8.435413 39 H 13.575870 12.131065 10.206454 9.435263 10.422339 40 H 12.383766 11.525586 9.208651 8.423834 8.950406 41 H 9.942315 9.061671 6.785445 5.939894 6.499672 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542729 5.742088 6.165847 5.524372 4.314029 23 C 6.509089 7.736541 8.337984 7.848742 6.698763 24 C 6.612684 7.740251 8.114271 7.460809 6.338327 25 C 7.918063 8.963317 9.218828 8.503282 7.447988 26 C 9.070610 10.160468 10.505081 9.842192 8.768880 27 C 10.293100 11.323625 11.579111 10.873436 9.851283 28 C 10.502768 11.427543 11.516987 10.733054 9.795331 29 C 9.532315 10.384466 10.362715 9.524611 8.637404 30 C 8.201824 9.107613 9.154039 8.336012 7.386548 31 C 11.862266 12.741426 12.770118 11.966715 11.077660 32 H 4.597020 4.653202 4.852121 4.853547 4.740926 33 H 3.998333 5.085278 6.027162 5.968576 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368889 8.601682 9.281300 8.861136 7.728427 38 H 9.134965 10.296041 10.773614 10.186362 9.068252 39 H 11.194551 12.254147 12.567238 11.893897 10.855594 40 H 9.929296 10.678617 10.518707 9.629447 8.837168 41 H 7.500194 8.329238 8.265399 7.391336 6.490445 42 H 4.044322 4.998010 5.092087 4.169040 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020971 4.729142 3.021942 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412611 6.328982 5.211877 4.265364 2.795789 29 C 6.469645 5.544522 4.959178 3.756523 2.422448 30 C 5.104792 4.159743 3.782092 2.477235 1.402384 31 C 8.791732 7.742947 6.616582 5.695429 4.225875 32 H 6.489013 7.726914 9.826880 9.942861 11.273788 33 H 4.648790 5.306282 6.699947 7.282984 8.733580 34 H 3.892985 4.636600 6.310894 6.641683 8.012560 35 H 6.067215 7.165120 9.292794 9.036979 10.083728 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855380 3.499156 1.081857 2.230908 2.931942 38 H 6.199349 4.841631 2.722696 2.742883 2.165586 39 H 8.154913 6.878249 5.066316 4.656419 3.408449 40 H 6.954303 6.188693 5.904569 4.627129 3.408402 41 H 4.473323 3.765971 4.049550 2.664149 2.147983 42 H 2.697413 3.880052 6.081445 5.890124 7.081468 43 H 2.828948 3.538345 5.256512 5.446309 6.767978 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418435 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719055 32 H 12.422095 13.663963 13.865458 12.852357 11.528225 33 H 9.589497 10.945765 11.504652 10.809022 9.434460 34 H 9.054395 10.332263 10.679859 9.820281 8.468729 35 H 11.375028 12.404966 12.283299 11.103560 9.947071 36 H 6.241212 7.311724 7.303594 6.217296 4.921488 37 H 2.892096 4.220926 5.258391 5.288557 4.298186 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245939 9.402243 9.547364 8.565555 7.282963 43 H 7.731410 8.995374 9.398649 8.628800 7.304419 31 32 33 34 35 31 C 0.000000 32 H 15.219879 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066834 4.876010 3.505435 0.000000 35 H 13.494625 5.436354 6.991745 4.274674 0.000000 36 H 8.619620 6.649200 5.427859 4.527122 5.885843 37 H 6.590169 10.691910 7.331824 7.063736 10.222170 38 H 4.581906 12.432716 9.311426 8.993212 11.677524 39 H 2.669250 14.558638 11.667759 11.168268 13.399939 40 H 2.672855 13.185757 11.440781 10.317033 11.195645 41 H 4.600288 10.766860 8.997348 7.879594 9.036749 42 H 10.871582 4.586750 3.835744 4.494689 6.126291 43 H 10.777108 5.160474 2.783030 4.400330 7.179095 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589309 2.240888 0.000000 39 H 8.311513 4.674703 2.460690 0.000000 40 H 6.547344 6.311450 4.962533 4.303520 0.000000 41 H 4.118526 4.774548 4.300161 4.962436 2.487304 42 H 2.700716 7.058696 8.381431 10.315803 8.934358 43 H 3.403368 6.086144 7.641409 9.793991 9.193200 41 42 43 41 H 0.000000 42 H 6.583008 0.000000 43 H 6.829229 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410376 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159827198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6710164928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000060 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2048 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3306 2643. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 0.000000028 -0.000000073 2 9 -0.000000498 -0.000000441 0.000000203 3 9 -0.000000760 0.000000168 -0.000000111 4 8 0.000000234 0.000000155 -0.000000035 5 1 0.000000166 -0.000000068 0.000000034 6 7 -0.000000160 0.000000534 -0.000000207 7 7 -0.000000496 0.000000587 -0.000000224 8 7 -0.000000187 0.000000534 -0.000000217 9 7 0.000000121 -0.000000112 0.000000087 10 7 0.000000519 -0.000000504 0.000000209 11 6 -0.000000585 0.000000544 -0.000000231 12 6 -0.000000136 0.000000515 -0.000000282 13 6 -0.000000138 0.000000507 -0.000000237 14 6 -0.000000192 -0.000000014 -0.000000022 15 6 -0.000000380 0.000000154 -0.000000077 16 6 -0.000000305 -0.000000191 0.000000097 17 6 -0.000000541 -0.000000258 0.000000156 18 6 -0.000000841 -0.000000369 0.000000131 19 6 -0.000000855 -0.000000116 0.000000125 20 6 -0.000000607 -0.000000030 0.000000023 21 6 -0.000000057 0.000000095 0.000000060 22 6 0.000000223 -0.000000000 -0.000000088 23 6 0.000000671 -0.000000091 0.000000068 24 6 0.000000426 -0.000000048 -0.000000025 25 6 0.000000458 -0.000000184 0.000000071 26 6 0.000000720 -0.000000185 0.000000140 27 6 0.000000775 -0.000000271 0.000000105 28 6 0.000000488 -0.000000342 0.000000135 29 6 0.000000186 -0.000000378 0.000000137 30 6 0.000000159 -0.000000232 0.000000152 31 6 0.000000509 -0.000000432 0.000000165 32 1 -0.000000696 0.000000596 -0.000000258 33 1 0.000000190 0.000000497 -0.000000249 34 1 -0.000000082 -0.000000173 0.000000068 35 1 -0.000000995 -0.000000408 0.000000188 36 1 -0.000000291 0.000000068 -0.000000034 37 1 0.000000895 -0.000000144 0.000000057 38 1 0.000000957 -0.000000171 0.000000060 39 1 0.000000975 -0.000000295 0.000000124 40 1 -0.000000009 -0.000000395 0.000000172 41 1 -0.000000043 -0.000000252 0.000000115 42 1 -0.000000370 0.000000546 -0.000000225 43 1 0.000000020 0.000000579 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000995 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000030 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.00D-11 DEPred=-9.28D-12 R= 5.39D+00 Trust test= 5.39D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.10501875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36563 0.63437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 -0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 0.00000 -0.00000 2.19703 R16 2.04306 0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 -0.00000 0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 -0.00000 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1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 -0.00000 0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 0.00000 -0.00000 2.25221 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 -0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 -0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 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-0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.657737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190902 5.320775 7.767731 2 9 0 -0.083845 7.408588 1.301451 3 9 0 3.023839 10.139020 4.855566 4 8 0 2.705922 5.902439 5.080488 5 1 0 1.753002 5.744106 5.047657 6 7 0 4.790328 6.209165 1.518911 7 7 0 4.790072 8.214295 2.570608 8 7 0 4.681793 7.206343 3.464339 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112505 9.178040 15.967689 11 6 0 4.855794 7.563842 1.423998 12 6 0 4.670874 6.022914 2.818364 13 6 0 4.425364 7.483153 4.851300 14 6 0 2.925403 7.294826 5.180926 15 6 0 2.069767 8.089614 4.135558 16 6 0 1.313788 7.389148 3.191949 17 6 0 0.638649 8.094486 2.203737 18 6 0 0.638880 9.495158 2.177024 19 6 0 1.427182 10.145331 3.095519 20 6 0 2.153025 9.479382 4.039607 21 6 0 2.572276 7.821418 6.510674 22 6 0 2.210268 7.097097 7.635761 23 6 0 1.754870 5.480948 9.399412 24 6 0 1.646971 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215244 6.443642 12.212624 27 6 0 0.857604 6.921032 13.464290 28 6 0 0.557677 8.280373 13.629493 29 6 0 0.622570 9.153157 12.534086 30 6 0 0.980683 8.665580 11.286989 31 6 0 0.188210 8.776320 14.918943 32 1 0 4.962243 8.086603 0.483650 33 1 0 4.574570 5.079713 3.334967 34 1 0 1.295447 6.306356 3.159609 35 1 0 -0.023164 10.010611 1.482527 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578057 4.605299 10.009649 38 1 0 1.460633 5.391820 12.104698 39 1 0 0.812970 6.251910 14.317339 40 1 0 0.390630 10.204675 12.668836 41 1 0 1.034873 9.330063 10.431273 42 1 0 4.729541 8.509730 5.044909 43 1 0 5.000982 6.799676 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165627 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787431 4.492056 4.578996 0.966543 0.000000 6 N 6.825980 5.024288 5.449542 4.138074 4.679068 7 N 6.491397 5.100489 3.470617 3.998482 4.632645 8 N 5.317809 5.237394 3.644848 2.866386 3.636324 9 N 2.607648 7.746687 4.761307 4.199634 4.222802 10 N 9.350053 14.772620 11.586174 11.713422 11.598238 11 C 7.237123 4.943597 4.665110 4.555450 5.105846 12 C 5.580278 5.179621 4.879062 2.998792 3.682589 13 C 4.263129 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568788 3.624087 2.372494 2.466033 2.536468 16 C 5.097576 2.351114 3.640562 2.777575 2.518477 17 C 6.407886 1.344088 4.111137 4.165860 3.854083 18 C 7.147745 2.375444 3.643785 5.060671 4.853060 19 C 6.759377 3.604393 2.376366 4.855658 4.825742 20 C 5.585191 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669618 22 C 1.781323 6.744143 4.200557 2.863966 2.956004 23 C 1.696514 8.524883 6.629816 4.442438 4.359705 24 C 2.562703 8.665305 6.088161 4.896625 4.846889 25 C 3.993159 9.902540 7.084263 6.353099 6.278002 26 C 4.687197 11.030524 8.429303 7.306326 7.219092 27 C 6.065417 12.208959 9.442360 8.645343 8.545561 28 C 6.766601 12.375466 9.301523 9.129897 9.028254 29 C 6.313870 11.389233 8.105411 8.394263 8.303381 30 C 5.003751 10.120485 6.907149 7.009426 6.932586 31 C 8.190933 13.688710 10.543685 10.554300 10.444385 32 H 8.269703 5.156696 5.204179 5.567089 6.051172 33 H 5.038787 5.591035 5.505777 2.686180 3.366893 34 H 4.796666 2.563223 4.533533 2.417099 2.022426 35 H 8.148647 2.609022 4.547319 6.104942 5.836779 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298014 7.699152 5.220276 5.094002 38 H 4.398593 11.097879 8.805081 7.151993 7.071875 39 H 6.757445 13.097920 10.465310 9.435296 9.331052 40 H 7.149426 11.715830 8.245319 9.025123 8.935050 41 H 4.950278 9.396661 5.974856 6.570534 6.508312 42 H 4.901824 6.196344 2.366402 3.300646 4.063061 43 H 3.913203 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877470 6.029610 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343650 13 C 3.586232 2.422630 1.437373 4.685477 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670259 12.080824 16 C 4.034569 3.626497 3.383943 5.632834 12.978983 17 C 4.610842 4.169324 4.327231 6.712185 13.826956 18 C 5.335296 4.362099 4.820891 6.961697 13.814759 19 C 5.412010 3.913242 4.400701 6.210330 12.999963 20 C 4.899346 3.272983 3.448522 5.075149 12.145063 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697834 5.793038 4.849859 1.338656 8.896439 23 C 8.476237 7.957148 6.838783 2.308627 7.765169 24 C 8.852588 7.979644 7.010180 1.343711 6.858038 25 C 10.272616 9.277847 8.369644 2.435455 5.388488 26 C 11.277930 10.434706 9.440931 3.712326 4.831187 27 C 12.596236 11.653718 10.710035 4.854142 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592704 29 C 12.139661 10.840684 10.125596 4.214259 3.511493 30 C 10.768598 9.523150 8.776186 2.830229 4.833904 31 C 14.398979 13.189934 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083700 34 H 3.862063 4.024867 3.517126 5.827885 13.201356 35 H 6.133680 5.251468 5.824785 7.895461 14.509345 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218660 8.870244 7.696733 3.344740 7.698455 38 H 11.127165 10.485724 9.398094 4.066489 5.633198 39 H 13.402274 12.556034 11.561416 5.818868 3.484595 40 H 12.634962 11.193342 10.588996 4.856646 3.491354 41 H 10.162364 8.782740 8.145452 2.467472 5.656102 42 H 4.210577 2.492612 2.049219 4.764985 11.966585 43 H 4.011318 3.242777 2.081802 4.627142 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643650 3.527632 2.561685 1.397339 17 C 4.321329 4.574715 4.660744 3.838275 2.404175 18 C 4.698871 5.359549 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767766 5.515049 3.578954 2.564514 3.640913 23 C 8.806895 7.218518 5.641425 4.738768 5.883234 24 C 8.974040 7.624607 5.689301 4.788990 5.792466 25 C 10.328737 9.050332 7.007734 6.153478 7.062418 26 C 11.441281 10.018509 8.097811 7.286559 8.287245 27 C 12.703045 11.343871 9.339619 8.545738 9.479460 28 C 12.959989 11.785373 9.625551 8.829253 9.615487 29 C 11.995005 10.981004 8.733576 7.926248 8.588409 30 C 10.654055 9.608267 7.394731 6.553236 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967826 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458418 6.302395 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654529 7.955485 6.557268 5.689066 6.847421 38 H 11.415873 9.845808 8.110184 7.328411 8.435421 39 H 13.575854 12.131047 10.206431 9.435258 10.422349 40 H 12.383782 11.525598 9.208671 8.423841 8.950409 41 H 9.942332 9.061685 6.785470 5.939902 6.499673 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031893 4.286618 3.005127 22 C 4.542734 5.742095 6.165854 5.524378 4.314032 23 C 6.509099 7.736554 8.337997 7.848752 6.698769 24 C 6.612692 7.740262 8.114283 7.460818 6.338333 25 C 7.918071 8.963329 9.218842 8.503292 7.447994 26 C 9.070627 10.160491 10.505104 9.842206 8.768886 27 C 10.293116 11.323648 11.579134 10.873451 9.851290 28 C 10.502776 11.427555 11.517002 10.733066 9.795339 29 C 9.532316 10.384467 10.362720 9.524618 8.637412 30 C 8.201824 9.107612 9.154042 8.336018 7.386555 31 C 11.862274 12.741438 12.770134 11.966728 11.077668 32 H 4.597016 4.653196 4.852114 4.853543 4.740925 33 H 3.998330 5.085274 6.027158 5.968574 5.071241 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932127 2.699608 37 H 7.368900 8.601696 9.281314 8.861146 7.728433 38 H 9.134987 10.296072 10.773643 10.186378 9.068256 39 H 11.194572 12.254176 12.567267 11.893915 10.855602 40 H 9.929290 10.678610 10.518705 9.629453 8.837176 41 H 7.500184 8.329225 8.265391 7.391336 6.490451 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729139 3.021943 2.507407 1.401804 27 C 7.218280 5.986022 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211875 4.265363 2.795789 29 C 6.469650 5.544525 4.959174 3.756523 2.422447 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791734 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826876 9.942858 11.273786 33 H 4.648789 5.306278 6.699939 7.282977 8.733574 34 H 3.892986 4.636605 6.310903 6.641690 8.012568 35 H 6.067218 7.165129 9.292810 9.036994 10.083744 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199339 4.841624 2.722700 2.742881 2.165585 39 H 8.154908 6.878246 5.066317 4.656418 3.408449 40 H 6.954311 6.188697 5.904565 4.627129 3.408401 41 H 4.473333 3.765976 4.049546 2.664149 2.147983 42 H 2.697412 3.880049 6.081437 5.890118 7.081462 43 H 2.828947 3.538338 5.256499 5.446299 6.767969 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422084 13.663954 13.865458 12.852366 11.528233 33 H 9.589482 10.945751 11.504647 10.809025 9.434464 34 H 9.054411 10.332279 10.679865 9.820278 8.468726 35 H 11.375057 12.404995 12.283317 11.103565 9.947074 36 H 6.241207 7.311721 7.303596 6.217304 4.921497 37 H 2.892099 4.220926 5.258385 5.288550 4.298179 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245917 9.402225 9.547362 8.565569 7.282978 43 H 7.731383 8.995351 9.398643 8.628810 7.304431 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926466 4.161934 0.000000 34 H 12.066840 4.876006 3.505431 0.000000 35 H 13.494644 5.436345 6.991741 4.274675 0.000000 36 H 8.619623 6.649201 5.427860 4.527122 5.885844 37 H 6.590163 10.691906 7.331816 7.063746 10.222188 38 H 4.581907 12.432695 9.311401 8.993236 11.677560 39 H 2.669250 14.558623 11.667740 11.168289 13.399976 40 H 2.672855 13.185774 11.440791 10.317024 11.195642 41 H 4.600288 10.766877 8.997360 7.879581 9.036739 42 H 10.871581 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589297 2.240901 0.000000 39 H 8.311506 4.674706 2.460691 0.000000 40 H 6.547358 6.311440 4.962533 4.303520 0.000000 41 H 4.118543 4.774538 4.300161 4.962437 2.487304 42 H 2.700718 7.058688 8.381393 10.315776 8.934385 43 H 3.403370 6.086132 7.641363 9.793957 9.193223 41 42 43 41 H 0.000000 42 H 6.583041 0.000000 43 H 6.829258 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410382 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159487222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709824624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000038 0.000023 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3295 220. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000010 -0.000000004 2 9 -0.000000476 -0.000000431 0.000000222 3 9 -0.000000685 0.000000203 -0.000000050 4 8 0.000000193 0.000000133 -0.000000053 5 1 0.000000181 -0.000000092 0.000000031 6 7 -0.000000221 0.000000566 -0.000000257 7 7 -0.000000535 0.000000535 -0.000000248 8 7 -0.000000243 0.000000536 -0.000000228 9 7 0.000000161 -0.000000020 -0.000000010 10 7 0.000000522 -0.000000499 0.000000206 11 6 -0.000000503 0.000000567 -0.000000249 12 6 -0.000000055 0.000000536 -0.000000241 13 6 -0.000000189 0.000000463 -0.000000217 14 6 -0.000000069 0.000000205 -0.000000105 15 6 -0.000000379 -0.000000057 0.000000003 16 6 -0.000000300 -0.000000148 0.000000087 17 6 -0.000000525 -0.000000261 0.000000149 18 6 -0.000000811 -0.000000266 0.000000182 19 6 -0.000000926 -0.000000217 0.000000017 20 6 -0.000000691 0.000000010 -0.000000019 21 6 -0.000000079 0.000000083 -0.000000068 22 6 0.000000154 0.000000003 0.000000033 23 6 0.000000665 -0.000000131 0.000000027 24 6 0.000000425 -0.000000129 0.000000041 25 6 0.000000443 -0.000000200 0.000000106 26 6 0.000000723 -0.000000218 0.000000090 27 6 0.000000742 -0.000000296 0.000000121 28 6 0.000000481 -0.000000356 0.000000170 29 6 0.000000204 -0.000000318 0.000000160 30 6 0.000000196 -0.000000249 0.000000096 31 6 0.000000498 -0.000000424 0.000000201 32 1 -0.000000700 0.000000590 -0.000000255 33 1 0.000000181 0.000000497 -0.000000228 34 1 -0.000000086 -0.000000156 0.000000077 35 1 -0.000000984 -0.000000447 0.000000234 36 1 -0.000000294 0.000000096 -0.000000032 37 1 0.000000897 -0.000000136 0.000000049 38 1 0.000000928 -0.000000164 0.000000058 39 1 0.000000958 -0.000000301 0.000000123 40 1 0.000000004 -0.000000372 0.000000176 41 1 -0.000000023 -0.000000235 0.000000103 42 1 -0.000000362 0.000000526 -0.000000234 43 1 0.000000035 0.000000580 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000015 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.41D-11 DEPred=-1.66D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.67468787D-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: 0.76057 0.23943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 0.00000 -0.00000 3.36621 R2 3.20595 0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 -0.00000 0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 -0.00000 -0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 0.00000 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0.00000 2.10388 A60 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 0.00000 2.09009 A69 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 0.00000 2.10528 A71 2.07521 0.00000 -0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D1 -0.00552 0.00000 0.00000 -0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D4 3.11872 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0.00000 0.00000 0.08180 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 -0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 -0.00000 0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 -0.00000 0.00000 -3.10712 D64 0.10056 -0.00000 0.00000 -0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 -0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 -0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 -0.00000 0.00000 -0.00000 3.03079 D69 3.03157 -0.00000 -0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 -0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 -0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 -0.00000 0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96712 -0.00000 -0.00001 0.00000 -0.00001 -2.96713 D80 0.17257 -0.00000 -0.00001 0.00000 -0.00001 0.17256 D81 0.19364 -0.00000 -0.00001 0.00000 -0.00001 0.19363 D82 -2.94985 -0.00000 -0.00001 0.00000 -0.00001 -2.94986 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11883 -0.00000 -0.00000 0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 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=-1.363627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320774 7.767732 2 9 0 -0.083847 7.408582 1.301454 3 9 0 3.023836 10.139020 4.855565 4 8 0 2.705927 5.902438 5.080488 5 1 0 1.753007 5.744103 5.047657 6 7 0 4.790330 6.209168 1.518910 7 7 0 4.790070 8.214298 2.570607 8 7 0 4.681794 7.206347 3.464338 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112505 9.178043 15.967688 11 6 0 4.855792 7.563846 1.423997 12 6 0 4.670877 6.022917 2.818363 13 6 0 4.425366 7.483155 4.851299 14 6 0 2.925406 7.294826 5.180926 15 6 0 2.069767 8.089612 4.135559 16 6 0 1.313788 7.389145 3.191950 17 6 0 0.638646 8.094482 2.203739 18 6 0 0.638875 9.495154 2.177027 19 6 0 1.427177 10.145328 3.095521 20 6 0 2.153022 9.479380 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210270 7.097097 7.635761 23 6 0 1.754870 5.480947 9.399411 24 6 0 1.646971 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215231 6.443640 12.212622 27 6 0 0.857591 6.921030 13.464288 28 6 0 0.557677 8.280374 13.629492 29 6 0 0.622582 9.153160 12.534087 30 6 0 0.980694 8.665582 11.286990 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962240 8.086607 0.483649 33 1 0 4.574575 5.079716 3.334967 34 1 0 1.295449 6.306353 3.159611 35 1 0 -0.023171 10.010605 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578058 4.605298 10.009649 38 1 0 1.460610 5.391816 12.104695 39 1 0 0.812948 6.251907 14.317335 40 1 0 0.390651 10.204680 12.668839 41 1 0 1.034893 9.330067 10.431276 42 1 0 4.729541 8.509733 5.044908 43 1 0 5.000985 6.799680 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165624 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024289 5.449542 4.138074 4.679067 7 N 6.491398 5.100490 3.470616 3.998482 4.632645 8 N 5.317811 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746685 4.761307 4.199634 4.222803 10 N 9.350053 14.772617 11.586172 11.713422 11.598239 11 C 7.237124 4.943598 4.665110 4.555450 5.105845 12 C 5.580280 5.179622 4.879062 2.998793 3.682588 13 C 4.263131 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097574 2.351114 3.640562 2.777575 2.518476 17 C 6.407883 1.344088 4.111137 4.165860 3.854082 18 C 7.147742 2.375444 3.643785 5.060671 4.853059 19 C 6.759375 3.604392 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766119 3.889533 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956005 23 C 1.696514 8.524879 6.629816 4.442438 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846889 25 C 3.993159 9.902536 7.084262 6.353100 6.278002 26 C 4.687197 11.030516 8.429305 7.306326 7.219091 27 C 6.065418 12.208953 9.442361 8.645344 8.545560 28 C 6.766602 12.375463 9.301522 9.129897 9.028255 29 C 6.313871 11.389233 8.105409 8.394263 8.303383 30 C 5.003751 10.120485 6.907147 7.009426 6.932589 31 C 8.190934 13.688706 10.543684 10.554301 10.444386 32 H 8.269704 5.156697 5.204178 5.567089 6.051171 33 H 5.038790 5.591036 5.505776 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148644 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151800 2.217521 3.379474 3.629880 37 H 2.431806 9.298009 7.699152 5.220276 5.094001 38 H 4.398594 11.097869 8.805084 7.151995 7.071873 39 H 6.757446 13.097911 10.465312 9.435297 9.331050 40 H 7.149426 11.715833 8.245315 9.025123 8.935053 41 H 4.950278 9.396666 5.974852 6.570534 6.508316 42 H 4.901826 6.196344 2.366401 3.300646 4.063061 43 H 3.913206 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217153 3.140808 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383943 5.632833 12.978980 17 C 4.610843 4.169325 4.327232 6.712182 13.826953 18 C 5.335297 4.362100 4.820892 6.961695 13.814755 19 C 5.412010 3.913242 4.400701 6.210329 12.999960 20 C 4.899347 3.272983 3.448522 5.075148 12.145061 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476238 7.957149 6.838785 2.308627 7.765170 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434710 9.440935 3.712327 4.831187 27 C 12.596238 11.653721 10.710039 4.854142 3.507450 28 C 12.995054 11.841303 11.022352 5.056574 2.592704 29 C 12.139660 10.840681 10.125593 4.214258 3.511493 30 C 10.768597 9.523148 8.776183 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862064 4.024868 3.517127 5.827884 13.201355 35 H 6.133681 5.251469 5.824785 7.895458 14.509340 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218662 8.870245 7.696735 3.344740 7.698457 38 H 11.127171 10.485731 9.398102 4.066490 5.633198 39 H 13.402278 12.556038 11.561421 5.818869 3.484595 40 H 12.634959 11.193337 10.588992 4.856645 3.491354 41 H 10.162361 8.782734 8.145447 2.467470 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242778 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547256 0.000000 15 C 3.923128 3.573795 2.535531 1.567352 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252874 4.377106 3.836531 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641428 4.738769 5.883233 24 C 8.974041 7.624608 5.689303 4.788990 5.792464 25 C 10.328738 9.050333 7.007736 6.153478 7.062417 26 C 11.441284 10.018513 8.097816 7.286560 8.287243 27 C 12.703048 11.343874 9.339623 8.545739 9.479458 28 C 12.959989 11.785374 9.625552 8.829253 9.615486 29 C 11.995003 10.981003 8.733574 7.926247 8.588408 30 C 10.654053 9.608266 7.394728 6.553235 7.256775 31 C 14.330735 13.194679 10.999236 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155681 3.404453 3.747406 2.778408 2.175329 35 H 5.458419 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654531 7.955487 6.557270 5.689066 6.847419 38 H 11.415879 9.845815 8.110192 7.328414 8.435419 39 H 13.575858 12.131051 10.206437 9.435259 10.422346 40 H 12.383778 11.525596 9.208667 8.423839 8.950408 41 H 9.942328 9.061681 6.785464 5.939900 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728973 5.031892 4.286618 3.005126 22 C 4.542733 5.742093 6.165853 5.524376 4.314032 23 C 6.509097 7.736551 8.337994 7.848750 6.698767 24 C 6.612690 7.740260 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218839 8.503290 7.447992 26 C 9.070623 10.160485 10.505099 9.842203 8.768884 27 C 10.293112 11.323642 11.579128 10.873447 9.851288 28 C 10.502774 11.427552 11.516998 10.733063 9.795337 29 C 9.532315 10.384467 10.362718 9.524616 8.637410 30 C 8.201824 9.107612 9.154041 8.336016 7.386553 31 C 11.862272 12.741435 12.770130 11.966725 11.077666 32 H 4.597016 4.653197 4.852115 4.853543 4.740925 33 H 3.998331 5.085275 6.027159 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368897 8.601693 9.281310 8.861144 7.728431 38 H 9.134982 10.296065 10.773636 10.186374 9.068255 39 H 11.194567 12.254169 12.567260 11.893911 10.855600 40 H 9.929292 10.678612 10.518705 9.629451 8.837173 41 H 7.500186 8.329228 8.265393 7.391336 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265364 2.795789 29 C 6.469649 5.544524 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892986 4.636604 6.310901 6.641689 8.012566 35 H 6.067218 7.165127 9.292806 9.036991 10.083740 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199341 4.841626 2.722699 2.742882 2.165585 39 H 8.154909 6.878247 5.066317 4.656418 3.408449 40 H 6.954309 6.188696 5.904566 4.627129 3.408401 41 H 4.473331 3.765975 4.049547 2.664149 2.147983 42 H 2.697412 3.880050 6.081439 5.890120 7.081464 43 H 2.828948 3.538340 5.256503 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422087 13.663956 13.865458 12.852364 11.528231 33 H 9.589486 10.945755 11.504649 10.809025 9.434463 34 H 9.054407 10.332275 10.679863 9.820279 8.468726 35 H 11.375050 12.404988 12.283313 11.103564 9.947073 36 H 6.241208 7.311721 7.303596 6.217302 4.921494 37 H 2.892099 4.220926 5.258387 5.288552 4.298181 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245922 9.402229 9.547363 8.565566 7.282975 43 H 7.731390 8.995357 9.398645 8.628808 7.304428 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066838 4.876006 3.505432 0.000000 35 H 13.494640 5.436346 6.991742 4.274674 0.000000 36 H 8.619622 6.649200 5.427860 4.527122 5.885844 37 H 6.590165 10.691907 7.331819 7.063744 10.222183 38 H 4.581906 12.432700 9.311408 8.993230 11.677552 39 H 2.669250 14.558627 11.667745 11.168284 13.399967 40 H 2.672855 13.185770 11.440789 10.317026 11.195643 41 H 4.600288 10.766872 8.997357 7.879584 9.036741 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589300 2.240898 0.000000 39 H 8.311508 4.674706 2.460691 0.000000 40 H 6.547354 6.311443 4.962533 4.303520 0.000000 41 H 4.118539 4.774541 4.300161 4.962437 2.487304 42 H 2.700718 7.058690 8.381402 10.315782 8.934379 43 H 3.403369 6.086135 7.641375 9.793966 9.193217 41 42 43 41 H 0.000000 42 H 6.583033 0.000000 43 H 6.829251 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159576661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709914132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000009 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 0.000000013 -0.000000034 2 9 -0.000000494 -0.000000451 0.000000196 3 9 -0.000000741 0.000000159 -0.000000094 4 8 0.000000152 0.000000108 -0.000000058 5 1 0.000000227 -0.000000069 0.000000033 6 7 -0.000000219 0.000000542 -0.000000245 7 7 -0.000000530 0.000000556 -0.000000237 8 7 -0.000000241 0.000000521 -0.000000249 9 7 0.000000152 -0.000000089 0.000000028 10 7 0.000000515 -0.000000491 0.000000227 11 6 -0.000000506 0.000000579 -0.000000247 12 6 -0.000000065 0.000000522 -0.000000228 13 6 -0.000000154 0.000000478 -0.000000204 14 6 -0.000000128 0.000000134 -0.000000040 15 6 -0.000000353 0.000000038 0.000000005 16 6 -0.000000302 -0.000000170 0.000000082 17 6 -0.000000552 -0.000000327 0.000000144 18 6 -0.000000840 -0.000000305 0.000000126 19 6 -0.000000838 -0.000000103 0.000000129 20 6 -0.000000626 0.000000005 0.000000026 21 6 -0.000000091 0.000000086 -0.000000006 22 6 0.000000182 0.000000028 -0.000000043 23 6 0.000000663 -0.000000079 0.000000038 24 6 0.000000421 -0.000000087 0.000000053 25 6 0.000000450 -0.000000184 0.000000068 26 6 0.000000729 -0.000000209 0.000000098 27 6 0.000000741 -0.000000248 0.000000132 28 6 0.000000483 -0.000000339 0.000000149 29 6 0.000000200 -0.000000363 0.000000168 30 6 0.000000176 -0.000000248 0.000000136 31 6 0.000000520 -0.000000455 0.000000127 32 1 -0.000000700 0.000000595 -0.000000263 33 1 0.000000180 0.000000511 -0.000000237 34 1 -0.000000087 -0.000000170 0.000000077 35 1 -0.000001014 -0.000000419 0.000000194 36 1 -0.000000292 0.000000069 -0.000000038 37 1 0.000000897 -0.000000142 0.000000053 38 1 0.000000941 -0.000000168 0.000000056 39 1 0.000000970 -0.000000298 0.000000112 40 1 0.000000000 -0.000000398 0.000000167 41 1 -0.000000033 -0.000000249 0.000000113 42 1 -0.000000363 0.000000527 -0.000000239 43 1 0.000000022 0.000000590 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001014 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000013 Search for a local minimum. Step number 226 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.64D-11 DEPred=-1.36D-12 R= 3.40D+01 Trust test= 3.40D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.35696680D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 -0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 -0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 -0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92979 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00003 0.00003 -2.96710 D80 0.17256 0.00000 0.00000 0.00003 0.00003 0.17260 D81 0.19363 0.00000 0.00000 0.00004 0.00004 0.19367 D82 -2.94986 0.00000 0.00000 0.00004 0.00004 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.565167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190897 5.320776 7.767731 2 9 0 -0.083840 7.408602 1.301444 3 9 0 3.023846 10.139020 4.855567 4 8 0 2.705912 5.902440 5.080487 5 1 0 1.752990 5.744110 5.047656 6 7 0 4.790323 6.209157 1.518914 7 7 0 4.790076 8.214287 2.570611 8 7 0 4.681791 7.206336 3.464341 9 7 0 1.891361 7.702492 8.786325 10 7 0 -0.112506 9.178036 15.967691 11 6 0 4.855795 7.563835 1.424001 12 6 0 4.670867 6.022907 2.818365 13 6 0 4.425361 7.483146 4.851302 14 6 0 2.925399 7.294826 5.180925 15 6 0 2.069768 8.089617 4.135556 16 6 0 1.313788 7.389155 3.191945 17 6 0 0.638654 8.094497 2.203731 18 6 0 0.638893 9.495169 2.177019 19 6 0 1.427194 10.145338 3.095516 20 6 0 2.153032 9.479385 4.039606 21 6 0 2.572272 7.821419 6.510674 22 6 0 2.210264 7.097098 7.635761 23 6 0 1.754868 5.480949 9.399412 24 6 0 1.646971 6.822430 9.771882 25 6 0 1.277032 7.306405 11.109503 26 6 0 1.215274 6.443647 12.212630 27 6 0 0.857634 6.921035 13.464297 28 6 0 0.557677 8.280371 13.629494 29 6 0 0.622542 9.153151 12.534083 30 6 0 0.980656 8.665576 11.286985 31 6 0 0.188210 8.776316 14.918944 32 1 0 4.962248 8.086595 0.483653 33 1 0 4.574558 5.079706 3.334969 34 1 0 1.295443 6.306363 3.159605 35 1 0 -0.023147 10.010624 1.482519 36 1 0 2.585214 8.898028 6.640207 37 1 0 1.578053 4.605300 10.009650 38 1 0 1.460688 5.391831 12.104708 39 1 0 0.813023 6.251918 14.317349 40 1 0 0.390579 10.204665 12.668829 41 1 0 1.034823 9.330055 10.431265 42 1 0 4.729541 8.509722 5.044912 43 1 0 5.000975 6.799667 5.480933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165634 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787433 4.492058 4.578995 0.966543 0.000000 6 N 6.825977 5.024284 5.449543 4.138074 4.679069 7 N 6.491394 5.100487 3.470618 3.998482 4.632647 8 N 5.317805 5.237392 3.644849 2.866386 3.636325 9 N 2.607648 7.746692 4.761307 4.199634 4.222801 10 N 9.350052 14.772628 11.586177 11.713421 11.598236 11 C 7.237120 4.943593 4.665111 4.555450 5.105847 12 C 5.580274 5.179618 4.879063 2.998792 3.682590 13 C 4.263125 5.739333 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568791 3.624087 2.372494 2.466033 2.536469 16 C 5.097581 2.351114 3.640562 2.777575 2.518479 17 C 6.407891 1.344088 4.111137 4.165860 3.854085 18 C 7.147750 2.375444 3.643785 5.060671 4.853062 19 C 6.759381 3.604392 2.376366 4.855658 4.825743 20 C 5.585193 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861862 2.883500 2.397035 2.669616 22 C 1.781323 6.744147 4.200557 2.863966 2.956004 23 C 1.696514 8.524892 6.629816 4.442438 4.359706 24 C 2.562703 8.665312 6.088161 4.896624 4.846888 25 C 3.993159 9.902548 7.084263 6.353098 6.278001 26 C 4.687196 11.030540 8.429300 7.306324 7.219096 27 C 6.065417 12.208975 9.442358 8.645342 8.545563 28 C 6.766600 12.375474 9.301525 9.129896 9.028252 29 C 6.313869 11.389232 8.105418 8.394262 8.303376 30 C 5.003750 10.120482 6.907155 7.009425 6.932581 31 C 8.190932 13.688717 10.543688 10.554299 10.444383 32 H 8.269700 5.156692 5.204180 5.567089 6.051174 33 H 5.038783 5.591033 5.505777 2.686180 3.366894 34 H 4.796670 2.563223 4.533533 2.417098 2.022428 35 H 8.148654 2.609022 4.547319 6.104942 5.836781 36 H 3.771409 6.151800 2.217521 3.379474 3.629877 37 H 2.431807 9.298023 7.699152 5.220276 5.094004 38 H 4.398593 11.097902 8.805073 7.151991 7.071882 39 H 6.757445 13.097942 10.465306 9.435295 9.331057 40 H 7.149425 11.715822 8.245330 9.025123 8.935042 41 H 4.950277 9.396650 5.974867 6.570534 6.508303 42 H 4.901820 6.196342 2.366402 3.300646 4.063062 43 H 3.913196 6.610164 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965507 6.877470 6.029609 0.000000 10 N 15.544103 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794351 14.343649 13 C 3.586232 2.422630 1.437373 4.685475 12.125963 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217152 3.140807 2.837847 4.670262 12.080827 16 C 4.034566 3.626496 3.383942 5.632838 12.978987 17 C 4.610839 4.169322 4.327230 6.712189 13.826962 18 C 5.335293 4.362097 4.820890 6.961702 13.814768 19 C 5.412008 3.913241 4.400700 6.210334 12.999971 20 C 4.899346 3.272983 3.448522 5.075151 12.145068 21 C 5.695332 4.538402 3.756133 2.378313 9.923891 22 C 6.697833 5.793037 4.849857 1.338656 8.896439 23 C 8.476234 7.957145 6.838779 2.308627 7.765167 24 C 8.852585 7.979642 7.010178 1.343711 6.858038 25 C 10.272614 9.277846 8.369642 2.435455 5.388488 26 C 11.277923 10.434698 9.440921 3.712324 4.831186 27 C 12.596230 11.653712 10.710027 4.854141 3.507450 28 C 12.995052 11.841304 11.022350 5.056574 2.592704 29 C 12.139664 10.840691 10.125601 4.214261 3.511493 30 C 10.768601 9.523157 8.776191 2.830232 4.833904 31 C 14.398978 13.189935 12.404235 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330947 33 H 2.149482 3.233619 2.133258 6.617843 14.083698 34 H 3.862060 4.024866 3.517125 5.827888 13.201359 35 H 6.133676 5.251465 5.824783 7.895467 14.509355 36 H 6.190330 4.678732 4.164562 2.552755 9.713807 37 H 9.218657 8.870241 7.696729 3.344740 7.698451 38 H 11.127153 10.485709 9.398078 4.066485 5.633199 39 H 13.402265 12.556023 11.561404 5.818867 3.484594 40 H 12.634969 11.193354 10.589007 4.856649 3.491354 41 H 10.162371 8.782753 8.145464 2.467477 5.656102 42 H 4.210577 2.492612 2.049219 4.764983 11.966586 43 H 4.011318 3.242777 2.081802 4.627138 11.906990 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962569 3.643648 3.527632 2.561685 1.397339 17 C 4.321326 4.574713 4.660743 3.838275 2.404175 18 C 4.698868 5.359547 5.053451 4.369562 2.803364 19 C 4.605804 5.252872 4.377106 3.836530 2.391772 20 C 4.220859 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515047 3.578952 2.564513 3.640915 23 C 8.806892 7.218514 5.641421 4.738768 5.883238 24 C 8.974038 7.624604 5.689297 4.788990 5.792468 25 C 10.328736 9.050329 7.007731 6.153478 7.062421 26 C 11.441274 10.018501 8.097800 7.286557 8.287249 27 C 12.703040 11.343863 9.339610 8.545737 9.479465 28 C 12.959989 11.785371 9.625549 8.829254 9.615491 29 C 11.995010 10.981007 8.733582 7.926250 8.588411 30 C 10.654060 9.608271 7.394738 6.553239 7.256777 31 C 14.330735 13.194676 10.999234 10.223308 10.967829 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155679 3.404450 3.747405 2.778408 2.175329 35 H 5.458414 6.302392 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194422 2.681882 37 H 9.654527 7.955481 6.557264 5.689066 6.847425 38 H 11.415860 9.845794 8.110165 7.328406 8.435425 39 H 13.575845 12.131036 10.206418 9.435255 10.422354 40 H 12.383792 11.525606 9.208683 8.423845 8.950410 41 H 9.942342 9.061693 6.785485 5.939907 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575555 4.728975 5.031894 4.286619 3.005127 22 C 4.542737 5.742099 6.165858 5.524381 4.314034 23 C 6.509105 7.736561 8.338005 7.848757 6.698772 24 C 6.612697 7.740269 8.114290 7.460823 6.338335 25 C 7.918076 8.963336 9.218849 8.503298 7.447997 26 C 9.070637 10.160504 10.505117 9.842215 8.768889 27 C 10.293125 11.323661 11.579147 10.873460 9.851294 28 C 10.502781 11.427562 11.517010 10.733073 9.795343 29 C 9.532315 10.384467 10.362722 9.524623 8.637416 30 C 8.201823 9.107611 9.154043 8.336021 7.386558 31 C 11.862279 12.741445 12.770142 11.966735 11.077673 32 H 4.597013 4.653192 4.852110 4.853541 4.740925 33 H 3.998328 5.085272 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368907 8.601705 9.281322 8.861152 7.728436 38 H 9.135000 10.296090 10.773659 10.186387 9.068258 39 H 11.194584 12.254193 12.567284 11.893926 10.855606 40 H 9.929287 10.678605 10.518703 9.629455 8.837180 41 H 7.500178 8.329217 8.265386 7.391336 6.490454 42 H 4.044320 4.998007 5.092084 4.169038 2.930748 43 H 4.379761 5.607715 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020964 4.729137 3.021944 2.507407 1.401804 27 C 7.218279 5.986020 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211873 4.265363 2.795788 29 C 6.469653 5.544526 4.959172 3.756523 2.422447 30 C 5.104801 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616577 5.695428 4.225874 32 H 6.489013 7.726912 9.826874 9.942856 11.273785 33 H 4.648789 5.306276 6.699934 7.282974 8.733571 34 H 3.892987 4.636607 6.310909 6.641695 8.012572 35 H 6.067220 7.165134 9.292819 9.037003 10.083754 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931938 38 H 6.199333 4.841621 2.722702 2.742880 2.165585 39 H 8.154905 6.878244 5.066317 4.656418 3.408449 40 H 6.954316 6.188699 5.904562 4.627129 3.408401 41 H 4.473340 3.765980 4.049543 2.664149 2.147983 42 H 2.697412 3.880046 6.081432 5.890114 7.081459 43 H 2.828947 3.538335 5.256492 5.446293 6.767964 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422078 13.663949 13.865459 12.852371 11.528238 33 H 9.589473 10.945744 11.504644 10.809027 9.434466 34 H 9.054421 10.332288 10.679868 9.820276 8.468723 35 H 11.375074 12.405012 12.283328 11.103568 9.947076 36 H 6.241203 7.311719 7.303598 6.217309 4.921502 37 H 2.892101 4.220926 5.258382 5.288545 4.298174 38 H 1.085446 2.133219 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245904 9.402214 9.547361 8.565578 7.282988 43 H 7.731367 8.995338 9.398639 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926464 4.161934 0.000000 34 H 12.066843 4.876004 3.505429 0.000000 35 H 13.494655 5.436340 6.991739 4.274675 0.000000 36 H 8.619625 6.649201 5.427861 4.527121 5.885845 37 H 6.590160 10.691904 7.331812 7.063752 10.222198 38 H 4.581907 12.432683 9.311387 8.993249 11.677582 39 H 2.669250 14.558615 11.667729 11.168301 13.399997 40 H 2.672855 13.185784 11.440796 10.317018 11.195640 41 H 4.600288 10.766887 8.997367 7.879573 9.036732 42 H 10.871581 4.586750 3.835744 4.494686 6.126288 43 H 10.777101 5.160474 2.783031 4.400327 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589290 2.240909 0.000000 39 H 8.311502 4.674708 2.460692 0.000000 40 H 6.547366 6.311435 4.962533 4.303520 0.000000 41 H 4.118553 4.774533 4.300161 4.962437 2.487305 42 H 2.700720 7.058683 8.381370 10.315760 8.934402 43 H 3.403371 6.086125 7.641336 9.793938 9.193237 41 42 43 41 H 0.000000 42 H 6.583061 0.000000 43 H 6.829276 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410385 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159364734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709701950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3330 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3180 1048. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000000016 0.000000031 2 9 -0.000000480 -0.000000441 0.000000211 3 9 -0.000000708 0.000000178 -0.000000070 4 8 0.000000152 0.000000095 -0.000000063 5 1 0.000000225 -0.000000081 0.000000032 6 7 -0.000000252 0.000000563 -0.000000274 7 7 -0.000000547 0.000000534 -0.000000256 8 7 -0.000000274 0.000000515 -0.000000232 9 7 0.000000162 -0.000000041 0.000000003 10 7 0.000000515 -0.000000489 0.000000225 11 6 -0.000000465 0.000000581 -0.000000266 12 6 -0.000000018 0.000000538 -0.000000224 13 6 -0.000000185 0.000000442 -0.000000195 14 6 -0.000000055 0.000000249 -0.000000098 15 6 -0.000000359 -0.000000073 0.000000047 16 6 -0.000000301 -0.000000142 0.000000078 17 6 -0.000000543 -0.000000317 0.000000131 18 6 -0.000000822 -0.000000254 0.000000165 19 6 -0.000000888 -0.000000159 0.000000052 20 6 -0.000000665 0.000000032 0.000000009 21 6 -0.000000099 0.000000083 -0.000000088 22 6 0.000000142 0.000000009 0.000000027 23 6 0.000000657 -0.000000084 0.000000010 24 6 0.000000421 -0.000000154 0.000000095 25 6 0.000000445 -0.000000196 0.000000078 26 6 0.000000737 -0.000000223 0.000000048 27 6 0.000000740 -0.000000312 0.000000129 28 6 0.000000481 -0.000000350 0.000000160 29 6 0.000000208 -0.000000303 0.000000138 30 6 0.000000201 -0.000000276 0.000000094 31 6 0.000000498 -0.000000425 0.000000210 32 1 -0.000000702 0.000000591 -0.000000259 33 1 0.000000175 0.000000510 -0.000000222 34 1 -0.000000090 -0.000000164 0.000000078 35 1 -0.000001002 -0.000000442 0.000000223 36 1 -0.000000293 0.000000098 -0.000000037 37 1 0.000000903 -0.000000122 0.000000035 38 1 0.000000922 -0.000000153 0.000000062 39 1 0.000000958 -0.000000304 0.000000125 40 1 0.000000003 -0.000000373 0.000000176 41 1 -0.000000023 -0.000000238 0.000000110 42 1 -0.000000358 0.000000525 -0.000000240 43 1 0.000000033 0.000000589 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001002 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.18D-11 DEPred=-2.57D-12 R=-8.51D+00 Trust test=-8.51D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.13832205D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00000 0.00000 -0.83159 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 -0.00000 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D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00004 -0.00004 -2.96714 D80 0.17260 -0.00000 0.00000 -0.00004 -0.00004 0.17256 D81 0.19367 -0.00000 0.00000 -0.00004 -0.00004 0.19362 D82 -2.94982 -0.00000 0.00000 -0.00004 -0.00004 -2.94986 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.571059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190906 5.320774 7.767732 2 9 0 -0.083849 7.408579 1.301457 3 9 0 3.023835 10.139020 4.855564 4 8 0 2.705930 5.902438 5.080488 5 1 0 1.753010 5.744102 5.047657 6 7 0 4.790332 6.209170 1.518910 7 7 0 4.790070 8.214300 2.570606 8 7 0 4.681794 7.206348 3.464337 9 7 0 1.891364 7.702490 8.786325 10 7 0 -0.112505 9.178044 15.967687 11 6 0 4.855793 7.563847 1.423996 12 6 0 4.670879 6.022919 2.818362 13 6 0 4.425367 7.483157 4.851299 14 6 0 2.925407 7.294826 5.180926 15 6 0 2.069767 8.089611 4.135560 16 6 0 1.313788 7.389143 3.191952 17 6 0 0.638644 8.094480 2.203741 18 6 0 0.638872 9.495152 2.177029 19 6 0 1.427174 10.145327 3.095522 20 6 0 2.153021 9.479379 4.039608 21 6 0 2.572278 7.821418 6.510674 22 6 0 2.210271 7.097097 7.635761 23 6 0 1.754871 5.480947 9.399411 24 6 0 1.646972 6.822428 9.771882 25 6 0 1.277030 7.306404 11.109502 26 6 0 1.215224 6.443638 12.212620 27 6 0 0.857584 6.921029 13.464286 28 6 0 0.557676 8.280374 13.629491 29 6 0 0.622588 9.153162 12.534088 30 6 0 0.980701 8.665584 11.286991 31 6 0 0.188210 8.776322 14.918941 32 1 0 4.962240 8.086609 0.483648 33 1 0 4.574578 5.079718 3.334966 34 1 0 1.295449 6.306352 3.159612 35 1 0 -0.023176 10.010602 1.482533 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578060 4.605297 10.009649 38 1 0 1.460597 5.391813 12.104693 39 1 0 0.812935 6.251905 14.317332 40 1 0 0.390663 10.204683 12.668840 41 1 0 1.034905 9.330069 10.431278 42 1 0 4.729541 8.509735 5.044907 43 1 0 5.000987 6.799682 5.480928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165623 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787430 4.492054 4.578996 0.966543 0.000000 6 N 6.825983 5.024292 5.449541 4.138074 4.679067 7 N 6.491399 5.100492 3.470615 3.998482 4.632645 8 N 5.317811 5.237395 3.644847 2.866386 3.636323 9 N 2.607648 7.746683 4.761307 4.199634 4.222803 10 N 9.350053 14.772614 11.586172 11.713422 11.598239 11 C 7.237125 4.943601 4.665109 4.555451 5.105845 12 C 5.580281 5.179623 4.879061 2.998793 3.682588 13 C 4.263132 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568786 3.624087 2.372494 2.466033 2.536468 16 C 5.097573 2.351114 3.640562 2.777575 2.518475 17 C 6.407882 1.344088 4.111137 4.165860 3.854081 18 C 7.147741 2.375444 3.643785 5.060672 4.853059 19 C 6.759374 3.604393 2.376366 4.855658 4.825741 20 C 5.585189 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861859 2.883500 2.397035 2.669618 22 C 1.781323 6.744139 4.200557 2.863967 2.956005 23 C 1.696514 8.524877 6.629816 4.442439 4.359704 24 C 2.562703 8.665299 6.088161 4.896626 4.846888 25 C 3.993160 9.902534 7.084262 6.353100 6.278002 26 C 4.687197 11.030511 8.429306 7.306327 7.219090 27 C 6.065418 12.208948 9.442362 8.645344 8.545559 28 C 6.766602 12.375460 9.301521 9.129897 9.028255 29 C 6.313871 11.389232 8.105407 8.394264 8.303384 30 C 5.003752 10.120485 6.907145 7.009426 6.932590 31 C 8.190934 13.688703 10.543683 10.554301 10.444386 32 H 8.269705 5.156700 5.204177 5.567089 6.051172 33 H 5.038791 5.591037 5.505776 2.686180 3.366892 34 H 4.796663 2.563223 4.533533 2.417099 2.022424 35 H 8.148642 2.609022 4.547319 6.104942 5.836777 36 H 3.771409 6.151799 2.217522 3.379474 3.629880 37 H 2.431806 9.298007 7.699152 5.220276 5.094001 38 H 4.398594 11.097863 8.805086 7.151995 7.071871 39 H 6.757446 13.097905 10.465313 9.435297 9.331049 40 H 7.149426 11.715833 8.245313 9.025123 8.935054 41 H 4.950278 9.396667 5.974849 6.570534 6.508318 42 H 4.901827 6.196345 2.366401 3.300646 4.063061 43 H 3.913207 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029611 0.000000 10 N 15.544105 14.298455 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080821 16 C 4.034571 3.626499 3.383944 5.632831 12.978979 17 C 4.610845 4.169326 4.327233 6.712181 13.826950 18 C 5.335299 4.362102 4.820893 6.961693 13.814752 19 C 5.412012 3.913243 4.400702 6.210327 12.999957 20 C 4.899347 3.272984 3.448522 5.075147 12.145060 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849860 1.338656 8.896439 23 C 8.476239 7.957150 6.838786 2.308627 7.765170 24 C 8.852590 7.979646 7.010183 1.343711 6.858038 25 C 10.272618 9.277848 8.369646 2.435455 5.388488 26 C 11.277935 10.434712 9.440937 3.712327 4.831187 27 C 12.596240 11.653723 10.710041 4.854143 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139659 10.840680 10.125592 4.214258 3.511493 30 C 10.768596 9.523146 8.776182 2.830227 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330944 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862066 4.024869 3.517127 5.827882 13.201353 35 H 6.133683 5.251471 5.824786 7.895456 14.509335 36 H 6.190329 4.678730 4.164561 2.552755 9.713804 37 H 9.218663 8.870246 7.696735 3.344740 7.698457 38 H 11.127174 10.485735 9.398106 4.066491 5.633198 39 H 13.402281 12.556041 11.561424 5.818870 3.484595 40 H 12.634958 11.193334 10.588989 4.856644 3.491354 41 H 10.162359 8.782731 8.145444 2.467469 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242778 2.081802 4.627144 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321333 4.574717 4.660745 3.838275 2.404175 18 C 4.698874 5.359551 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377107 3.836531 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767767 5.515051 3.578955 2.564514 3.640911 23 C 8.806897 7.218521 5.641429 4.738769 5.883232 24 C 8.974042 7.624609 5.689304 4.788991 5.792463 25 C 10.328739 9.050334 7.007736 6.153478 7.062415 26 C 11.441286 10.018515 8.097819 7.286561 8.287242 27 C 12.703050 11.343876 9.339626 8.545740 9.479457 28 C 12.959990 11.785375 9.625552 8.829253 9.615485 29 C 11.995002 10.981002 8.733573 7.926246 8.588407 30 C 10.654052 9.608266 7.394727 6.553235 7.256774 31 C 14.330735 13.194679 10.999236 10.223307 10.967823 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458422 6.302397 6.125855 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654532 7.955488 6.557271 5.689066 6.847418 38 H 11.415882 9.845819 8.110197 7.328415 8.435418 39 H 13.575861 12.131054 10.206440 9.435260 10.422345 40 H 12.383776 11.525594 9.208664 8.423838 8.950407 41 H 9.942326 9.061679 6.785461 5.939899 6.499672 42 H 3.744548 3.338443 1.088057 2.179312 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542732 5.742092 6.165851 5.524375 4.314031 23 C 6.509095 7.736549 8.337991 7.848748 6.698766 24 C 6.612689 7.740258 8.114278 7.460814 6.338330 25 C 7.918068 8.963324 9.218836 8.503288 7.447991 26 C 9.070620 10.160481 10.505095 9.842200 8.768883 27 C 10.293109 11.323638 11.579124 10.873445 9.851287 28 C 10.502773 11.427549 11.516995 10.733061 9.795335 29 C 9.532315 10.384466 10.362717 9.524615 8.637409 30 C 8.201823 9.107611 9.154039 8.336015 7.386552 31 C 11.862270 12.741432 12.770127 11.966722 11.077664 32 H 4.597018 4.653200 4.852118 4.853545 4.740926 33 H 3.998331 5.085276 6.027160 5.968574 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368896 8.601691 9.281308 8.861142 7.728430 38 H 9.134978 10.296060 10.773631 10.186372 9.068254 39 H 11.194563 12.254164 12.567255 11.893908 10.855599 40 H 9.929292 10.678612 10.518704 9.629450 8.837172 41 H 7.500187 8.329229 8.265393 7.391335 6.490448 42 H 4.044322 4.998009 5.092086 4.169040 2.930749 43 H 4.379762 5.607717 6.099947 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211876 4.265364 2.795789 29 C 6.469648 5.544524 4.959175 3.756523 2.422448 30 C 5.104795 4.159744 3.782090 2.477235 1.402384 31 C 8.791733 7.742948 6.616580 5.695429 4.225874 32 H 6.489013 7.726914 9.826878 9.942859 11.273787 33 H 4.648790 5.306280 6.699942 7.282980 8.733577 34 H 3.892985 4.636603 6.310900 6.641687 8.012564 35 H 6.067217 7.165125 9.292803 9.036988 10.083737 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199343 4.841627 2.722699 2.742882 2.165585 39 H 8.154910 6.878247 5.066316 4.656418 3.408449 40 H 6.954308 6.188695 5.904567 4.627129 3.408401 41 H 4.473329 3.765974 4.049548 2.664149 2.147983 42 H 2.697413 3.880050 6.081440 5.890121 7.081465 43 H 2.828948 3.538341 5.256504 5.446303 6.767973 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422089 13.663958 13.865458 12.852363 11.528230 33 H 9.589488 10.945757 11.504650 10.809025 9.434463 34 H 9.054404 10.332272 10.679862 9.820278 8.468726 35 H 11.375045 12.404983 12.283309 11.103562 9.947072 36 H 6.241209 7.311722 7.303595 6.217301 4.921493 37 H 2.892098 4.220926 5.258387 5.288553 4.298182 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245926 9.402232 9.547363 8.565564 7.282973 43 H 7.731394 8.995361 9.398646 8.628807 7.304427 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876009 3.505433 0.000000 35 H 13.494635 5.436350 6.991743 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885843 37 H 6.590166 10.691908 7.331820 7.063742 10.222181 38 H 4.581906 12.432703 9.311412 8.993226 11.677545 39 H 2.669250 14.558629 11.667748 11.168281 13.399961 40 H 2.672855 13.185768 11.440787 10.317027 11.195642 41 H 4.600288 10.766870 8.997356 7.879585 9.036741 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777106 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589302 2.240896 0.000000 39 H 8.311509 4.674705 2.460690 0.000000 40 H 6.547353 6.311444 4.962533 4.303520 0.000000 41 H 4.118536 4.774542 4.300161 4.962437 2.487304 42 H 2.700718 7.058691 8.381408 10.315786 8.934375 43 H 3.403369 6.086137 7.641381 9.793971 9.193214 41 42 43 41 H 0.000000 42 H 6.583029 0.000000 43 H 6.829247 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410379 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159406733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709744288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000037 -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2046 1741. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 0.000000018 -0.000000050 2 9 -0.000000485 -0.000000435 0.000000214 3 9 -0.000000724 0.000000187 -0.000000078 4 8 0.000000209 0.000000142 -0.000000046 5 1 0.000000177 -0.000000073 0.000000033 6 7 -0.000000181 0.000000542 -0.000000223 7 7 -0.000000510 0.000000574 -0.000000229 8 7 -0.000000209 0.000000535 -0.000000237 9 7 0.000000132 -0.000000089 0.000000069 10 7 0.000000521 -0.000000503 0.000000205 11 6 -0.000000554 0.000000557 -0.000000235 12 6 -0.000000109 0.000000514 -0.000000256 13 6 -0.000000152 0.000000492 -0.000000232 14 6 -0.000000151 0.000000051 -0.000000046 15 6 -0.000000368 0.000000065 -0.000000039 16 6 -0.000000316 -0.000000179 0.000000071 17 6 -0.000000539 -0.000000270 0.000000158 18 6 -0.000000839 -0.000000354 0.000000134 19 6 -0.000000874 -0.000000123 0.000000095 20 6 -0.000000632 -0.000000012 0.000000014 21 6 -0.000000065 0.000000089 0.000000013 22 6 0.000000196 -0.000000005 -0.000000039 23 6 0.000000668 -0.000000088 0.000000056 24 6 0.000000427 -0.000000076 -0.000000011 25 6 0.000000456 -0.000000198 0.000000078 26 6 0.000000721 -0.000000196 0.000000126 27 6 0.000000764 -0.000000279 0.000000101 28 6 0.000000491 -0.000000356 0.000000133 29 6 0.000000194 -0.000000360 0.000000144 30 6 0.000000170 -0.000000236 0.000000132 31 6 0.000000499 -0.000000422 0.000000195 32 1 -0.000000698 0.000000596 -0.000000259 33 1 0.000000186 0.000000498 -0.000000243 34 1 -0.000000084 -0.000000169 0.000000075 35 1 -0.000000996 -0.000000417 0.000000200 36 1 -0.000000293 0.000000086 -0.000000032 37 1 0.000000897 -0.000000136 0.000000051 38 1 0.000000947 -0.000000165 0.000000057 39 1 0.000000970 -0.000000296 0.000000122 40 1 -0.000000005 -0.000000386 0.000000172 41 1 -0.000000036 -0.000000247 0.000000111 42 1 -0.000000365 0.000000545 -0.000000230 43 1 0.000000024 0.000000581 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000017 Search for a local minimum. Step number 228 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 7.73D-12 DEPred=-3.57D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.64676727D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96714 0.00000 0.00000 0.00006 0.00006 -2.96708 D80 0.17256 0.00000 0.00000 0.00006 0.00006 0.17262 D81 0.19362 0.00000 0.00000 0.00007 0.00007 0.19369 D82 -2.94986 0.00000 0.00000 0.00007 0.00007 -2.94980 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.652482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767731 2 9 0 -0.083836 7.408615 1.301437 3 9 0 3.023853 10.139019 4.855569 4 8 0 2.705902 5.902440 5.080486 5 1 0 1.752980 5.744115 5.047656 6 7 0 4.790319 6.209150 1.518915 7 7 0 4.790079 8.214280 2.570613 8 7 0 4.681788 7.206329 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112506 9.178031 15.967693 11 6 0 4.855797 7.563827 1.424003 12 6 0 4.670860 6.022900 2.818367 13 6 0 4.425358 7.483140 4.851304 14 6 0 2.925394 7.294826 5.180925 15 6 0 2.069769 8.089621 4.135555 16 6 0 1.313789 7.389162 3.191941 17 6 0 0.638660 8.094506 2.203726 18 6 0 0.638904 9.495178 2.177014 19 6 0 1.427206 10.145344 3.095513 20 6 0 2.153039 9.479388 4.039605 21 6 0 2.572269 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277032 7.306406 11.109504 26 6 0 1.215302 6.443652 12.212636 27 6 0 0.857662 6.921039 13.464303 28 6 0 0.557678 8.280369 13.629496 29 6 0 0.622516 9.153145 12.534079 30 6 0 0.980630 8.665571 11.286981 31 6 0 0.188210 8.776313 14.918946 32 1 0 4.962253 8.086588 0.483655 33 1 0 4.574546 5.079699 3.334970 34 1 0 1.295439 6.306370 3.159601 35 1 0 -0.023132 10.010637 1.482512 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460740 5.391841 12.104716 39 1 0 0.813073 6.251925 14.317359 40 1 0 0.390532 10.204654 12.668822 41 1 0 1.034777 9.330047 10.431257 42 1 0 4.729542 8.509714 5.044914 43 1 0 5.000968 6.799658 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165640 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492060 4.578995 0.966543 0.000000 6 N 6.825974 5.024280 5.449544 4.138073 4.679070 7 N 6.491392 5.100485 3.470619 3.998482 4.632648 8 N 5.317802 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761307 4.199633 4.222801 10 N 9.350051 14.772634 11.586180 11.713420 11.598234 11 C 7.237118 4.943590 4.665113 4.555450 5.105848 12 C 5.580270 5.179615 4.879064 2.998792 3.682591 13 C 4.263121 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568793 3.624087 2.372494 2.466033 2.536470 16 C 5.097585 2.351114 3.640562 2.777575 2.518481 17 C 6.407897 1.344088 4.111137 4.165860 3.854087 18 C 7.147755 2.375444 3.643785 5.060671 4.853063 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524900 6.629816 4.442438 4.359707 24 C 2.562702 8.665319 6.088161 4.896624 4.846888 25 C 3.993159 9.902555 7.084264 6.353098 6.278000 26 C 4.687196 11.030556 8.429296 7.306323 7.219099 27 C 6.065416 12.208991 9.442356 8.645341 8.545565 28 C 6.766599 12.375481 9.301527 9.129895 9.028250 29 C 6.313868 11.389230 8.105424 8.394262 8.303371 30 C 5.003749 10.120480 6.907161 7.009425 6.932576 31 C 8.190931 13.688724 10.543690 10.554299 10.444381 32 H 8.269698 5.156688 5.204181 5.567088 6.051175 33 H 5.038779 5.591030 5.505778 2.686179 3.366894 34 H 4.796675 2.563223 4.533533 2.417098 2.022431 35 H 8.148660 2.609021 4.547319 6.104942 5.836782 36 H 3.771409 6.151800 2.217521 3.379474 3.629876 37 H 2.431807 9.298032 7.699152 5.220276 5.094005 38 H 4.398593 11.097925 8.805065 7.151990 7.071888 39 H 6.757445 13.097962 10.465302 9.435294 9.331061 40 H 7.149424 11.715814 8.245339 9.025122 8.935035 41 H 4.950276 9.396639 5.974878 6.570533 6.508294 42 H 4.901816 6.196341 2.366403 3.300646 4.063062 43 H 3.913189 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794350 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337090 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080831 16 C 4.034564 3.626495 3.383941 5.632841 12.978991 17 C 4.610836 4.169320 4.327228 6.712193 13.826969 18 C 5.335290 4.362095 4.820888 6.961707 13.814776 19 C 5.412006 3.913240 4.400699 6.210338 12.999978 20 C 4.899345 3.272983 3.448522 5.075154 12.145073 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476231 7.957142 6.838776 2.308628 7.765166 24 C 8.852583 7.979640 7.010175 1.343711 6.858037 25 C 10.272612 9.277844 8.369640 2.435455 5.388488 26 C 11.277916 10.434690 9.440913 3.712323 4.831186 27 C 12.596224 11.653705 10.710020 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139667 10.840697 10.125606 4.214263 3.511493 30 C 10.768604 9.523163 8.776196 2.830234 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330948 33 H 2.149482 3.233619 2.133258 6.617841 14.083696 34 H 3.862058 4.024865 3.517123 5.827890 13.201362 35 H 6.133672 5.251462 5.824781 7.895473 14.509366 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218654 8.870239 7.696726 3.344740 7.698448 38 H 11.127141 10.485694 9.398062 4.066481 5.633199 39 H 13.402257 12.556013 11.561393 5.818865 3.484594 40 H 12.634975 11.193366 10.589017 4.856652 3.491354 41 H 10.162379 8.782765 8.145475 2.467482 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966586 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698865 5.359545 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578950 2.564513 3.640917 23 C 8.806890 7.218510 5.641417 4.738768 5.883241 24 C 8.974036 7.624601 5.689294 4.788989 5.792471 25 C 10.328734 9.050327 7.007729 6.153477 7.062424 26 C 11.441267 10.018493 8.097790 7.286554 8.287253 27 C 12.703034 11.343856 9.339602 8.545735 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995015 10.981010 8.733588 7.926253 8.588413 30 C 10.654065 9.608274 7.394744 6.553241 7.256779 31 C 14.330735 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996808 34 H 4.155677 3.404448 3.747404 2.778408 2.175329 35 H 5.458410 6.302389 6.125852 5.454145 3.887052 36 H 5.843324 5.217542 2.930566 2.194422 2.681882 37 H 9.654525 7.955477 6.557260 5.689066 6.847428 38 H 11.415847 9.845780 8.110147 7.328400 8.435430 39 H 13.575837 12.131026 10.206405 9.435252 10.422359 40 H 12.383801 11.525613 9.208695 8.423849 8.950411 41 H 9.942352 9.061701 6.785499 5.939912 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542740 5.742102 6.165862 5.524383 4.314036 23 C 6.509111 7.736568 8.338012 7.848763 6.698775 24 C 6.612702 7.740275 8.114296 7.460828 6.338338 25 C 7.918081 8.963342 9.218856 8.503304 7.448001 26 C 9.070646 10.160517 10.505130 9.842223 8.768893 27 C 10.293134 11.323673 11.579160 10.873468 9.851298 28 C 10.502785 11.427568 11.517018 10.733080 9.795347 29 C 9.532315 10.384467 10.362724 9.524626 8.637420 30 C 8.201822 9.107611 9.154044 8.336024 7.386562 31 C 11.862283 12.741451 12.770150 11.966742 11.077677 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027155 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905589 3.932128 2.699608 37 H 7.368913 8.601712 9.281330 8.861158 7.728439 38 H 9.135012 10.296107 10.773675 10.186396 9.068260 39 H 11.194595 12.254209 12.567299 11.893936 10.855610 40 H 9.929284 10.678601 10.518702 9.629458 8.837184 41 H 7.500172 8.329210 8.265381 7.391336 6.490457 42 H 4.044319 4.998006 5.092083 4.169038 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211872 4.265363 2.795788 29 C 6.469656 5.544528 4.959170 3.756523 2.422447 30 C 5.104804 4.159749 3.782085 2.477235 1.402384 31 C 8.791735 7.742948 6.616576 5.695428 4.225874 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699930 7.282970 8.733568 34 H 3.892988 4.636610 6.310914 6.641699 8.012576 35 H 6.067222 7.165138 9.292828 9.037011 10.083763 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199328 4.841617 2.722704 2.742879 2.165585 39 H 8.154902 6.878243 5.066318 4.656417 3.408449 40 H 6.954321 6.188701 5.904560 4.627130 3.408401 41 H 4.473345 3.765983 4.049541 2.664150 2.147983 42 H 2.697412 3.880044 6.081428 5.890111 7.081457 43 H 2.828946 3.538331 5.256485 5.446287 6.767960 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422072 13.663945 13.865459 12.852377 11.528243 33 H 9.589465 10.945736 11.504641 10.809029 9.434468 34 H 9.054430 10.332296 10.679871 9.820274 8.468721 35 H 11.375089 12.405028 12.283337 11.103571 9.947077 36 H 6.241200 7.311717 7.303599 6.217314 4.921507 37 H 2.892103 4.220926 5.258379 5.288541 4.298170 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245892 9.402205 9.547360 8.565586 7.282996 43 H 7.731352 8.995325 9.398636 8.628823 7.304445 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066846 4.876001 3.505427 0.000000 35 H 13.494665 5.436335 6.991737 4.274675 0.000000 36 H 8.619626 6.649202 5.427861 4.527121 5.885845 37 H 6.590157 10.691902 7.331808 7.063758 10.222207 38 H 4.581907 12.432671 9.311373 8.993263 11.677601 39 H 2.669250 14.558608 11.667719 11.168313 13.400017 40 H 2.672855 13.185793 11.440801 10.317013 11.195637 41 H 4.600288 10.766896 8.997373 7.879565 9.036726 42 H 10.871581 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589283 2.240916 0.000000 39 H 8.311499 4.674710 2.460692 0.000000 40 H 6.547373 6.311429 4.962533 4.303520 0.000000 41 H 4.118562 4.774528 4.300161 4.962437 2.487305 42 H 2.700721 7.058679 8.381349 10.315745 8.934417 43 H 3.403372 6.086118 7.641311 9.793920 9.193249 41 42 43 41 H 0.000000 42 H 6.583079 0.000000 43 H 6.829292 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159025305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709362349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000058 0.000035 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2087 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3183 972. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000000020 0.000000016 2 9 -0.000000479 -0.000000446 0.000000206 3 9 -0.000000725 0.000000151 -0.000000086 4 8 0.000000104 0.000000069 -0.000000074 5 1 0.000000265 -0.000000077 0.000000032 6 7 -0.000000281 0.000000556 -0.000000294 7 7 -0.000000561 0.000000517 -0.000000259 8 7 -0.000000296 0.000000505 -0.000000252 9 7 0.000000183 -0.000000048 -0.000000053 10 7 0.000000511 -0.000000483 0.000000235 11 6 -0.000000428 0.000000610 -0.000000269 12 6 0.000000012 0.000000544 -0.000000188 13 6 -0.000000178 0.000000434 -0.000000178 14 6 -0.000000040 0.000000301 -0.000000078 15 6 -0.000000354 -0.000000086 0.000000073 16 6 -0.000000299 -0.000000127 0.000000072 17 6 -0.000000551 -0.000000363 0.000000126 18 6 -0.000000822 -0.000000232 0.000000159 19 6 -0.000000857 -0.000000156 0.000000082 20 6 -0.000000659 0.000000053 0.000000020 21 6 -0.000000123 0.000000081 -0.000000092 22 6 0.000000132 0.000000056 0.000000027 23 6 0.000000654 -0.000000085 0.000000005 24 6 0.000000419 -0.000000138 0.000000133 25 6 0.000000441 -0.000000182 0.000000070 26 6 0.000000736 -0.000000229 0.000000061 27 6 0.000000714 -0.000000245 0.000000162 28 6 0.000000476 -0.000000341 0.000000168 29 6 0.000000208 -0.000000331 0.000000190 30 6 0.000000195 -0.000000265 0.000000113 31 6 0.000000526 -0.000000465 0.000000116 32 1 -0.000000703 0.000000590 -0.000000264 33 1 0.000000171 0.000000520 -0.000000220 34 1 -0.000000090 -0.000000165 0.000000083 35 1 -0.000001016 -0.000000441 0.000000219 36 1 -0.000000292 0.000000077 -0.000000043 37 1 0.000000898 -0.000000147 0.000000051 38 1 0.000000922 -0.000000166 0.000000056 39 1 0.000000962 -0.000000300 0.000000107 40 1 0.000000009 -0.000000394 0.000000166 41 1 -0.000000021 -0.000000241 0.000000109 42 1 -0.000000358 0.000000510 -0.000000248 43 1 0.000000031 0.000000599 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001016 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000020 Search for a local minimum. Step number 229 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.73D-11 DEPred=-8.65D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.02286625D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 -0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00000 0.00000 3.11872 D5 -2.88742 -0.00000 0.00000 0.00000 0.00000 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83160 D7 1.26134 -0.00000 0.00000 0.00000 0.00000 1.26134 D8 0.00435 -0.00000 0.00000 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0.01220 D27 -3.07836 -0.00000 0.00000 -0.00000 -0.00000 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 0.00000 0.00000 1.23557 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 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0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07609 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10917 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96708 -0.00000 0.00000 -0.00005 -0.00005 -2.96713 D80 0.17262 -0.00000 0.00000 -0.00005 -0.00005 0.17257 D81 0.19369 -0.00000 0.00000 -0.00006 -0.00006 0.19364 D82 -2.94980 -0.00000 0.00000 -0.00005 -0.00005 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.188837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190905 5.320775 7.767732 2 9 0 -0.083849 7.408586 1.301455 3 9 0 3.023839 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790330 6.209166 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112507 9.178042 15.967687 11 6 0 4.855794 7.563844 1.423997 12 6 0 4.670876 6.022916 2.818362 13 6 0 4.425366 7.483154 4.851299 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313787 7.389146 3.191951 17 6 0 0.638646 8.094484 2.203740 18 6 0 0.638877 9.495156 2.177028 19 6 0 1.427179 10.145330 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306405 11.109502 26 6 0 1.215237 6.443641 12.212623 27 6 0 0.857596 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622576 9.153159 12.534086 30 6 0 0.980689 8.665582 11.286989 31 6 0 0.188209 8.776321 14.918941 32 1 0 4.962243 8.086605 0.483649 33 1 0 4.574572 5.079714 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023170 10.010609 1.482531 36 1 0 2.585217 8.898027 6.640207 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460621 5.391818 12.104697 39 1 0 0.812957 6.251909 14.317336 40 1 0 0.390641 10.204678 12.668837 41 1 0 1.034884 9.330065 10.431274 42 1 0 4.729542 8.509731 5.044908 43 1 0 5.000984 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024292 5.449541 4.138075 4.679068 7 N 6.491398 5.100492 3.470615 3.998482 4.632646 8 N 5.317810 5.237395 3.644847 2.866386 3.636324 9 N 2.607648 7.746684 4.761307 4.199634 4.222802 10 N 9.350053 14.772615 11.586173 11.713422 11.598238 11 C 7.237124 4.943601 4.665109 4.555451 5.105847 12 C 5.580279 5.179623 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413153 1.948595 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861859 2.883500 2.397035 2.669617 22 C 1.781323 6.744140 4.200557 2.863966 2.956004 23 C 1.696514 8.524880 6.629816 4.442439 4.359704 24 C 2.562703 8.665301 6.088161 4.896625 4.846888 25 C 3.993159 9.902536 7.084263 6.353100 6.278001 26 C 4.687197 11.030518 8.429304 7.306326 7.219091 27 C 6.065418 12.208953 9.442361 8.645344 8.545560 28 C 6.766601 12.375462 9.301522 9.129897 9.028253 29 C 6.313870 11.389230 8.105410 8.394263 8.303381 30 C 5.003751 10.120482 6.907148 7.009426 6.932587 31 C 8.190933 13.688705 10.543685 10.554301 10.444385 32 H 8.269704 5.156701 5.204178 5.567090 6.051173 33 H 5.038789 5.591036 5.505775 2.686180 3.366893 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151798 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097872 8.805083 7.151994 7.071874 39 H 6.757445 13.097913 10.465312 9.435297 9.331051 40 H 7.149426 11.715828 8.245317 9.025123 8.935051 41 H 4.950278 9.396661 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063062 43 H 3.913204 6.610166 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965510 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794354 14.343651 13 C 3.586232 2.422631 1.437373 4.685478 12.125965 14 C 4.250525 3.337091 2.457520 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670258 12.080822 16 C 4.034571 3.626499 3.383944 5.632832 12.978979 17 C 4.610845 4.169327 4.327232 6.712182 13.826951 18 C 5.335299 4.362101 4.820892 6.961694 13.814754 19 C 5.412011 3.913243 4.400701 6.210328 12.999959 20 C 4.899347 3.272984 3.448522 5.075148 12.145061 21 C 5.695333 4.538403 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957149 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010182 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277933 10.434709 9.440934 3.712327 4.831186 27 C 12.596238 11.653720 10.710038 4.854142 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214259 3.511493 30 C 10.768598 9.523149 8.776185 2.830228 4.833904 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083702 34 H 3.862066 4.024869 3.517127 5.827883 13.201354 35 H 6.133683 5.251470 5.824786 7.895457 14.509338 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485728 9.398099 4.066490 5.633198 39 H 13.402277 12.556037 11.561419 5.818869 3.484594 40 H 12.634961 11.193340 10.588994 4.856646 3.491354 41 H 10.162363 8.782737 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923130 3.573795 2.535531 1.567352 0.000000 16 C 3.962574 3.643652 3.527633 2.561685 1.397339 17 C 4.321333 4.574717 4.660745 3.838275 2.404175 18 C 4.698874 5.359551 5.053453 4.369562 2.803364 19 C 4.605807 5.252874 4.377106 3.836530 2.391772 20 C 4.220861 4.447265 3.131661 2.582917 1.395562 21 C 5.581674 4.612146 2.510356 1.473170 2.442461 22 C 6.767767 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218520 5.641427 4.738769 5.883233 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007735 6.153478 7.062416 26 C 11.441283 10.018512 8.097814 7.286560 8.287243 27 C 12.703048 11.343873 9.339622 8.545739 9.479458 28 C 12.959990 11.785375 9.625552 8.829253 9.615486 29 C 11.995005 10.981004 8.733576 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658635 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155684 3.404455 3.747407 2.778408 2.175329 35 H 5.458422 6.302397 6.125854 5.454144 3.887051 36 H 5.843322 5.217542 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415877 9.845813 8.110189 7.328413 8.435420 39 H 13.575857 12.131050 10.206435 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950407 41 H 9.942330 9.061683 6.785467 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753488 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742093 6.165852 5.524376 4.314031 23 C 6.509097 7.736551 8.337994 7.848750 6.698768 24 C 6.612690 7.740260 8.114280 7.460816 6.338331 25 C 7.918069 8.963326 9.218838 8.503289 7.447992 26 C 9.070624 10.160486 10.505099 9.842203 8.768884 27 C 10.293112 11.323643 11.579129 10.873448 9.851289 28 C 10.502774 11.427551 11.516997 10.733063 9.795337 29 C 9.532314 10.384465 10.362716 9.524615 8.637410 30 C 8.201822 9.107610 9.154039 8.336015 7.386553 31 C 11.862271 12.741434 12.770129 11.966724 11.077666 32 H 4.597019 4.653200 4.852118 4.853545 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905586 3.932126 2.699607 37 H 7.368898 8.601694 9.281311 8.861145 7.728432 38 H 9.134983 10.296067 10.773637 10.186375 9.068255 39 H 11.194567 12.254170 12.567261 11.893911 10.855600 40 H 9.929289 10.678608 10.518702 9.629450 8.837173 41 H 7.500184 8.329225 8.265389 7.391334 6.490449 42 H 4.044322 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104797 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489014 7.726914 9.826877 9.942859 11.273787 33 H 4.648790 5.306279 6.699941 7.282979 8.733576 34 H 3.892985 4.636603 6.310902 6.641688 8.012565 35 H 6.067217 7.165126 9.292806 9.036990 10.083740 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697413 3.880049 6.081438 5.890119 7.081464 43 H 2.828948 3.538340 5.256501 5.446301 6.767972 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852365 11.528233 33 H 9.589485 10.945754 11.504649 10.809026 9.434464 34 H 9.054408 10.332275 10.679862 9.820276 8.468724 35 H 11.375050 12.404988 12.283311 11.103561 9.947071 36 H 6.241207 7.311721 7.303596 6.217303 4.921496 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245920 9.402228 9.547363 8.565568 7.282977 43 H 7.731387 8.995355 9.398645 8.628810 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161934 0.000000 34 H 12.066837 4.876009 3.505433 0.000000 35 H 13.494638 5.436350 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885842 37 H 6.590164 10.691908 7.331818 7.063744 10.222184 38 H 4.581906 12.432699 9.311406 8.993231 11.677553 39 H 2.669250 14.558626 11.667744 11.168285 13.399968 40 H 2.672855 13.185772 11.440790 10.317023 11.195639 41 H 4.600288 10.766875 8.997359 7.879581 9.036737 42 H 10.871582 4.586750 3.835744 4.494688 6.126290 43 H 10.777105 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700719 7.058689 8.381398 10.315780 8.934382 43 H 3.403370 6.086134 7.641370 9.793963 9.193221 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159295662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709633166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000049 -0.000029 0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1714 537. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 0.000000024 -0.000000057 2 9 -0.000000494 -0.000000441 0.000000206 3 9 -0.000000714 0.000000201 -0.000000068 4 8 0.000000228 0.000000164 -0.000000038 5 1 0.000000160 -0.000000084 0.000000033 6 7 -0.000000167 0.000000546 -0.000000226 7 7 -0.000000507 0.000000558 -0.000000222 8 7 -0.000000196 0.000000549 -0.000000233 9 7 0.000000136 -0.000000060 0.000000046 10 7 0.000000522 -0.000000504 0.000000204 11 6 -0.000000569 0.000000550 -0.000000232 12 6 -0.000000122 0.000000525 -0.000000262 13 6 -0.000000162 0.000000494 -0.000000235 14 6 -0.000000151 0.000000071 -0.000000045 15 6 -0.000000389 0.000000070 -0.000000075 16 6 -0.000000292 -0.000000178 0.000000109 17 6 -0.000000524 -0.000000233 0.000000167 18 6 -0.000000830 -0.000000334 0.000000150 19 6 -0.000000896 -0.000000166 0.000000069 20 6 -0.000000654 -0.000000040 -0.000000005 21 6 -0.000000053 0.000000083 0.000000000 22 6 0.000000199 -0.000000016 -0.000000038 23 6 0.000000671 -0.000000129 0.000000056 24 6 0.000000424 -0.000000075 -0.000000013 25 6 0.000000452 -0.000000194 0.000000097 26 6 0.000000718 -0.000000211 0.000000143 27 6 0.000000763 -0.000000266 0.000000102 28 6 0.000000481 -0.000000342 0.000000170 29 6 0.000000191 -0.000000367 0.000000161 30 6 0.000000170 -0.000000216 0.000000122 31 6 0.000000507 -0.000000432 0.000000166 32 1 -0.000000697 0.000000593 -0.000000256 33 1 0.000000189 0.000000493 -0.000000245 34 1 -0.000000086 -0.000000162 0.000000069 35 1 -0.000000984 -0.000000427 0.000000208 36 1 -0.000000292 0.000000078 -0.000000028 37 1 0.000000897 -0.000000138 0.000000056 38 1 0.000000949 -0.000000167 0.000000053 39 1 0.000000970 -0.000000301 0.000000119 40 1 -0.000000005 -0.000000382 0.000000168 41 1 -0.000000035 -0.000000247 0.000000104 42 1 -0.000000368 0.000000538 -0.000000228 43 1 0.000000027 0.000000578 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000018 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.27D-11 DEPred=-6.19D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.59327752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 -0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11872 D5 -2.88742 0.00000 0.00000 -0.00001 -0.00001 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00001 -0.00001 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00001 0.00001 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92977 D48 1.21986 0.00000 0.00000 0.00001 0.00001 1.21987 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00001 0.00001 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00001 0.00001 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00006 0.00006 -2.96707 D80 0.17257 0.00000 0.00000 0.00006 0.00006 0.17263 D81 0.19364 0.00000 0.00000 0.00006 0.00006 0.19370 D82 -2.94985 0.00000 0.00000 0.00006 0.00006 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00001 0.00001 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.940235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190891 5.320777 7.767731 2 9 0 -0.083835 7.408619 1.301436 3 9 0 3.023856 10.139019 4.855569 4 8 0 2.705899 5.902440 5.080485 5 1 0 1.752977 5.744116 5.047656 6 7 0 4.790317 6.209148 1.518915 7 7 0 4.790080 8.214277 2.570614 8 7 0 4.681788 7.206326 3.464344 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112508 9.178030 15.967693 11 6 0 4.855797 7.563825 1.424003 12 6 0 4.670858 6.022898 2.818367 13 6 0 4.425357 7.483137 4.851304 14 6 0 2.925393 7.294825 5.180925 15 6 0 2.069769 8.089622 4.135554 16 6 0 1.313788 7.389164 3.191941 17 6 0 0.638661 8.094510 2.203726 18 6 0 0.638907 9.495182 2.177013 19 6 0 1.427210 10.145346 3.095513 20 6 0 2.153041 9.479389 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480950 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109505 26 6 0 1.215311 6.443654 12.212638 27 6 0 0.857671 6.921041 13.464305 28 6 0 0.557678 8.280368 13.629496 29 6 0 0.622506 9.153143 12.534078 30 6 0 0.980621 8.665569 11.286979 31 6 0 0.188209 8.776312 14.918946 32 1 0 4.962255 8.086586 0.483656 33 1 0 4.574542 5.079697 3.334970 34 1 0 1.295437 6.306373 3.159601 35 1 0 -0.023127 10.010641 1.482511 36 1 0 2.585213 8.898028 6.640207 37 1 0 1.578049 4.605302 10.009651 38 1 0 1.460757 5.391844 12.104719 39 1 0 0.813089 6.251927 14.317363 40 1 0 0.390515 10.204651 12.668819 41 1 0 1.034761 9.330045 10.431255 42 1 0 4.729543 8.509711 5.044915 43 1 0 5.000966 6.799655 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165642 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578996 0.966543 0.000000 6 N 6.825973 5.024280 5.449544 4.138073 4.679071 7 N 6.491391 5.100485 3.470619 3.998482 4.632649 8 N 5.317801 5.237390 3.644850 2.866386 3.636327 9 N 2.607649 7.746698 4.761308 4.199633 4.222800 10 N 9.350050 14.772635 11.586181 11.713420 11.598233 11 C 7.237117 4.943590 4.665112 4.555450 5.105849 12 C 5.580270 5.179614 4.879063 2.998792 3.682591 13 C 4.263119 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097587 2.351114 3.640562 2.777575 2.518481 17 C 6.407899 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759386 3.604392 2.376366 4.855658 4.825744 20 C 5.585196 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397034 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524902 6.629816 4.442438 4.359707 24 C 2.562702 8.665320 6.088161 4.896624 4.846888 25 C 3.993159 9.902556 7.084264 6.353098 6.278000 26 C 4.687196 11.030561 8.429295 7.306323 7.219100 27 C 6.065416 12.208994 9.442355 8.645341 8.545566 28 C 6.766599 12.375482 9.301527 9.129895 9.028250 29 C 6.313868 11.389228 8.105426 8.394262 8.303369 30 C 5.003749 10.120478 6.907163 7.009425 6.932574 31 C 8.190931 13.688725 10.543691 10.554298 10.444380 32 H 8.269698 5.156688 5.204181 5.567089 6.051176 33 H 5.038778 5.591030 5.505778 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148662 2.609021 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629875 37 H 2.431807 9.298035 7.699152 5.220277 5.094006 38 H 4.398593 11.097931 8.805063 7.151989 7.071890 39 H 6.757445 13.097968 10.465300 9.435294 9.331062 40 H 7.149423 11.715810 8.245342 9.025122 8.935032 41 H 4.950275 9.396634 5.974881 6.570533 6.508291 42 H 4.901814 6.196341 2.366403 3.300646 4.063062 43 H 3.913187 6.610163 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250523 3.337091 2.457520 3.772842 11.363524 15 C 4.217151 3.140807 2.837847 4.670264 12.080831 16 C 4.034564 3.626495 3.383941 5.632842 12.978991 17 C 4.610836 4.169321 4.327228 6.712194 13.826969 18 C 5.335290 4.362095 4.820888 6.961707 13.814777 19 C 5.412006 3.913240 4.400699 6.210339 12.999979 20 C 4.899345 3.272983 3.448522 5.075154 12.145074 21 C 5.695332 4.538403 3.756133 2.378313 9.923892 22 C 6.697831 5.793036 4.849855 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308628 7.765165 24 C 8.852582 7.979640 7.010174 1.343711 6.858037 25 C 10.272611 9.277844 8.369639 2.435455 5.388487 26 C 11.277915 10.434688 9.440910 3.712322 4.831186 27 C 12.596223 11.653704 10.710018 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056575 2.592703 29 C 12.139669 10.840699 10.125608 4.214264 3.511493 30 C 10.768606 9.523165 8.776198 2.830235 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617841 14.083695 34 H 3.862058 4.024865 3.517123 5.827891 13.201362 35 H 6.133671 5.251462 5.824780 7.895474 14.509367 36 H 6.190330 4.678733 4.164564 2.552755 9.713809 37 H 9.218654 8.870238 7.696725 3.344740 7.698447 38 H 11.127138 10.485690 9.398057 4.066480 5.633199 39 H 13.402255 12.556010 11.561390 5.818864 3.484594 40 H 12.634978 11.193369 10.589020 4.856653 3.491354 41 H 10.162381 8.782769 8.145479 2.467483 5.656102 42 H 4.210577 2.492612 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573792 2.535531 1.567352 0.000000 16 C 3.962567 3.643646 3.527631 2.561685 1.397339 17 C 4.321323 4.574710 4.660742 3.838275 2.404175 18 C 4.698864 5.359544 5.053450 4.369562 2.803364 19 C 4.605802 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131661 2.582917 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578949 2.564513 3.640917 23 C 8.806889 7.218510 5.641416 4.738768 5.883242 24 C 8.974036 7.624600 5.689293 4.788989 5.792472 25 C 10.328734 9.050326 7.007728 6.153477 7.062424 26 C 11.441265 10.018491 8.097787 7.286554 8.287254 27 C 12.703033 11.343855 9.339600 8.545734 9.479470 28 C 12.959989 11.785369 9.625548 8.829254 9.615494 29 C 11.995017 10.981012 8.733591 7.926253 8.588413 30 C 10.654066 9.608275 7.394746 6.553242 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967833 32 H 1.081141 3.129632 4.441707 5.180736 4.658631 33 H 3.146711 1.079714 2.845708 3.321752 3.996807 34 H 4.155677 3.404448 3.747404 2.778407 2.175329 35 H 5.458410 6.302389 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654524 7.955477 6.557259 5.689066 6.847429 38 H 11.415844 9.845777 8.110142 7.328399 8.435431 39 H 13.575834 12.131024 10.206401 9.435251 10.422360 40 H 12.383804 11.525615 9.208699 8.423850 8.950411 41 H 9.942355 9.061704 6.785503 5.939913 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031896 4.286620 3.005128 22 C 4.542741 5.742103 6.165863 5.524384 4.314036 23 C 6.509112 7.736570 8.338014 7.848764 6.698776 24 C 6.612703 7.740276 8.114298 7.460829 6.338339 25 C 7.918082 8.963343 9.218858 8.503305 7.448001 26 C 9.070649 10.160520 10.505133 9.842225 8.768893 27 C 10.293136 11.323676 11.579163 10.873471 9.851299 28 C 10.502786 11.427569 11.517019 10.733081 9.795348 29 C 9.532314 10.384466 10.362724 9.524627 8.637421 30 C 8.201821 9.107609 9.154043 8.336024 7.386562 31 C 11.862283 12.741452 12.770151 11.966743 11.077678 32 H 4.597011 4.653189 4.852107 4.853539 4.740924 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905588 3.932128 2.699608 37 H 7.368914 8.601715 9.281332 8.861159 7.728440 38 H 9.135016 10.296112 10.773679 10.186398 9.068261 39 H 11.194598 12.254213 12.567304 11.893938 10.855611 40 H 9.929281 10.678598 10.518699 9.629457 8.837185 41 H 7.500169 8.329206 8.265378 7.391335 6.490457 42 H 4.044319 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507407 1.401804 27 C 7.218276 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265363 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104805 4.159749 3.782084 2.477236 1.402384 31 C 8.791735 7.742948 6.616575 5.695428 4.225873 32 H 6.489013 7.726911 9.826872 9.942855 11.273784 33 H 4.648789 5.306274 6.699929 7.282970 8.733567 34 H 3.892987 4.636610 6.310915 6.641699 8.012576 35 H 6.067222 7.165139 9.292830 9.037012 10.083764 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954323 6.188702 5.904559 4.627130 3.408401 41 H 4.473347 3.765984 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081427 5.890110 7.081456 43 H 2.828946 3.538331 5.256483 5.446286 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422070 13.663944 13.865460 12.852378 11.528245 33 H 9.589463 10.945735 11.504641 10.809030 9.434469 34 H 9.054433 10.332298 10.679872 9.820273 8.468719 35 H 11.375093 12.405032 12.283339 11.103570 9.947076 36 H 6.241199 7.311716 7.303599 6.217315 4.921508 37 H 2.892104 4.220926 5.258379 5.288539 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245888 9.402202 9.547361 8.565589 7.282999 43 H 7.731347 8.995322 9.398636 8.628825 7.304448 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066846 4.876002 3.505427 0.000000 35 H 13.494666 5.436335 6.991736 4.274675 0.000000 36 H 8.619627 6.649202 5.427861 4.527121 5.885845 37 H 6.590156 10.691902 7.331807 7.063760 10.222210 38 H 4.581907 12.432668 9.311370 8.993267 11.677607 39 H 2.669250 14.558606 11.667717 11.168316 13.400022 40 H 2.672855 13.185796 11.440803 10.317010 11.195634 41 H 4.600288 10.766899 8.997375 7.879562 9.036722 42 H 10.871582 4.586750 3.835745 4.494685 6.126286 43 H 10.777098 5.160474 2.783031 4.400326 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240919 0.000000 39 H 8.311497 4.674710 2.460693 0.000000 40 H 6.547375 6.311428 4.962533 4.303520 0.000000 41 H 4.118565 4.774526 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381342 10.315740 8.934422 43 H 3.403373 6.086116 7.641304 9.793915 9.193254 41 42 43 41 H 0.000000 42 H 6.583085 0.000000 43 H 6.829298 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410388 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158910407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709247416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000056 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2334 1817. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000000022 0.000000040 2 9 -0.000000473 -0.000000442 0.000000214 3 9 -0.000000672 0.000000194 -0.000000039 4 8 0.000000120 0.000000084 -0.000000074 5 1 0.000000239 -0.000000089 0.000000031 6 7 -0.000000276 0.000000573 -0.000000294 7 7 -0.000000565 0.000000508 -0.000000257 8 7 -0.000000294 0.000000522 -0.000000255 9 7 0.000000185 -0.000000010 -0.000000056 10 7 0.000000518 -0.000000488 0.000000219 11 6 -0.000000431 0.000000597 -0.000000268 12 6 0.000000011 0.000000543 -0.000000191 13 6 -0.000000198 0.000000433 -0.000000187 14 6 -0.000000013 0.000000335 -0.000000113 15 6 -0.000000353 -0.000000160 0.000000081 16 6 -0.000000300 -0.000000129 0.000000068 17 6 -0.000000537 -0.000000330 0.000000136 18 6 -0.000000818 -0.000000226 0.000000170 19 6 -0.000000902 -0.000000173 0.000000027 20 6 -0.000000700 0.000000038 -0.000000008 21 6 -0.000000112 0.000000075 -0.000000127 22 6 0.000000117 0.000000025 0.000000075 23 6 0.000000657 -0.000000107 -0.000000004 24 6 0.000000423 -0.000000168 0.000000110 25 6 0.000000438 -0.000000199 0.000000095 26 6 0.000000732 -0.000000238 0.000000052 27 6 0.000000714 -0.000000276 0.000000143 28 6 0.000000478 -0.000000356 0.000000175 29 6 0.000000216 -0.000000306 0.000000183 30 6 0.000000210 -0.000000265 0.000000083 31 6 0.000000506 -0.000000440 0.000000178 32 1 -0.000000704 0.000000590 -0.000000260 33 1 0.000000173 0.000000511 -0.000000217 34 1 -0.000000092 -0.000000156 0.000000084 35 1 -0.000001004 -0.000000453 0.000000235 36 1 -0.000000295 0.000000098 -0.000000036 37 1 0.000000901 -0.000000128 0.000000042 38 1 0.000000914 -0.000000158 0.000000055 39 1 0.000000954 -0.000000303 0.000000113 40 1 0.000000011 -0.000000375 0.000000171 41 1 -0.000000015 -0.000000234 0.000000104 42 1 -0.000000356 0.000000513 -0.000000246 43 1 0.000000036 0.000000592 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001004 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000027 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 5.00D-12 DEPred=-7.94D-12 R=-6.30D-01 Trust test=-6.30D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.74207530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37106 0.62894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 -0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 -0.00000 0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 -0.00000 0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 -0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 0.00000 2.49424 R11 2.54791 -0.00000 -0.00000 0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 0.00000 2.71624 R13 2.52969 -0.00000 -0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 -0.00000 0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 -0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 R25 2.62521 -0.00000 -0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 0.00000 2.64737 R28 2.59642 -0.00000 -0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 -0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 -0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 -0.00000 0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 -0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 -0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 0.00000 1.95793 A9 2.01306 -0.00000 -0.00000 0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 0.00000 2.21829 A14 2.13914 -0.00000 -0.00000 0.00000 -0.00000 2.13914 A15 1.93379 0.00000 -0.00000 0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 -0.00000 0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 0.00000 1.88775 A20 1.91795 -0.00000 -0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 -0.00000 -0.00000 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0.00000 2.10388 A60 2.07340 0.00000 -0.00000 0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 0.00000 -0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 0.00000 2.10528 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D2 3.08250 0.00000 0.00000 0.00000 0.00000 3.08250 D3 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D4 3.11872 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0.00000 3.13335 D77 -3.10917 -0.00000 -0.00000 -0.00000 -0.00000 -3.10917 D78 0.01410 -0.00000 -0.00000 0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 -0.00004 0.00000 -0.00004 -2.96711 D80 0.17263 -0.00000 -0.00004 0.00000 -0.00004 0.17259 D81 0.19370 -0.00000 -0.00004 0.00000 -0.00004 0.19366 D82 -2.94979 -0.00000 -0.00004 0.00000 -0.00004 -2.94983 D83 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 -0.00000 0.00000 -0.00000 0.02087 D85 0.00734 0.00000 -0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 -0.00000 0.00000 -0.00000 -3.11882 D87 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 -0.00000 0.00000 -0.00000 -3.13875 D93 3.12388 0.00000 0.00000 -0.00000 0.00000 3.12389 D94 -0.01233 0.00000 0.00000 -0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.375601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190900 5.320775 7.767731 2 9 0 -0.083844 7.408598 1.301448 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705916 5.902439 5.080487 5 1 0 1.752995 5.744109 5.047657 6 7 0 4.790325 6.209160 1.518912 7 7 0 4.790075 8.214290 2.570609 8 7 0 4.681791 7.206338 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112507 9.178038 15.967689 11 6 0 4.855795 7.563837 1.423999 12 6 0 4.670869 6.022909 2.818364 13 6 0 4.425363 7.483148 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389153 3.191947 17 6 0 0.638652 8.094494 2.203735 18 6 0 0.638888 9.495166 2.177022 19 6 0 1.427191 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215264 6.443646 12.212628 27 6 0 0.857624 6.921035 13.464295 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622550 9.153153 12.534083 30 6 0 0.980664 8.665577 11.286985 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962247 8.086598 0.483651 33 1 0 4.574561 5.079708 3.334967 34 1 0 1.295443 6.306361 3.159607 35 1 0 -0.023154 10.010621 1.482524 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605299 10.009650 38 1 0 1.460671 5.391827 12.104705 39 1 0 0.813006 6.251916 14.317346 40 1 0 0.390594 10.204668 12.668830 41 1 0 1.034839 9.330058 10.431267 42 1 0 4.729542 8.509724 5.044911 43 1 0 5.000978 6.799669 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825979 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317807 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772622 11.586176 11.713421 11.598236 11 C 7.237122 4.943597 4.665110 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335856 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407889 1.344088 4.111137 4.165860 3.854084 18 C 7.147748 2.375444 3.643785 5.060671 4.853062 19 C 6.759379 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669617 22 C 1.781323 6.744144 4.200557 2.863966 2.956004 23 C 1.696514 8.524888 6.629816 4.442438 4.359705 24 C 2.562703 8.665308 6.088161 4.896625 4.846888 25 C 3.993159 9.902543 7.084263 6.353099 6.278001 26 C 4.687197 11.030533 8.429301 7.306325 7.219094 27 C 6.065417 12.208968 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028252 29 C 6.313870 11.389229 8.105416 8.394263 8.303377 30 C 5.003751 10.120480 6.907154 7.009426 6.932582 31 C 8.190932 13.688712 10.543687 10.554300 10.444383 32 H 8.269702 5.156695 5.204179 5.567089 6.051174 33 H 5.038785 5.591034 5.505776 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022427 35 H 8.148651 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431806 9.298019 7.699152 5.220277 5.094003 38 H 4.398593 11.097894 8.805076 7.151993 7.071880 39 H 6.757445 13.097933 10.465307 9.435296 9.331055 40 H 7.149425 11.715821 8.245326 9.025123 8.935044 41 H 4.950277 9.396651 5.974864 6.570534 6.508305 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837848 4.670260 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712186 13.826958 18 C 5.335295 4.362099 4.820891 6.961699 13.814762 19 C 5.412009 3.913242 4.400700 6.210332 12.999966 20 C 4.899346 3.272983 3.448522 5.075150 12.145066 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476236 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277926 10.434701 9.440925 3.712325 4.831186 27 C 12.596232 11.653714 10.710030 4.854141 3.507450 28 C 12.995054 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840689 10.125600 4.214260 3.511493 30 C 10.768601 9.523155 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862063 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895463 14.509348 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870243 7.696731 3.344740 7.698453 38 H 11.127158 10.485714 9.398084 4.066486 5.633199 39 H 13.402269 12.556027 11.561409 5.818867 3.484594 40 H 12.634967 11.193351 10.589004 4.856649 3.491354 41 H 10.162369 8.782749 8.145460 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515049 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641423 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441277 10.018505 8.097805 7.286558 8.287247 27 C 12.703042 11.343867 9.339614 8.545737 9.479463 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995009 10.981007 8.733581 7.926249 8.588410 30 C 10.654059 9.608270 7.394736 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654529 7.955483 6.557266 5.689066 6.847423 38 H 11.415865 9.845800 8.110172 7.328408 8.435424 39 H 13.575849 12.131041 10.206423 9.435256 10.422351 40 H 12.383789 11.525604 9.208680 8.423844 8.950408 41 H 9.942339 9.061691 6.785481 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736558 8.338001 7.848755 6.698771 24 C 6.612695 7.740266 8.114286 7.460821 6.338334 25 C 7.918074 8.963332 9.218845 8.503295 7.447996 26 C 9.070633 10.160499 10.505112 9.842211 8.768888 27 C 10.293121 11.323655 11.579141 10.873456 9.851292 28 C 10.502778 11.427557 11.517005 10.733069 9.795341 29 C 9.532314 10.384465 10.362719 9.524619 8.637414 30 C 8.201821 9.107610 9.154040 8.336019 7.386556 31 C 11.862276 12.741440 12.770137 11.966731 11.077670 32 H 4.597016 4.653195 4.852113 4.853542 4.740925 33 H 3.998329 5.085273 6.027157 5.968573 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368904 8.601701 9.281319 8.861150 7.728435 38 H 9.134995 10.296083 10.773653 10.186383 9.068257 39 H 11.194579 12.254186 12.567277 11.893921 10.855604 40 H 9.929286 10.678604 10.518701 9.629452 8.837178 41 H 7.500178 8.329218 8.265385 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795789 29 C 6.469652 5.544526 4.959173 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477235 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699937 7.282976 8.733573 34 H 3.892986 4.636606 6.310907 6.641692 8.012569 35 H 6.067219 7.165131 9.292815 9.036998 10.083749 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188698 5.904563 4.627129 3.408401 41 H 4.473337 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081434 5.890116 7.081461 43 H 2.828947 3.538336 5.256495 5.446296 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422080 13.663952 13.865459 12.852370 11.528237 33 H 9.589477 10.945747 11.504646 10.809028 9.434466 34 H 9.054417 10.332284 10.679866 9.820275 8.468722 35 H 11.375066 12.405004 12.283321 11.103564 9.947073 36 H 6.241204 7.311719 7.303597 6.217308 4.921500 37 H 2.892101 4.220927 5.258383 5.288547 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245909 9.402218 9.547362 8.565576 7.282985 43 H 7.731373 8.995343 9.398642 8.628816 7.304437 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494648 5.436344 6.991740 4.274675 0.000000 36 H 8.619624 6.649201 5.427861 4.527121 5.885844 37 H 6.590161 10.691906 7.331814 7.063750 10.222194 38 H 4.581907 12.432688 9.311393 8.993244 11.677573 39 H 2.669250 14.558619 11.667734 11.168296 13.399988 40 H 2.672855 13.185781 11.440795 10.317018 11.195637 41 H 4.600288 10.766884 8.997365 7.879574 9.036731 42 H 10.871582 4.586750 3.835744 4.494687 6.126289 43 H 10.777103 5.160474 2.783031 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240906 0.000000 39 H 8.311503 4.674708 2.460691 0.000000 40 H 6.547363 6.311437 4.962533 4.303520 0.000000 41 H 4.118549 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381378 10.315765 8.934397 43 H 3.403371 6.086128 7.641346 9.793945 9.193233 41 42 43 41 H 0.000000 42 H 6.583055 0.000000 43 H 6.829271 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159235449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709572762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1196 800. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 0.000000012 -0.000000013 2 9 -0.000000493 -0.000000452 0.000000197 3 9 -0.000000741 0.000000162 -0.000000093 4 8 0.000000160 0.000000101 -0.000000058 5 1 0.000000226 -0.000000064 0.000000033 6 7 -0.000000218 0.000000545 -0.000000241 7 7 -0.000000528 0.000000569 -0.000000239 8 7 -0.000000242 0.000000516 -0.000000240 9 7 0.000000142 -0.000000106 0.000000064 10 7 0.000000513 -0.000000490 0.000000229 11 6 -0.000000507 0.000000569 -0.000000253 12 6 -0.000000065 0.000000517 -0.000000239 13 6 -0.000000153 0.000000475 -0.000000205 14 6 -0.000000129 0.000000117 -0.000000042 15 6 -0.000000343 0.000000033 0.000000020 16 6 -0.000000311 -0.000000178 0.000000069 17 6 -0.000000559 -0.000000331 0.000000136 18 6 -0.000000850 -0.000000326 0.000000117 19 6 -0.000000835 -0.000000063 0.000000131 20 6 -0.000000616 0.000000008 0.000000033 21 6 -0.000000090 0.000000087 -0.000000009 22 6 0.000000181 0.000000011 -0.000000039 23 6 0.000000661 -0.000000050 0.000000037 24 6 0.000000422 -0.000000101 0.000000049 25 6 0.000000454 -0.000000191 0.000000058 26 6 0.000000735 -0.000000202 0.000000072 27 6 0.000000753 -0.000000289 0.000000118 28 6 0.000000487 -0.000000344 0.000000133 29 6 0.000000203 -0.000000343 0.000000131 30 6 0.000000180 -0.000000268 0.000000128 31 6 0.000000505 -0.000000433 0.000000181 32 1 -0.000000700 0.000000596 -0.000000263 33 1 0.000000180 0.000000512 -0.000000236 34 1 -0.000000087 -0.000000176 0.000000077 35 1 -0.000001016 -0.000000415 0.000000190 36 1 -0.000000293 0.000000081 -0.000000038 37 1 0.000000902 -0.000000122 0.000000039 38 1 0.000000938 -0.000000155 0.000000061 39 1 0.000000969 -0.000000299 0.000000123 40 1 -0.000000003 -0.000000389 0.000000172 41 1 -0.000000034 -0.000000249 0.000000119 42 1 -0.000000362 0.000000537 -0.000000238 43 1 0.000000023 0.000000590 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001016 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000014 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -4.14D-11 DEPred=-1.38D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.63514376D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 -0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 -0.00000 -0.00000 2.96187 R22 2.78389 -0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 -0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 -0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R45 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 -0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 -0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A34 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 -0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 -0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 -0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 -0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A64 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88743 D6 -0.83160 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00288 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 0.00000 0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 0.00000 0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 -0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 -0.00000 -0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 -0.00000 -0.00000 -2.99603 D34 1.20104 -0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00001 0.00001 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00616 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92977 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21987 D49 2.26745 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86609 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10056 0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96711 0.00000 0.00000 0.00003 0.00003 -2.96707 D80 0.17259 0.00000 0.00000 0.00003 0.00003 0.17263 D81 0.19366 0.00000 0.00000 0.00004 0.00004 0.19370 D82 -2.94983 0.00000 0.00000 0.00004 0.00004 -2.94979 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02088 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.812115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190892 5.320777 7.767731 2 9 0 -0.083836 7.408618 1.301437 3 9 0 3.023856 10.139019 4.855569 4 8 0 2.705900 5.902440 5.080485 5 1 0 1.752978 5.744116 5.047656 6 7 0 4.790318 6.209148 1.518915 7 7 0 4.790080 8.214278 2.570613 8 7 0 4.681788 7.206327 3.464343 9 7 0 1.891359 7.702494 8.786325 10 7 0 -0.112508 9.178030 15.967693 11 6 0 4.855798 7.563825 1.424003 12 6 0 4.670858 6.022898 2.818367 13 6 0 4.425357 7.483138 4.851304 14 6 0 2.925394 7.294825 5.180925 15 6 0 2.069769 8.089622 4.135555 16 6 0 1.313788 7.389164 3.191941 17 6 0 0.638660 8.094509 2.203726 18 6 0 0.638906 9.495181 2.177014 19 6 0 1.427209 10.145346 3.095513 20 6 0 2.153041 9.479389 4.039605 21 6 0 2.572268 7.821419 6.510673 22 6 0 2.210260 7.097099 7.635760 23 6 0 1.754866 5.480951 9.399413 24 6 0 1.646971 6.822432 9.771883 25 6 0 1.277033 7.306406 11.109504 26 6 0 1.215309 6.443653 12.212637 27 6 0 0.857668 6.921040 13.464304 28 6 0 0.557677 8.280369 13.629496 29 6 0 0.622509 9.153144 12.534078 30 6 0 0.980623 8.665570 11.286980 31 6 0 0.188209 8.776312 14.918946 32 1 0 4.962256 8.086586 0.483656 33 1 0 4.574542 5.079698 3.334970 34 1 0 1.295437 6.306372 3.159601 35 1 0 -0.023129 10.010640 1.482512 36 1 0 2.585212 8.898028 6.640207 37 1 0 1.578050 4.605302 10.009651 38 1 0 1.460752 5.391843 12.104718 39 1 0 0.813084 6.251927 14.317362 40 1 0 0.390520 10.204652 12.668820 41 1 0 1.034766 9.330046 10.431255 42 1 0 4.729543 8.509712 5.044915 43 1 0 5.000967 6.799656 5.480936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165642 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787434 4.492061 4.578995 0.966543 0.000000 6 N 6.825974 5.024281 5.449544 4.138073 4.679071 7 N 6.491391 5.100486 3.470619 3.998482 4.632649 8 N 5.317801 5.237390 3.644850 2.866386 3.636326 9 N 2.607649 7.746697 4.761308 4.199633 4.222800 10 N 9.350050 14.772634 11.586181 11.713420 11.598233 11 C 7.237118 4.943591 4.665113 4.555450 5.105849 12 C 5.580270 5.179615 4.879063 2.998792 3.682591 13 C 4.263119 5.739332 3.002987 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568794 3.624087 2.372494 2.466033 2.536471 16 C 5.097586 2.351114 3.640562 2.777575 2.518481 17 C 6.407898 1.344088 4.111137 4.165860 3.854087 18 C 7.147757 2.375444 3.643785 5.060671 4.853064 19 C 6.759385 3.604392 2.376366 4.855658 4.825744 20 C 5.585195 4.097472 1.363535 3.766118 3.889535 21 C 2.824687 5.861863 2.883500 2.397035 2.669615 22 C 1.781323 6.744151 4.200557 2.863965 2.956003 23 C 1.696514 8.524901 6.629815 4.442438 4.359707 24 C 2.562702 8.665320 6.088161 4.896624 4.846888 25 C 3.993159 9.902555 7.084264 6.353098 6.278000 26 C 4.687196 11.030559 8.429296 7.306323 7.219099 27 C 6.065416 12.208993 9.442355 8.645341 8.545566 28 C 6.766599 12.375481 9.301527 9.129895 9.028250 29 C 6.313868 11.389228 8.105425 8.394262 8.303369 30 C 5.003749 10.120478 6.907163 7.009425 6.932574 31 C 8.190931 13.688724 10.543691 10.554298 10.444380 32 H 8.269698 5.156690 5.204181 5.567089 6.051176 33 H 5.038778 5.591030 5.505777 2.686179 3.366894 34 H 4.796676 2.563223 4.533533 2.417098 2.022431 35 H 8.148661 2.609022 4.547319 6.104942 5.836783 36 H 3.771409 6.151799 2.217521 3.379474 3.629875 37 H 2.431807 9.298034 7.699152 5.220277 5.094005 38 H 4.398593 11.097929 8.805063 7.151989 7.071889 39 H 6.757445 13.097966 10.465301 9.435294 9.331062 40 H 7.149423 11.715811 8.245342 9.025122 8.935033 41 H 4.950276 9.396635 5.974880 6.570533 6.508292 42 H 4.901815 6.196342 2.366403 3.300646 4.063062 43 H 3.913187 6.610164 3.930827 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965506 6.877469 6.029608 0.000000 10 N 15.544103 14.298459 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937941 15.453434 12 C 1.318156 2.208561 1.348298 6.794349 14.343648 13 C 3.586232 2.422630 1.437373 4.685473 12.125963 14 C 4.250524 3.337091 2.457520 3.772842 11.363524 15 C 4.217152 3.140808 2.837847 4.670264 12.080831 16 C 4.034565 3.626495 3.383941 5.632841 12.978991 17 C 4.610837 4.169321 4.327228 6.712193 13.826968 18 C 5.335291 4.362096 4.820888 6.961707 13.814776 19 C 5.412007 3.913240 4.400699 6.210338 12.999978 20 C 4.899345 3.272984 3.448521 5.075154 12.145073 21 C 5.695332 4.538403 3.756134 2.378313 9.923892 22 C 6.697831 5.793036 4.849856 1.338656 8.896439 23 C 8.476230 7.957142 6.838775 2.308628 7.765165 24 C 8.852583 7.979640 7.010174 1.343711 6.858037 25 C 10.272612 9.277844 8.369639 2.435455 5.388487 26 C 11.277915 10.434689 9.440911 3.712322 4.831186 27 C 12.596223 11.653704 10.710018 4.854140 3.507450 28 C 12.995051 11.841304 11.022349 5.056574 2.592704 29 C 12.139668 10.840699 10.125608 4.214263 3.511493 30 C 10.768605 9.523165 8.776198 2.830234 4.833904 31 C 14.398978 13.189936 12.404234 6.454676 1.162617 32 H 2.150836 2.097938 3.120580 8.860714 16.330949 33 H 2.149482 3.233619 2.133258 6.617841 14.083695 34 H 3.862059 4.024866 3.517124 5.827890 13.201362 35 H 6.133673 5.251463 5.824781 7.895473 14.509366 36 H 6.190331 4.678734 4.164564 2.552755 9.713809 37 H 9.218654 8.870238 7.696725 3.344740 7.698447 38 H 11.127139 10.485691 9.398059 4.066480 5.633199 39 H 13.402255 12.556011 11.561391 5.818865 3.484594 40 H 12.634977 11.193369 10.589019 4.856653 3.491354 41 H 10.162380 8.782768 8.145478 2.467483 5.656102 42 H 4.210577 2.492611 2.049219 4.764981 11.966587 43 H 4.011319 3.242777 2.081802 4.627135 11.906988 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232408 3.200957 1.547257 0.000000 15 C 3.923127 3.573793 2.535531 1.567352 0.000000 16 C 3.962568 3.643646 3.527631 2.561685 1.397339 17 C 4.321324 4.574710 4.660742 3.838275 2.404175 18 C 4.698866 5.359545 5.053450 4.369562 2.803364 19 C 4.605803 5.252870 4.377105 3.836530 2.391771 20 C 4.220859 4.447264 3.131660 2.582916 1.395562 21 C 5.581673 4.612145 2.510355 1.473170 2.442463 22 C 6.767764 5.515046 3.578949 2.564513 3.640917 23 C 8.806890 7.218510 5.641416 4.738768 5.883242 24 C 8.974036 7.624600 5.689293 4.788989 5.792471 25 C 10.328735 9.050326 7.007728 6.153477 7.062424 26 C 11.441266 10.018491 8.097788 7.286554 8.287254 27 C 12.703033 11.343855 9.339600 8.545734 9.479469 28 C 12.959989 11.785370 9.625548 8.829254 9.615494 29 C 11.995017 10.981011 8.733590 7.926253 8.588413 30 C 10.654066 9.608275 7.394746 6.553242 7.256779 31 C 14.330736 13.194675 10.999234 10.223309 10.967832 32 H 1.081141 3.129632 4.441707 5.180736 4.658632 33 H 3.146711 1.079714 2.845707 3.321752 3.996807 34 H 4.155678 3.404448 3.747404 2.778408 2.175329 35 H 5.458411 6.302389 6.125852 5.454144 3.887052 36 H 5.843324 5.217543 2.930567 2.194422 2.681881 37 H 9.654524 7.955477 6.557259 5.689066 6.847429 38 H 11.415845 9.845778 8.110143 7.328399 8.435430 39 H 13.575835 12.131024 10.206402 9.435251 10.422359 40 H 12.383803 11.525614 9.208698 8.423850 8.950411 41 H 9.942354 9.061703 6.785502 5.939913 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842148 43 H 4.130827 2.793134 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575556 4.728976 5.031895 4.286620 3.005128 22 C 4.542741 5.742103 6.165862 5.524384 4.314036 23 C 6.509112 7.736570 8.338013 7.848764 6.698775 24 C 6.612702 7.740276 8.114297 7.460828 6.338338 25 C 7.918081 8.963343 9.218857 8.503304 7.448001 26 C 9.070648 10.160519 10.505132 9.842224 8.768893 27 C 10.293135 11.323675 11.579161 10.873470 9.851299 28 C 10.502785 11.427568 11.517018 10.733080 9.795348 29 C 9.532314 10.384466 10.362723 9.524626 8.637420 30 C 8.201821 9.107609 9.154043 8.336024 7.386562 31 C 11.862283 12.741451 12.770150 11.966743 11.077677 32 H 4.597013 4.653191 4.852108 4.853540 4.740925 33 H 3.998326 5.085270 6.027154 5.968571 5.071239 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905588 3.932127 2.699608 37 H 7.368914 8.601714 9.281331 8.861159 7.728440 38 H 9.135014 10.296110 10.773678 10.186397 9.068260 39 H 11.194597 12.254211 12.567302 11.893937 10.855610 40 H 9.929282 10.678598 10.518699 9.629457 8.837185 41 H 7.500170 8.329207 8.265378 7.391335 6.490457 42 H 4.044320 4.998006 5.092083 4.169037 2.930748 43 H 4.379760 5.607715 6.099945 5.445698 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534068 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546572 1.469802 0.000000 26 C 6.020961 4.729136 3.021945 2.507406 1.401804 27 C 7.218277 5.986019 4.404789 3.777128 2.422696 28 C 7.412614 6.328983 5.211871 4.265362 2.795788 29 C 6.469657 5.544528 4.959169 3.756523 2.422447 30 C 5.104804 4.159749 3.782084 2.477235 1.402384 31 C 8.791735 7.742948 6.616575 5.695427 4.225873 32 H 6.489013 7.726912 9.826872 9.942855 11.273784 33 H 4.648788 5.306274 6.699929 7.282970 8.733567 34 H 3.892987 4.636610 6.310915 6.641699 8.012576 35 H 6.067222 7.165138 9.292829 9.037011 10.083763 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230907 2.931937 38 H 6.199326 4.841616 2.722705 2.742879 2.165584 39 H 8.154901 6.878242 5.066318 4.656417 3.408449 40 H 6.954322 6.188702 5.904559 4.627129 3.408401 41 H 4.473347 3.765983 4.049540 2.664150 2.147983 42 H 2.697412 3.880044 6.081427 5.890110 7.081456 43 H 2.828946 3.538331 5.256483 5.446286 6.767959 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422071 13.663944 13.865460 12.852378 11.528245 33 H 9.589463 10.945735 11.504641 10.809030 9.434469 34 H 9.054431 10.332297 10.679871 9.820273 8.468719 35 H 11.375092 12.405030 12.283338 11.103569 9.947076 36 H 6.241200 7.311716 7.303599 6.217315 4.921508 37 H 2.892103 4.220926 5.258379 5.288540 4.298169 38 H 1.085446 2.133220 3.388815 3.877420 3.408300 39 H 2.151374 1.085084 2.157074 3.410789 3.877752 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245889 9.402203 9.547361 8.565588 7.282999 43 H 7.731348 8.995322 9.398636 8.628825 7.304447 31 32 33 34 35 31 C 0.000000 32 H 15.219883 0.000000 33 H 12.926461 4.161934 0.000000 34 H 12.066845 4.876003 3.505427 0.000000 35 H 13.494665 5.436337 6.991736 4.274675 0.000000 36 H 8.619627 6.649203 5.427861 4.527120 5.885844 37 H 6.590156 10.691902 7.331807 7.063759 10.222209 38 H 4.581907 12.432669 9.311370 8.993265 11.677605 39 H 2.669250 14.558606 11.667717 11.168315 13.400020 40 H 2.672855 13.185796 11.440803 10.317010 11.195634 41 H 4.600288 10.766899 8.997375 7.879563 9.036723 42 H 10.871582 4.586750 3.835744 4.494686 6.126287 43 H 10.777098 5.160474 2.783031 4.400327 7.179091 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589281 2.240918 0.000000 39 H 8.311498 4.674710 2.460693 0.000000 40 H 6.547375 6.311428 4.962533 4.303520 0.000000 41 H 4.118564 4.774527 4.300161 4.962437 2.487305 42 H 2.700722 7.058678 8.381344 10.315741 8.934421 43 H 3.403373 6.086116 7.641306 9.793916 9.193253 41 42 43 41 H 0.000000 42 H 6.583084 0.000000 43 H 6.829296 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410387 0.0578757 0.0550333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7158872135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709209179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000033 0.000020 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3188 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 886 524. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000000026 0.000000029 2 9 -0.000000466 -0.000000427 0.000000230 3 9 -0.000000666 0.000000207 -0.000000037 4 8 0.000000167 0.000000110 -0.000000062 5 1 0.000000199 -0.000000098 0.000000031 6 7 -0.000000255 0.000000576 -0.000000286 7 7 -0.000000553 0.000000510 -0.000000256 8 7 -0.000000275 0.000000531 -0.000000235 9 7 0.000000177 0.000000015 -0.000000054 10 7 0.000000521 -0.000000496 0.000000206 11 6 -0.000000459 0.000000585 -0.000000262 12 6 -0.000000011 0.000000548 -0.000000213 13 6 -0.000000203 0.000000436 -0.000000206 14 6 -0.000000017 0.000000307 -0.000000128 15 6 -0.000000383 -0.000000136 0.000000034 16 6 -0.000000299 -0.000000120 0.000000079 17 6 -0.000000519 -0.000000273 0.000000147 18 6 -0.000000800 -0.000000230 0.000000201 19 6 -0.000000943 -0.000000254 -0.000000018 20 6 -0.000000719 0.000000032 -0.000000026 21 6 -0.000000093 0.000000078 -0.000000128 22 6 0.000000124 0.000000008 0.000000077 23 6 0.000000661 -0.000000137 0.000000006 24 6 0.000000426 -0.000000169 0.000000083 25 6 0.000000438 -0.000000203 0.000000109 26 6 0.000000726 -0.000000234 0.000000082 27 6 0.000000727 -0.000000284 0.000000134 28 6 0.000000478 -0.000000362 0.000000184 29 6 0.000000207 -0.000000306 0.000000182 30 6 0.000000204 -0.000000249 0.000000082 31 6 0.000000502 -0.000000429 0.000000193 32 1 -0.000000702 0.000000588 -0.000000255 33 1 0.000000176 0.000000500 -0.000000218 34 1 -0.000000089 -0.000000152 0.000000081 35 1 -0.000000983 -0.000000462 0.000000250 36 1 -0.000000295 0.000000107 -0.000000033 37 1 0.000000898 -0.000000136 0.000000048 38 1 0.000000919 -0.000000162 0.000000056 39 1 0.000000954 -0.000000302 0.000000117 40 1 0.000000008 -0.000000368 0.000000173 41 1 -0.000000017 -0.000000229 0.000000097 42 1 -0.000000358 0.000000519 -0.000000238 43 1 0.000000040 0.000000585 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000983 RMS 0.000000367 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 0.000000027 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.82D-11 DEPred=-2.81D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.21306960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.87285725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 0.00000 0.00000 2.56923 R8 2.49095 0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R10 2.49424 -0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 -0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 -0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 -0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 -0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 -0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 -0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 -0.00000 0.00000 -0.00000 -0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 -0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 0.00000 0.00000 0.00000 0.00000 2.63882 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 -0.00000 -0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R42 2.64958 0.00000 0.00000 -0.00000 -0.00000 2.64958 R43 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 0.00000 0.00000 0.00000 0.00000 1.55070 A2 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 0.00000 0.00000 0.00000 0.00000 1.78332 A5 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 -0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 -0.00000 -0.00000 2.14987 A11 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A12 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 -0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 -0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 -0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 -0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A29 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.13745 0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 -0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A70 2.10528 -0.00000 0.00000 0.00000 0.00000 2.10528 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A72 2.10270 0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A74 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D2 3.08250 0.00000 0.00000 0.00001 0.00001 3.08250 D3 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D4 3.11872 -0.00000 0.00000 0.00001 0.00001 3.11872 D5 -2.88743 -0.00000 0.00000 0.00001 0.00001 -2.88742 D6 -0.83160 0.00000 0.00000 0.00001 0.00001 -0.83159 D7 1.26134 -0.00000 0.00000 0.00001 0.00001 1.26134 D8 0.00435 -0.00000 0.00000 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-0.00000 0.01220 D27 -3.07836 -0.00000 0.00000 -0.00001 -0.00001 -3.07836 D28 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D31 -0.87874 0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94283 0.00000 0.00000 0.00000 0.00000 -2.94282 D33 -2.99603 -0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 -0.00000 -0.00000 1.20104 D35 -0.86305 0.00000 0.00000 0.00000 0.00000 -0.86305 D36 -0.89741 -0.00000 0.00000 0.00000 0.00000 -0.89741 D37 -2.98353 -0.00000 0.00000 -0.00000 -0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 0.00000 0.00000 1.23558 D39 -0.09132 -0.00000 0.00000 0.00000 0.00000 -0.09132 D40 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D41 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 D42 -1.10618 -0.00000 0.00000 0.00000 0.00000 -1.10618 D43 -2.23924 0.00000 0.00000 0.00000 0.00000 -2.23924 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.12738 -0.00000 0.00000 -0.00001 -0.00001 0.12737 D46 -3.00616 -0.00000 0.00000 -0.00001 -0.00001 -3.00617 D47 -1.92977 -0.00000 0.00000 -0.00001 -0.00001 -1.92979 D48 1.21987 -0.00000 0.00000 -0.00001 -0.00001 1.21986 D49 2.26745 -0.00000 0.00000 -0.00001 -0.00001 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00001 -0.00001 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 0.00000 0.00000 0.00000 0.00000 -3.10711 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09674 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 -0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 0.00000 0.00000 0.07610 D72 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 0.00000 0.00000 -0.00001 -0.00001 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96707 -0.00000 0.00000 -0.00008 -0.00008 -2.96715 D80 0.17263 -0.00000 0.00000 -0.00008 -0.00008 0.17255 D81 0.19370 -0.00000 0.00000 -0.00008 -0.00008 0.19361 D82 -2.94979 -0.00000 0.00000 -0.00008 -0.00008 -2.94988 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02088 -0.00000 0.00000 -0.00001 -0.00001 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D87 3.13653 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 0.00000 0.00000 0.00001 0.00001 3.12389 D94 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.419246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190911 5.320773 7.767732 2 9 0 -0.083854 7.408573 1.301463 3 9 0 3.023833 10.139020 4.855563 4 8 0 2.705936 5.902437 5.080489 5 1 0 1.753016 5.744099 5.047658 6 7 0 4.790334 6.209174 1.518907 7 7 0 4.790069 8.214304 2.570604 8 7 0 4.681796 7.206352 3.464335 9 7 0 1.891366 7.702489 8.786325 10 7 0 -0.112507 9.178047 15.967685 11 6 0 4.855792 7.563852 1.423994 12 6 0 4.670882 6.022923 2.818359 13 6 0 4.425369 7.483159 4.851297 14 6 0 2.925410 7.294826 5.180926 15 6 0 2.069767 8.089609 4.135561 16 6 0 1.313787 7.389140 3.191955 17 6 0 0.638640 8.094475 2.203746 18 6 0 0.638865 9.495147 2.177034 19 6 0 1.427168 10.145323 3.095525 20 6 0 2.153018 9.479378 4.039610 21 6 0 2.572281 7.821417 6.510675 22 6 0 2.210274 7.097096 7.635761 23 6 0 1.754873 5.480946 9.399411 24 6 0 1.646972 6.822427 9.771881 25 6 0 1.277030 7.306404 11.109501 26 6 0 1.215209 6.443636 12.212617 27 6 0 0.857568 6.921028 13.464282 28 6 0 0.557675 8.280376 13.629490 29 6 0 0.622601 9.153165 12.534089 30 6 0 0.980715 8.665586 11.286992 31 6 0 0.188208 8.776325 14.918939 32 1 0 4.962238 8.086614 0.483646 33 1 0 4.574583 5.079721 3.334963 34 1 0 1.295450 6.306348 3.159616 35 1 0 -0.023186 10.010596 1.482540 36 1 0 2.585220 8.898026 6.640208 37 1 0 1.578063 4.605296 10.009648 38 1 0 1.460570 5.391808 12.104688 39 1 0 0.812908 6.251902 14.317326 40 1 0 0.390687 10.204688 12.668842 41 1 0 1.034930 9.330072 10.431281 42 1 0 4.729542 8.509738 5.044906 43 1 0 5.000992 6.799686 5.480926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165619 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254442 0.000000 5 H 2.787429 4.492053 4.578996 0.966543 0.000000 6 N 6.825985 5.024296 5.449540 4.138075 4.679067 7 N 6.491401 5.100494 3.470613 3.998482 4.632644 8 N 5.317814 5.237397 3.644845 2.866386 3.636323 9 N 2.607648 7.746678 4.761307 4.199635 4.222803 10 N 9.350054 14.772606 11.586170 11.713423 11.598240 11 C 7.237127 4.943605 4.665108 4.555451 5.105846 12 C 5.580284 5.179626 4.879060 2.998793 3.682588 13 C 4.263134 5.739336 3.002984 2.346841 3.194426 14 C 3.335857 4.911094 2.864435 1.413153 1.948595 15 C 4.568785 3.624087 2.372494 2.466033 2.536468 16 C 5.097570 2.351114 3.640562 2.777575 2.518475 17 C 6.407879 1.344088 4.111137 4.165860 3.854080 18 C 7.147737 2.375444 3.643785 5.060672 4.853058 19 C 6.759372 3.604392 2.376366 4.855658 4.825741 20 C 5.585188 4.097472 1.363535 3.766118 3.889533 21 C 2.824687 5.861858 2.883501 2.397035 2.669618 22 C 1.781323 6.744136 4.200557 2.863967 2.956005 23 C 1.696514 8.524871 6.629816 4.442439 4.359703 24 C 2.562703 8.665293 6.088162 4.896626 4.846888 25 C 3.993160 9.902527 7.084262 6.353100 6.278002 26 C 4.687197 11.030501 8.429308 7.306328 7.219088 27 C 6.065418 12.208937 9.442363 8.645345 8.545558 28 C 6.766602 12.375453 9.301520 9.129898 9.028255 29 C 6.313871 11.389230 8.105404 8.394264 8.303386 30 C 5.003752 10.120483 6.907143 7.009427 6.932592 31 C 8.190934 13.688696 10.543682 10.554301 10.444386 32 H 8.269707 5.156705 5.204176 5.567090 6.051172 33 H 5.038794 5.591039 5.505775 2.686180 3.366892 34 H 4.796660 2.563223 4.533533 2.417099 2.022423 35 H 8.148638 2.609022 4.547319 6.104942 5.836776 36 H 3.771409 6.151798 2.217522 3.379475 3.629881 37 H 2.431806 9.298001 7.699152 5.220277 5.094000 38 H 4.398594 11.097849 8.805091 7.151997 7.071868 39 H 6.757446 13.097891 10.465316 9.435298 9.331046 40 H 7.149427 11.715833 8.245308 9.025123 8.935057 41 H 4.950279 9.396670 5.974844 6.570534 6.508322 42 H 4.901829 6.196346 2.366400 3.300646 4.063061 43 H 3.913211 6.610167 3.930825 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264202 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965511 6.877472 6.029612 0.000000 10 N 15.544106 14.298455 13.535386 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937944 15.453432 12 C 1.318156 2.208561 1.348298 6.794355 14.343653 13 C 3.586232 2.422631 1.437373 4.685480 12.125965 14 C 4.250525 3.337090 2.457520 3.772842 11.363522 15 C 4.217155 3.140809 2.837848 4.670256 12.080818 16 C 4.034574 3.626501 3.383945 5.632828 12.978974 17 C 4.610848 4.169329 4.327234 6.712177 13.826943 18 C 5.335301 4.362104 4.820894 6.961688 13.814744 19 C 5.412013 3.913244 4.400702 6.210324 12.999951 20 C 4.899347 3.272984 3.448522 5.075145 12.145056 21 C 5.695334 4.538402 3.756134 2.378313 9.923889 22 C 6.697837 5.793040 4.849861 1.338656 8.896438 23 C 8.476242 7.957152 6.838789 2.308627 7.765171 24 C 8.852592 7.979647 7.010185 1.343711 6.858038 25 C 10.272620 9.277850 8.369648 2.435455 5.388488 26 C 11.277940 10.434717 9.440943 3.712328 4.831186 27 C 12.596244 11.653727 10.710046 4.854143 3.507450 28 C 12.995057 11.841304 11.022354 5.056573 2.592703 29 C 12.139658 10.840677 10.125590 4.214257 3.511493 30 C 10.768595 9.523143 8.776180 2.830226 4.833904 31 C 14.398982 13.189934 12.404237 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860716 16.330944 33 H 2.149482 3.233619 2.133258 6.617848 14.083705 34 H 3.862069 4.024871 3.517129 5.827880 13.201350 35 H 6.133686 5.251473 5.824788 7.895450 14.509325 36 H 6.190329 4.678730 4.164560 2.552755 9.713803 37 H 9.218666 8.870248 7.696738 3.344740 7.698459 38 H 11.127182 10.485743 9.398115 4.066494 5.633198 39 H 13.402286 12.556047 11.561431 5.818871 3.484595 40 H 12.634955 11.193329 10.588984 4.856643 3.491354 41 H 10.162356 8.782724 8.145438 2.467467 5.656102 42 H 4.210577 2.492612 2.049219 4.764988 11.966586 43 H 4.011318 3.242777 2.081803 4.627147 11.906997 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923131 3.573796 2.535532 1.567352 0.000000 16 C 3.962577 3.643654 3.527634 2.561685 1.397339 17 C 4.321336 4.574719 4.660746 3.838275 2.404175 18 C 4.698877 5.359553 5.053454 4.369562 2.803364 19 C 4.605809 5.252875 4.377107 3.836530 2.391772 20 C 4.220861 4.447266 3.131661 2.582917 1.395562 21 C 5.581674 4.612147 2.510356 1.473170 2.442460 22 C 6.767768 5.515052 3.578957 2.564514 3.640910 23 C 8.806899 7.218524 5.641431 4.738769 5.883230 24 C 8.974044 7.624612 5.689306 4.788991 5.792461 25 C 10.328740 9.050337 7.007739 6.153478 7.062413 26 C 11.441291 10.018521 8.097826 7.286563 8.287239 27 C 12.703053 11.343881 9.339631 8.545741 9.479454 28 C 12.959990 11.785377 9.625554 8.829253 9.615482 29 C 11.995000 10.981002 8.733570 7.926245 8.588405 30 C 10.654050 9.608265 7.394725 6.553233 7.256772 31 C 14.330735 13.194681 10.999237 10.223307 10.967820 32 H 1.081141 3.129632 4.441707 5.180737 4.658636 33 H 3.146711 1.079714 2.845707 3.321752 3.996810 34 H 4.155687 3.404457 3.747408 2.778409 2.175329 35 H 5.458426 6.302399 6.125856 5.454144 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681881 37 H 9.654534 7.955491 6.557274 5.689066 6.847416 38 H 11.415890 9.845827 8.110208 7.328419 8.435415 39 H 13.575866 12.131061 10.206448 9.435262 10.422341 40 H 12.383771 11.525591 9.208659 8.423836 8.950405 41 H 9.942321 9.061676 6.785454 5.939897 6.499671 42 H 3.744548 3.338442 1.088057 2.179312 2.842150 43 H 4.130827 2.793133 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389200 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575552 4.728971 5.031890 4.286616 3.005125 22 C 4.542729 5.742089 6.165848 5.524373 4.314029 23 C 6.509092 7.736544 8.337987 7.848745 6.698765 24 C 6.612685 7.740253 8.114273 7.460810 6.338328 25 C 7.918064 8.963318 9.218830 8.503283 7.447989 26 C 9.070614 10.160473 10.505086 9.842195 8.768881 27 C 10.293103 11.323630 11.579115 10.873438 9.851284 28 C 10.502768 11.427543 11.516988 10.733055 9.795332 29 C 9.532313 10.384463 10.362712 9.524610 8.637405 30 C 8.201822 9.107609 9.154036 8.336011 7.386549 31 C 11.862266 12.741426 12.770119 11.966716 11.077661 32 H 4.597021 4.653204 4.852121 4.853547 4.740927 33 H 3.998332 5.085277 6.027161 5.968575 5.071241 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910912 4.905586 3.932126 2.699607 37 H 7.368892 8.601686 9.281303 8.861139 7.728429 38 H 9.134971 10.296050 10.773621 10.186366 9.068252 39 H 11.194556 12.254153 12.567244 11.893901 10.855596 40 H 9.929291 10.678611 10.518702 9.629446 8.837168 41 H 7.500188 8.329230 8.265392 7.391333 6.490445 42 H 4.044323 4.998010 5.092088 4.169040 2.930749 43 H 4.379763 5.607718 6.099948 5.445700 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226154 1.396405 0.000000 25 C 4.805426 3.603002 2.546574 1.469802 0.000000 26 C 6.020970 4.729141 3.021943 2.507408 1.401804 27 C 7.218283 5.986023 4.404789 3.777130 2.422696 28 C 7.412612 6.328983 5.211877 4.265364 2.795789 29 C 6.469646 5.544523 4.959177 3.756523 2.422448 30 C 5.104794 4.159743 3.782091 2.477235 1.402384 31 C 8.791732 7.742947 6.616581 5.695429 4.225874 32 H 6.489014 7.726915 9.826880 9.942861 11.273788 33 H 4.648790 5.306281 6.699946 7.282983 8.733580 34 H 3.892984 4.636600 6.310896 6.641684 8.012561 35 H 6.067215 7.165121 9.292797 9.036981 10.083729 36 H 1.084451 2.091665 4.469800 3.872441 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931941 38 H 6.199346 4.841629 2.722698 2.742883 2.165586 39 H 8.154912 6.878248 5.066316 4.656419 3.408449 40 H 6.954306 6.188694 5.904568 4.627129 3.408401 41 H 4.473326 3.765973 4.049549 2.664149 2.147983 42 H 2.697413 3.880052 6.081443 5.890123 7.081467 43 H 2.828949 3.538344 5.256509 5.446307 6.767977 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422093 13.663961 13.865459 12.852360 11.528228 33 H 9.589495 10.945763 11.504652 10.809025 9.434463 34 H 9.054398 10.332267 10.679858 9.820277 8.468726 35 H 11.375033 12.404971 12.283300 11.103556 9.947067 36 H 6.241211 7.311723 7.303595 6.217298 4.921491 37 H 2.892098 4.220927 5.258389 5.288555 4.298184 38 H 1.085446 2.133218 3.388814 3.877419 3.408300 39 H 2.151373 1.085084 2.157074 3.410788 3.877751 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245933 9.402238 9.547365 8.565560 7.282969 43 H 7.731403 8.995369 9.398649 8.628805 7.304425 31 32 33 34 35 31 C 0.000000 32 H 15.219880 0.000000 33 H 12.926471 4.161934 0.000000 34 H 12.066833 4.876012 3.505435 0.000000 35 H 13.494626 5.436355 6.991744 4.274674 0.000000 36 H 8.619621 6.649200 5.427860 4.527121 5.885841 37 H 6.590168 10.691910 7.331823 7.063738 10.222174 38 H 4.581906 12.432711 9.311421 8.993218 11.677533 39 H 2.669250 14.558634 11.667755 11.168273 13.399947 40 H 2.672855 13.185763 11.440785 10.317027 11.195638 41 H 4.600288 10.766865 8.997353 7.879587 9.036741 42 H 10.871583 4.586750 3.835744 4.494689 6.126291 43 H 10.777109 5.160474 2.783030 4.400329 7.179094 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589306 2.240892 0.000000 39 H 8.311511 4.674705 2.460690 0.000000 40 H 6.547348 6.311447 4.962533 4.303520 0.000000 41 H 4.118531 4.774545 4.300161 4.962436 2.487304 42 H 2.700717 7.058694 8.381420 10.315795 8.934368 43 H 3.403369 6.086141 7.641396 9.793982 9.193209 41 42 43 41 H 0.000000 42 H 6.583020 0.000000 43 H 6.829240 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410376 0.0578758 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159410251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709747939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000075 -0.000045 0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2918 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3217 1113. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 0.000000059 -0.000000098 2 9 -0.000000513 -0.000000459 0.000000183 3 9 -0.000000764 0.000000168 -0.000000107 4 8 0.000000216 0.000000160 -0.000000036 5 1 0.000000180 -0.000000061 0.000000035 6 7 -0.000000139 0.000000525 -0.000000188 7 7 -0.000000493 0.000000600 -0.000000209 8 7 -0.000000169 0.000000542 -0.000000242 9 7 0.000000118 -0.000000135 0.000000107 10 7 0.000000519 -0.000000500 0.000000218 11 6 -0.000000604 0.000000538 -0.000000221 12 6 -0.000000162 0.000000500 -0.000000277 13 6 -0.000000126 0.000000532 -0.000000234 14 6 -0.000000228 -0.000000068 0.000000016 15 6 -0.000000359 0.000000187 -0.000000078 16 6 -0.000000303 -0.000000224 0.000000100 17 6 -0.000000552 -0.000000283 0.000000160 18 6 -0.000000865 -0.000000399 0.000000087 19 6 -0.000000815 -0.000000032 0.000000184 20 6 -0.000000586 -0.000000056 0.000000031 21 6 -0.000000054 0.000000094 0.000000094 22 6 0.000000241 -0.000000008 -0.000000123 23 6 0.000000676 -0.000000080 0.000000078 24 6 0.000000419 -0.000000025 -0.000000039 25 6 0.000000461 -0.000000181 0.000000068 26 6 0.000000716 -0.000000186 0.000000149 27 6 0.000000768 -0.000000239 0.000000098 28 6 0.000000487 -0.000000329 0.000000138 29 6 0.000000192 -0.000000410 0.000000154 30 6 0.000000153 -0.000000220 0.000000165 31 6 0.000000519 -0.000000451 0.000000117 32 1 -0.000000696 0.000000599 -0.000000261 33 1 0.000000194 0.000000502 -0.000000260 34 1 -0.000000082 -0.000000176 0.000000068 35 1 -0.000001012 -0.000000392 0.000000166 36 1 -0.000000291 0.000000052 -0.000000031 37 1 0.000000896 -0.000000138 0.000000059 38 1 0.000000960 -0.000000172 0.000000052 39 1 0.000000977 -0.000000297 0.000000116 40 1 -0.000000006 -0.000000405 0.000000165 41 1 -0.000000043 -0.000000260 0.000000118 42 1 -0.000000372 0.000000545 -0.000000229 43 1 0.000000015 0.000000582 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001012 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.50D-11 DEPred=-1.42D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.36850376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42001 0.57999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 -0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 0.00000 -0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 -0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R10 2.49424 0.00000 -0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 -0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 -0.00000 0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 -0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 -0.00000 0.00000 2.05613 R20 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 -0.00000 0.00000 0.00000 2.96187 R22 2.78389 -0.00000 0.00000 -0.00000 0.00000 2.78389 R23 2.64059 0.00000 -0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 -0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 0.00000 2.62521 R26 2.04739 0.00000 -0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 0.00000 -0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 0.00000 0.00000 -0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R30 2.57838 -0.00000 0.00000 -0.00000 0.00000 2.57838 R31 2.61951 -0.00000 -0.00000 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A4 1.78332 -0.00000 -0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 -0.00000 0.00000 2.14987 A11 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 -0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 -0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 -0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 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-0.00000 -0.00000 -0.01232 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.798542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190899 5.320775 7.767731 2 9 0 -0.083843 7.408599 1.301448 3 9 0 3.023846 10.139019 4.855567 4 8 0 2.705915 5.902439 5.080487 5 1 0 1.752994 5.744109 5.047657 6 7 0 4.790324 6.209159 1.518912 7 7 0 4.790075 8.214289 2.570610 8 7 0 4.681791 7.206337 3.464340 9 7 0 1.891362 7.702492 8.786325 10 7 0 -0.112508 9.178037 15.967689 11 6 0 4.855795 7.563837 1.423999 12 6 0 4.670868 6.022909 2.818364 13 6 0 4.425362 7.483147 4.851301 14 6 0 2.925401 7.294826 5.180925 15 6 0 2.069768 8.089616 4.135558 16 6 0 1.313788 7.389154 3.191947 17 6 0 0.638652 8.094495 2.203734 18 6 0 0.638889 9.495167 2.177022 19 6 0 1.427192 10.145336 3.095518 20 6 0 2.153031 9.479384 4.039607 21 6 0 2.572274 7.821418 6.510674 22 6 0 2.210266 7.097098 7.635761 23 6 0 1.754869 5.480949 9.399412 24 6 0 1.646972 6.822430 9.771882 25 6 0 1.277031 7.306405 11.109503 26 6 0 1.215266 6.443646 12.212629 27 6 0 0.857626 6.921035 13.464295 28 6 0 0.557676 8.280372 13.629493 29 6 0 0.622548 9.153153 12.534083 30 6 0 0.980662 8.665577 11.286985 31 6 0 0.188209 8.776318 14.918943 32 1 0 4.962248 8.086598 0.483651 33 1 0 4.574560 5.079707 3.334967 34 1 0 1.295443 6.306362 3.159607 35 1 0 -0.023153 10.010622 1.482524 36 1 0 2.585216 8.898027 6.640208 37 1 0 1.578055 4.605300 10.009650 38 1 0 1.460675 5.391828 12.104706 39 1 0 0.813010 6.251916 14.317347 40 1 0 0.390590 10.204667 12.668829 41 1 0 1.034835 9.330057 10.431266 42 1 0 4.729542 8.509723 5.044911 43 1 0 5.000977 6.799668 5.480931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165632 0.000000 3 F 5.691219 5.453869 0.000000 4 O 2.797294 4.932789 4.254443 0.000000 5 H 2.787432 4.492057 4.578996 0.966543 0.000000 6 N 6.825978 5.024287 5.449542 4.138074 4.679069 7 N 6.491395 5.100489 3.470617 3.998482 4.632647 8 N 5.317806 5.237393 3.644848 2.866386 3.636325 9 N 2.607648 7.746689 4.761307 4.199634 4.222801 10 N 9.350052 14.772622 11.586176 11.713421 11.598236 11 C 7.237122 4.943596 4.665110 4.555450 5.105847 12 C 5.580276 5.179619 4.879062 2.998792 3.682590 13 C 4.263126 5.739334 3.002986 2.346841 3.194427 14 C 3.335855 4.911093 2.864435 1.413153 1.948594 15 C 4.568790 3.624087 2.372494 2.466033 2.536469 16 C 5.097579 2.351114 3.640562 2.777575 2.518478 17 C 6.407890 1.344088 4.111137 4.165860 3.854084 18 C 7.147749 2.375444 3.643785 5.060671 4.853062 19 C 6.759380 3.604392 2.376366 4.855658 4.825743 20 C 5.585192 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861861 2.883500 2.397035 2.669616 22 C 1.781323 6.744145 4.200557 2.863966 2.956004 23 C 1.696514 8.524889 6.629816 4.442438 4.359705 24 C 2.562703 8.665309 6.088161 4.896625 4.846888 25 C 3.993159 9.902544 7.084263 6.353099 6.278000 26 C 4.687197 11.030535 8.429301 7.306325 7.219095 27 C 6.065417 12.208969 9.442359 8.645343 8.545562 28 C 6.766601 12.375469 9.301524 9.129896 9.028252 29 C 6.313869 11.389229 8.105416 8.394263 8.303376 30 C 5.003750 10.120480 6.907154 7.009426 6.932582 31 C 8.190932 13.688712 10.543687 10.554300 10.444383 32 H 8.269702 5.156695 5.204179 5.567089 6.051174 33 H 5.038785 5.591033 5.505776 2.686180 3.366893 34 H 4.796669 2.563223 4.533533 2.417098 2.022428 35 H 8.148652 2.609022 4.547319 6.104942 5.836780 36 H 3.771409 6.151799 2.217521 3.379474 3.629878 37 H 2.431807 9.298020 7.699152 5.220277 5.094003 38 H 4.398593 11.097895 8.805075 7.151992 7.071880 39 H 6.757445 13.097934 10.465307 9.435296 9.331055 40 H 7.149425 11.715820 8.245327 9.025123 8.935043 41 H 4.950277 9.396649 5.974865 6.570534 6.508304 42 H 4.901821 6.196343 2.366402 3.300646 4.063062 43 H 3.913198 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965508 6.877470 6.029610 0.000000 10 N 15.544104 14.298457 13.535385 7.600311 0.000000 11 C 1.359576 1.319895 2.078719 7.937942 15.453433 12 C 1.318156 2.208561 1.348298 6.794352 14.343650 13 C 3.586232 2.422630 1.437373 4.685476 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363523 15 C 4.217153 3.140808 2.837847 4.670261 12.080825 16 C 4.034568 3.626497 3.383943 5.632836 12.978984 17 C 4.610841 4.169324 4.327231 6.712187 13.826958 18 C 5.335295 4.362099 4.820890 6.961699 13.814763 19 C 5.412009 3.913241 4.400700 6.210332 12.999967 20 C 4.899346 3.272983 3.448522 5.075150 12.145066 21 C 5.695333 4.538403 3.756134 2.378313 9.923891 22 C 6.697834 5.793038 4.849858 1.338656 8.896439 23 C 8.476235 7.957146 6.838781 2.308627 7.765168 24 C 8.852587 7.979643 7.010179 1.343711 6.858038 25 C 10.272615 9.277846 8.369643 2.435455 5.388488 26 C 11.277926 10.434700 9.440924 3.712325 4.831186 27 C 12.596232 11.653714 10.710030 4.854141 3.507450 28 C 12.995053 11.841304 11.022351 5.056574 2.592703 29 C 12.139664 10.840689 10.125600 4.214261 3.511493 30 C 10.768601 9.523156 8.776190 2.830231 4.833904 31 C 14.398979 13.189935 12.404235 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330946 33 H 2.149482 3.233619 2.133258 6.617844 14.083699 34 H 3.862063 4.024868 3.517126 5.827886 13.201357 35 H 6.133678 5.251467 5.824784 7.895464 14.509349 36 H 6.190330 4.678732 4.164562 2.552755 9.713806 37 H 9.218659 8.870242 7.696731 3.344740 7.698452 38 H 11.127157 10.485713 9.398083 4.066486 5.633199 39 H 13.402268 12.556026 11.561408 5.818867 3.484594 40 H 12.634968 11.193352 10.589004 4.856649 3.491354 41 H 10.162370 8.782750 8.145461 2.467476 5.656102 42 H 4.210577 2.492612 2.049219 4.764984 11.966586 43 H 4.011318 3.242777 2.081802 4.627140 11.906992 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923128 3.573794 2.535531 1.567352 0.000000 16 C 3.962571 3.643649 3.527632 2.561685 1.397339 17 C 4.321329 4.574714 4.660744 3.838275 2.404175 18 C 4.698870 5.359548 5.053452 4.369562 2.803364 19 C 4.605805 5.252872 4.377106 3.836530 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442462 22 C 6.767765 5.515048 3.578953 2.564514 3.640914 23 C 8.806894 7.218516 5.641422 4.738768 5.883237 24 C 8.974039 7.624605 5.689299 4.788990 5.792467 25 C 10.328737 9.050331 7.007733 6.153478 7.062419 26 C 11.441276 10.018504 8.097804 7.286558 8.287248 27 C 12.703042 11.343866 9.339613 8.545737 9.479463 28 C 12.959990 11.785373 9.625551 8.829254 9.615489 29 C 11.995010 10.981007 8.733582 7.926250 8.588410 30 C 10.654059 9.608271 7.394737 6.553238 7.256776 31 C 14.330735 13.194678 10.999235 10.223308 10.967827 32 H 1.081141 3.129632 4.441707 5.180737 4.658633 33 H 3.146711 1.079714 2.845707 3.321752 3.996808 34 H 4.155681 3.404452 3.747406 2.778408 2.175329 35 H 5.458417 6.302393 6.125853 5.454144 3.887051 36 H 5.843323 5.217542 2.930565 2.194421 2.681881 37 H 9.654528 7.955483 6.557265 5.689066 6.847423 38 H 11.415864 9.845799 8.110170 7.328407 8.435424 39 H 13.575848 12.131040 10.206422 9.435256 10.422352 40 H 12.383790 11.525604 9.208681 8.423844 8.950408 41 H 9.942340 9.061691 6.785482 5.939906 6.499671 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575554 4.728974 5.031893 4.286618 3.005127 22 C 4.542736 5.742097 6.165856 5.524379 4.314033 23 C 6.509103 7.736559 8.338002 7.848756 6.698771 24 C 6.612695 7.740266 8.114287 7.460821 6.338334 25 C 7.918074 8.963332 9.218846 8.503295 7.447996 26 C 9.070634 10.160500 10.505113 9.842212 8.768888 27 C 10.293122 11.323656 11.579142 10.873457 9.851293 28 C 10.502778 11.427558 11.517006 10.733070 9.795341 29 C 9.532314 10.384465 10.362719 9.524620 8.637414 30 C 8.201821 9.107609 9.154040 8.336019 7.386557 31 C 11.862276 12.741441 12.770137 11.966732 11.077670 32 H 4.597016 4.653195 4.852113 4.853542 4.740925 33 H 3.998328 5.085273 6.027157 5.968572 5.071240 34 H 1.083430 2.131311 3.400737 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972874 4.910913 4.905587 3.932127 2.699608 37 H 7.368905 8.601702 9.281319 8.861150 7.728435 38 H 9.134996 10.296085 10.773654 10.186384 9.068257 39 H 11.194579 12.254187 12.567278 11.893922 10.855604 40 H 9.929286 10.678604 10.518701 9.629452 8.837178 41 H 7.500178 8.329217 8.265384 7.391334 6.490452 42 H 4.044321 4.998008 5.092085 4.169039 2.930749 43 H 4.379761 5.607716 6.099946 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020965 4.729138 3.021944 2.507407 1.401804 27 C 7.218279 5.986021 4.404789 3.777129 2.422696 28 C 7.412613 6.328983 5.211874 4.265363 2.795788 29 C 6.469652 5.544526 4.959172 3.756523 2.422447 30 C 5.104800 4.159747 3.782087 2.477236 1.402384 31 C 8.791734 7.742948 6.616578 5.695428 4.225874 32 H 6.489013 7.726913 9.826875 9.942857 11.273786 33 H 4.648789 5.306277 6.699936 7.282976 8.733573 34 H 3.892986 4.636606 6.310907 6.641693 8.012570 35 H 6.067219 7.165131 9.292816 9.036999 10.083749 36 H 1.084451 2.091665 4.469800 3.872440 4.921302 37 H 4.855381 3.499157 1.081857 2.230908 2.931939 38 H 6.199335 4.841622 2.722702 2.742880 2.165585 39 H 8.154906 6.878245 5.066317 4.656418 3.408449 40 H 6.954315 6.188699 5.904563 4.627129 3.408401 41 H 4.473338 3.765979 4.049544 2.664149 2.147983 42 H 2.697412 3.880047 6.081434 5.890115 7.081461 43 H 2.828947 3.538336 5.256494 5.446295 6.767967 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792712 2.411357 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422080 13.663951 13.865459 12.852370 11.528237 33 H 9.589477 10.945747 11.504646 10.809028 9.434466 34 H 9.054418 10.332284 10.679866 9.820275 8.468722 35 H 11.375067 12.405005 12.283322 11.103564 9.947073 36 H 6.241204 7.311719 7.303597 6.217308 4.921501 37 H 2.892101 4.220927 5.258383 5.288546 4.298176 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150143 1.084769 42 H 8.245908 9.402218 9.547362 8.565577 7.282986 43 H 7.731372 8.995342 9.398642 8.628817 7.304438 31 32 33 34 35 31 C 0.000000 32 H 15.219882 0.000000 33 H 12.926465 4.161934 0.000000 34 H 12.066840 4.876006 3.505430 0.000000 35 H 13.494649 5.436343 6.991740 4.274675 0.000000 36 H 8.619624 6.649202 5.427861 4.527121 5.885844 37 H 6.590161 10.691906 7.331814 7.063750 10.222194 38 H 4.581907 12.432687 9.311392 8.993245 11.677575 39 H 2.669250 14.558618 11.667733 11.168297 13.399990 40 H 2.672855 13.185781 11.440796 10.317017 11.195636 41 H 4.600288 10.766884 8.997365 7.879573 9.036730 42 H 10.871582 4.586750 3.835744 4.494687 6.126288 43 H 10.777103 5.160474 2.783031 4.400328 7.179092 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589292 2.240907 0.000000 39 H 8.311503 4.674708 2.460691 0.000000 40 H 6.547364 6.311436 4.962533 4.303520 0.000000 41 H 4.118550 4.774535 4.300161 4.962437 2.487305 42 H 2.700720 7.058685 8.381376 10.315764 8.934399 43 H 3.403371 6.086127 7.641344 9.793944 9.193235 41 42 43 41 H 0.000000 42 H 6.583057 0.000000 43 H 6.829273 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410383 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159261998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709599299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= -0.000043 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 287. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3046 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 287. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2046 1741. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 0.000000003 0.000000006 2 9 -0.000000488 -0.000000447 0.000000204 3 9 -0.000000716 0.000000181 -0.000000074 4 8 0.000000177 0.000000110 -0.000000058 5 1 0.000000206 -0.000000071 0.000000033 6 7 -0.000000217 0.000000560 -0.000000238 7 7 -0.000000533 0.000000570 -0.000000247 8 7 -0.000000242 0.000000522 -0.000000228 9 7 0.000000142 -0.000000088 0.000000070 10 7 0.000000517 -0.000000490 0.000000224 11 6 -0.000000507 0.000000553 -0.000000254 12 6 -0.000000062 0.000000516 -0.000000255 13 6 -0.000000171 0.000000476 -0.000000210 14 6 -0.000000101 0.000000131 -0.000000083 15 6 -0.000000337 -0.000000011 0.000000043 16 6 -0.000000317 -0.000000186 0.000000064 17 6 -0.000000554 -0.000000310 0.000000128 18 6 -0.000000838 -0.000000304 0.000000136 19 6 -0.000000869 -0.000000095 0.000000090 20 6 -0.000000640 0.000000023 0.000000014 21 6 -0.000000087 0.000000092 -0.000000032 22 6 0.000000165 -0.000000008 0.000000001 23 6 0.000000661 -0.000000057 0.000000036 24 6 0.000000422 -0.000000121 0.000000042 25 6 0.000000453 -0.000000201 0.000000067 26 6 0.000000734 -0.000000204 0.000000033 27 6 0.000000758 -0.000000357 0.000000103 28 6 0.000000489 -0.000000352 0.000000127 29 6 0.000000216 -0.000000298 0.000000089 30 6 0.000000202 -0.000000292 0.000000100 31 6 0.000000477 -0.000000400 0.000000271 32 1 -0.000000700 0.000000595 -0.000000258 33 1 0.000000181 0.000000507 -0.000000231 34 1 -0.000000086 -0.000000172 0.000000077 35 1 -0.000001009 -0.000000425 0.000000205 36 1 -0.000000294 0.000000098 -0.000000036 37 1 0.000000905 -0.000000106 0.000000027 38 1 0.000000926 -0.000000148 0.000000065 39 1 0.000000957 -0.000000305 0.000000139 40 1 -0.000000001 -0.000000368 0.000000184 41 1 -0.000000028 -0.000000242 0.000000121 42 1 -0.000000362 0.000000539 -0.000000235 43 1 0.000000029 0.000000582 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001009 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000014 Search for a local minimum. Step number 235 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.23D-11 DEPred=-1.80D-11 R=-6.83D-01 Trust test=-6.83D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.73135958D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00000 0.00000 -0.00000 -0.00000 3.36621 R2 3.20595 -0.00000 0.00000 -0.00000 -0.00000 3.20595 R3 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R4 2.57671 -0.00000 0.00000 -0.00000 -0.00000 2.57671 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.67047 -0.00000 0.00000 0.00000 0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 0.00000 0.00000 2.49095 R9 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 0.00000 0.00000 0.00000 0.00000 2.49424 R11 2.54791 0.00000 0.00000 -0.00000 -0.00000 2.54791 R12 2.71624 0.00000 0.00000 0.00000 0.00000 2.71624 R13 2.52969 0.00000 0.00000 -0.00000 -0.00000 2.52969 R14 2.53925 -0.00000 0.00000 0.00000 0.00000 2.53925 R15 2.19703 0.00000 0.00000 0.00000 0.00000 2.19703 R16 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 -0.00000 -0.00000 2.78389 R23 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R24 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R25 2.62521 0.00000 0.00000 -0.00000 -0.00000 2.62521 R26 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.64737 0.00000 0.00000 0.00000 0.00000 2.64737 R28 2.59642 0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R32 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R33 2.63882 -0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77752 -0.00000 0.00000 0.00000 0.00000 2.77752 R36 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R37 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R38 2.62017 0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89330 A3 1.78643 0.00000 0.00000 -0.00000 -0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 -0.00000 0.00000 0.00000 0.00000 1.91605 A6 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A7 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01306 0.00000 0.00000 -0.00000 -0.00000 2.01306 A10 2.14987 0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13914 -0.00000 0.00000 -0.00000 -0.00000 2.13914 A15 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A16 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A17 1.91924 0.00000 0.00000 0.00000 0.00000 1.91924 A18 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A19 1.88775 0.00000 0.00000 0.00000 0.00000 1.88775 A20 1.91795 0.00000 0.00000 -0.00000 -0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A23 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A24 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A25 1.96186 -0.00000 0.00000 0.00000 0.00000 1.96186 A26 1.86493 0.00000 0.00000 -0.00000 -0.00000 1.86493 A27 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 0.00000 0.00000 -0.00000 -0.00000 2.07722 A30 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A31 2.12976 -0.00000 0.00000 0.00000 0.00000 2.12976 A32 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A35 2.11896 -0.00000 0.00000 -0.00000 -0.00000 2.11896 A36 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A37 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 -0.00000 -0.00000 2.13745 A40 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 A41 2.11494 -0.00000 0.00000 0.00000 0.00000 2.11494 A42 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A43 2.22489 -0.00000 0.00000 0.00000 0.00000 2.22490 A44 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A45 2.00967 0.00000 0.00000 -0.00000 -0.00000 2.00967 A46 1.96568 -0.00000 0.00000 -0.00000 -0.00000 1.96568 A47 2.19448 -0.00000 0.00000 0.00000 0.00000 2.19448 A48 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A49 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A50 2.10377 -0.00000 0.00000 -0.00000 -0.00000 2.10377 A51 2.23252 -0.00000 0.00000 0.00000 0.00000 2.23252 A52 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A53 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A54 2.18771 -0.00000 0.00000 0.00000 0.00000 2.18771 A55 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08013 0.00000 0.00000 -0.00000 -0.00000 2.08013 A58 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A59 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A60 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A61 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 A62 2.10364 0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 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3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D11 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D12 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D13 -3.01427 -0.00000 0.00000 -0.00000 -0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D15 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D16 0.01749 0.00000 0.00000 -0.00000 -0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D18 3.00288 0.00000 0.00000 0.00000 0.00000 3.00289 D19 -0.13769 -0.00000 0.00000 0.00000 0.00000 -0.13769 D20 1.73138 -0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 -0.00000 0.00000 -0.00000 -0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 -0.00000 0.00000 -0.00000 -0.00000 -1.23935 D24 2.93597 0.00000 0.00000 -0.00000 -0.00000 2.93597 D25 0.84663 -0.00000 0.00000 -0.00000 -0.00000 0.84663 D26 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D27 -3.07836 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0.00000 -0.00000 -0.00000 0.12737 D46 -3.00617 -0.00000 0.00000 -0.00000 -0.00000 -3.00617 D47 -1.92978 -0.00000 0.00000 -0.00000 -0.00000 -1.92978 D48 1.21986 -0.00000 0.00000 -0.00000 -0.00000 1.21986 D49 2.26745 -0.00000 0.00000 -0.00000 -0.00000 2.26744 D50 -0.86609 -0.00000 0.00000 -0.00000 -0.00000 -0.86610 D51 -3.05609 -0.00000 0.00000 -0.00000 -0.00000 -3.05609 D52 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D53 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.03258 0.00000 0.00000 -0.00000 -0.00000 3.03258 D55 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D56 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D57 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D58 0.08180 0.00000 0.00000 0.00000 0.00000 0.08180 D59 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D60 -0.06270 -0.00000 0.00000 -0.00000 -0.00000 -0.06270 D61 0.07758 -0.00000 0.00000 0.00000 0.00000 0.07758 D62 -3.12557 -0.00000 0.00000 -0.00000 -0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D64 0.10056 0.00000 0.00000 0.00000 0.00000 0.10057 D65 0.09675 0.00000 0.00000 0.00000 0.00000 0.09675 D66 -2.97876 0.00000 0.00000 0.00000 0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 -0.00000 -0.00000 -0.04155 D68 3.03079 -0.00000 0.00000 -0.00000 -0.00000 3.03079 D69 3.03157 0.00000 0.00000 -0.00000 -0.00000 3.03157 D70 -0.04712 -0.00000 0.00000 -0.00000 -0.00000 -0.04712 D71 0.07609 -0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12353 D73 -3.07340 -0.00000 0.00000 -0.00000 -0.00000 -3.07340 D74 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D76 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D77 -3.10917 -0.00000 0.00000 -0.00000 -0.00000 -3.10918 D78 0.01410 -0.00000 0.00000 -0.00000 -0.00000 0.01410 D79 -2.96710 -0.00000 0.00000 -0.00002 -0.00002 -2.96713 D80 0.17259 -0.00000 0.00000 -0.00002 -0.00002 0.17257 D81 0.19366 -0.00000 0.00000 -0.00003 -0.00003 0.19364 D82 -2.94983 -0.00000 0.00000 -0.00003 -0.00003 -2.94985 D83 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D84 0.02087 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D85 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D86 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D87 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D88 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D89 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D90 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D91 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D92 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 0.00000 0.00000 3.12389 D94 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D97 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D98 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D99 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D100 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D101 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D105 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D106 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.329888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083847 7.408585 1.301454 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790329 6.209167 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178042 15.967688 11 6 0 4.855793 7.563844 1.423997 12 6 0 4.670876 6.022916 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191950 17 6 0 0.638647 8.094484 2.203739 18 6 0 0.638877 9.495156 2.177027 19 6 0 1.427179 10.145330 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215236 6.443641 12.212623 27 6 0 0.857596 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622576 9.153159 12.534086 30 6 0 0.980690 8.665582 11.286989 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574572 5.079715 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023169 10.010608 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460620 5.391818 12.104696 39 1 0 0.812957 6.251908 14.317336 40 1 0 0.390642 10.204678 12.668837 41 1 0 1.034884 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044908 43 1 0 5.000984 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024290 5.449542 4.138074 4.679068 7 N 6.491398 5.100491 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772617 11.586173 11.713422 11.598238 11 C 7.237124 4.943599 4.665110 4.555450 5.105846 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524880 6.629816 4.442438 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353099 6.278001 26 C 4.687197 11.030518 8.429304 7.306326 7.219091 27 C 6.065418 12.208954 9.442361 8.645343 8.545560 28 C 6.766601 12.375463 9.301522 9.129897 9.028254 29 C 6.313870 11.389232 8.105410 8.394263 8.303382 30 C 5.003751 10.120484 6.907148 7.009426 6.932587 31 C 8.190933 13.688706 10.543684 10.554300 10.444385 32 H 8.269704 5.156698 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366892 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097872 8.805083 7.151994 7.071874 39 H 6.757445 13.097914 10.465311 9.435297 9.331051 40 H 7.149426 11.715830 8.245317 9.025123 8.935051 41 H 4.950278 9.396662 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383944 5.632833 12.978980 17 C 4.610844 4.169326 4.327232 6.712183 13.826952 18 C 5.335297 4.362101 4.820892 6.961695 13.814756 19 C 5.412010 3.913242 4.400701 6.210329 12.999960 20 C 4.899347 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957149 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712327 4.831186 27 C 12.596238 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214258 3.511493 30 C 10.768598 9.523149 8.776184 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862065 4.024869 3.517127 5.827883 13.201354 35 H 6.133681 5.251469 5.824785 7.895458 14.509340 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485728 9.398099 4.066490 5.633198 39 H 13.402277 12.556036 11.561419 5.818869 3.484595 40 H 12.634961 11.193339 10.588994 4.856646 3.491354 41 H 10.162362 8.782736 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962573 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641427 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959990 11.785374 9.625552 8.829253 9.615486 29 C 11.995004 10.981004 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155683 3.404454 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415877 9.845812 8.110189 7.328413 8.435420 39 H 13.575857 12.131050 10.206435 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950408 41 H 9.942330 9.061683 6.785467 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542733 5.742094 6.165853 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848750 6.698768 24 C 6.612691 7.740260 8.114281 7.460816 6.338332 25 C 7.918070 8.963326 9.218839 8.503290 7.447993 26 C 9.070624 10.160487 10.505100 9.842204 8.768885 27 C 10.293113 11.323644 11.579129 10.873448 9.851289 28 C 10.502774 11.427552 11.516999 10.733064 9.795337 29 C 9.532315 10.384466 10.362718 9.524616 8.637410 30 C 8.201823 9.107611 9.154040 8.336016 7.386554 31 C 11.862272 12.741435 12.770130 11.966725 11.077666 32 H 4.597017 4.653198 4.852116 4.853544 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368898 8.601694 9.281312 8.861145 7.728432 38 H 9.134983 10.296067 10.773638 10.186375 9.068255 39 H 11.194568 12.254171 12.567262 11.893912 10.855600 40 H 9.929290 10.678609 10.518704 9.629451 8.837174 41 H 7.500184 8.329226 8.265391 7.391335 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282979 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012566 35 H 6.067217 7.165127 9.292807 9.036991 10.083741 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538340 5.256501 5.446301 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852365 11.528232 33 H 9.589485 10.945754 11.504648 10.809025 9.434464 34 H 9.054408 10.332276 10.679863 9.820277 8.468725 35 H 11.375052 12.404990 12.283313 11.103563 9.947072 36 H 6.241207 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245920 9.402228 9.547363 8.565567 7.282977 43 H 7.731387 8.995355 9.398644 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876008 3.505432 0.000000 35 H 13.494640 5.436347 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885843 37 H 6.590164 10.691907 7.331818 7.063744 10.222185 38 H 4.581906 12.432698 9.311405 8.993232 11.677554 39 H 2.669250 14.558626 11.667743 11.168285 13.399969 40 H 2.672855 13.185772 11.440790 10.317024 11.195641 41 H 4.600288 10.766874 8.997358 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494688 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381398 10.315780 8.934382 43 H 3.403370 6.086134 7.641370 9.793963 9.193220 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.7159525715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709863181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127352.chk" B after Tr= 0.000022 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2312 24. Error on total polarization charges = 0.00489 SCF Done: E(RAPFD) = -1753.57459064 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 0.000000005 -0.000000019 2 9 -0.000000483 -0.000000436 0.000000215 3 9 -0.000000702 0.000000199 -0.000000064 4 8 0.000000212 0.000000141 -0.000000048 5 1 0.000000170 -0.000000084 0.000000032 6 7 -0.000000198 0.000000557 -0.000000233 7 7 -0.000000518 0.000000563 -0.000000240 8 7 -0.000000222 0.000000534 -0.000000221 9 7 0.000000139 -0.000000068 0.000000044 10 7 0.000000522 -0.000000503 0.000000201 11 6 -0.000000534 0.000000552 -0.000000244 12 6 -0.000000086 0.000000521 -0.000000260 13 6 -0.000000168 0.000000480 -0.000000225 14 6 -0.000000123 0.000000116 -0.000000070 15 6 -0.000000371 0.000000014 -0.000000021 16 6 -0.000000305 -0.000000164 0.000000082 17 6 -0.000000535 -0.000000262 0.000000155 18 6 -0.000000830 -0.000000326 0.000000153 19 6 -0.000000897 -0.000000143 0.000000058 20 6 -0.000000664 -0.000000021 -0.000000003 21 6 -0.000000070 0.000000083 -0.000000013 22 6 0.000000184 0.000000005 -0.000000017 23 6 0.000000667 -0.000000107 0.000000042 24 6 0.000000432 -0.000000097 0.000000001 25 6 0.000000449 -0.000000200 0.000000097 26 6 0.000000724 -0.000000196 0.000000102 27 6 0.000000763 -0.000000304 0.000000104 28 6 0.000000489 -0.000000361 0.000000140 29 6 0.000000198 -0.000000333 0.000000134 30 6 0.000000180 -0.000000253 0.000000115 31 6 0.000000493 -0.000000413 0.000000220 32 1 -0.000000699 0.000000594 -0.000000256 33 1 0.000000184 0.000000496 -0.000000236 34 1 -0.000000084 -0.000000164 0.000000075 35 1 -0.000000990 -0.000000428 0.000000212 36 1 -0.000000293 0.000000088 -0.000000034 37 1 0.000000897 -0.000000130 0.000000047 38 1 0.000000940 -0.000000161 0.000000062 39 1 0.000000965 -0.000000296 0.000000128 40 1 -0.000000005 -0.000000377 0.000000178 41 1 -0.000000033 -0.000000241 0.000000111 42 1 -0.000000363 0.000000539 -0.000000230 43 1 0.000000029 0.000000580 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000990 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000010 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -3.32D-11 DEPred=-1.33D-12 R= 2.50D+01 Trust test= 2.50D+01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00256 0.00535 0.00616 0.00883 Eigenvalues --- 0.01150 0.01395 0.01520 0.01592 0.01795 Eigenvalues --- 0.01828 0.01888 0.01998 0.02032 0.02062 Eigenvalues --- 0.02065 0.02124 0.02131 0.02149 0.02168 Eigenvalues --- 0.02170 0.02183 0.02196 0.02202 0.02219 Eigenvalues --- 0.02285 0.02321 0.02363 0.02449 0.02483 Eigenvalues --- 0.02498 0.03510 0.04578 0.05315 0.05520 Eigenvalues --- 0.05715 0.06286 0.06312 0.07192 0.07538 Eigenvalues --- 0.08161 0.08303 0.09361 0.12654 0.14045 Eigenvalues --- 0.15120 0.15549 0.15859 0.15911 0.15979 Eigenvalues --- 0.15998 0.16008 0.16026 0.16039 0.16140 Eigenvalues --- 0.16561 0.16665 0.19612 0.21554 0.22032 Eigenvalues --- 0.22965 0.23202 0.23281 0.23635 0.23696 Eigenvalues --- 0.24021 0.24555 0.24883 0.24936 0.24945 Eigenvalues --- 0.25168 0.25328 0.25883 0.26083 0.26169 Eigenvalues --- 0.27889 0.31805 0.33157 0.33923 0.34402 Eigenvalues --- 0.34583 0.34926 0.35116 0.35273 0.35304 Eigenvalues --- 0.35317 0.35420 0.35473 0.35536 0.35853 Eigenvalues --- 0.36051 0.36117 0.36747 0.37381 0.40095 Eigenvalues --- 0.40997 0.41233 0.41857 0.42276 0.42546 Eigenvalues --- 0.43299 0.44049 0.45011 0.45348 0.45679 Eigenvalues --- 0.45823 0.46181 0.46636 0.47124 0.48655 Eigenvalues --- 0.48805 0.51258 0.52007 0.52312 0.53146 Eigenvalues --- 0.54029 0.54314 0.54662 0.56022 0.57374 Eigenvalues --- 0.60385 0.67443 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.03336417D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87285728D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 0.00000 0.00000 0.00000 0.00000 3.36621 R2 3.20595 0.00000 0.00000 0.00000 0.00000 3.20595 R3 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R4 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.67047 -0.00000 0.00000 -0.00000 -0.00000 2.67047 R7 2.56923 -0.00000 0.00000 -0.00000 -0.00000 2.56923 R8 2.49095 -0.00000 0.00000 -0.00000 -0.00000 2.49095 R9 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R10 2.49424 -0.00000 0.00000 -0.00000 -0.00000 2.49424 R11 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R12 2.71624 -0.00000 0.00000 -0.00000 -0.00000 2.71624 R13 2.52969 0.00000 0.00000 0.00000 0.00000 2.52969 R14 2.53925 -0.00000 0.00000 -0.00000 -0.00000 2.53925 R15 2.19703 -0.00000 0.00000 -0.00000 -0.00000 2.19703 R16 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R19 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.96187 0.00000 0.00000 0.00000 0.00000 2.96187 R22 2.78389 0.00000 0.00000 0.00000 0.00000 2.78389 R23 2.64059 -0.00000 0.00000 -0.00000 -0.00000 2.64059 R24 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R25 2.62521 -0.00000 0.00000 0.00000 0.00000 2.62521 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.64737 -0.00000 0.00000 -0.00000 -0.00000 2.64737 R28 2.59642 -0.00000 0.00000 0.00000 0.00000 2.59642 R29 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R30 2.57838 0.00000 0.00000 0.00000 0.00000 2.57838 R31 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R32 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R33 2.63882 0.00000 0.00000 -0.00000 -0.00000 2.63882 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77752 0.00000 0.00000 -0.00000 -0.00000 2.77752 R36 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R37 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R38 2.62017 -0.00000 0.00000 0.00000 0.00000 2.62017 R39 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R40 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R41 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R42 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R43 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R44 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R45 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A1 1.55070 -0.00000 0.00000 -0.00000 -0.00000 1.55070 A2 1.89330 -0.00000 0.00000 -0.00000 -0.00000 1.89330 A3 1.78643 0.00000 0.00000 0.00000 0.00000 1.78643 A4 1.78332 -0.00000 0.00000 -0.00000 -0.00000 1.78332 A5 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A6 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A7 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01306 0.00000 0.00000 0.00000 0.00000 2.01306 A10 2.14987 -0.00000 0.00000 0.00000 0.00000 2.14987 A11 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A12 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A15 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91924 A18 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A19 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88775 A20 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A23 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A24 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A25 1.96186 -0.00000 0.00000 -0.00000 -0.00000 1.96186 A26 1.86493 0.00000 0.00000 0.00000 0.00000 1.86493 A27 2.08466 0.00000 0.00000 -0.00000 -0.00000 2.08466 A28 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A29 2.07722 -0.00000 0.00000 0.00000 0.00000 2.07722 A30 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A31 2.12976 0.00000 0.00000 -0.00000 -0.00000 2.12976 A32 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A33 2.07107 -0.00000 0.00000 -0.00000 -0.00000 2.07107 A34 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A35 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A36 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A37 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.13745 -0.00000 0.00000 0.00000 0.00000 2.13745 A40 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 A41 2.11494 -0.00000 0.00000 -0.00000 -0.00000 2.11494 A42 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A43 2.22490 -0.00000 0.00000 -0.00000 -0.00000 2.22489 A44 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A45 2.00967 0.00000 0.00000 0.00000 0.00000 2.00967 A46 1.96568 0.00000 0.00000 0.00000 0.00000 1.96568 A47 2.19448 -0.00000 0.00000 -0.00000 -0.00000 2.19448 A48 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A49 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A50 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A51 2.23252 0.00000 0.00000 -0.00000 -0.00000 2.23252 A52 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A53 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A54 2.18771 -0.00000 0.00000 -0.00000 -0.00000 2.18771 A55 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08013 -0.00000 0.00000 0.00000 0.00000 2.08013 A58 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A59 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A60 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A61 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08915 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A64 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A65 2.09189 -0.00000 0.00000 -0.00000 -0.00000 2.09189 A66 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A67 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A70 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A71 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A74 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D1 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08250 -0.00000 0.00000 -0.00000 -0.00000 3.08250 D3 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D4 3.11872 0.00000 0.00000 -0.00000 -0.00000 3.11872 D5 -2.88742 0.00000 0.00000 -0.00000 -0.00000 -2.88742 D6 -0.83159 -0.00000 0.00000 -0.00000 -0.00000 -0.83160 D7 1.26134 0.00000 0.00000 -0.00000 -0.00000 1.26134 D8 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D9 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D10 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D11 3.12767 -0.00000 0.00000 0.00000 0.00000 3.12767 D12 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D13 -3.01427 0.00000 0.00000 0.00000 0.00000 -3.01427 D14 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D15 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D16 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D17 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D18 3.00289 0.00000 0.00000 -0.00000 -0.00000 3.00288 D19 -0.13769 -0.00000 0.00000 -0.00000 -0.00000 -0.13769 D20 1.73138 0.00000 0.00000 -0.00000 -0.00000 1.73138 D21 -0.37649 0.00000 0.00000 0.00000 0.00000 -0.37649 D22 -2.46583 -0.00000 0.00000 -0.00000 -0.00000 -2.46583 D23 -1.23935 0.00000 0.00000 0.00000 0.00000 -1.23935 D24 2.93597 0.00000 0.00000 0.00000 0.00000 2.93597 D25 0.84663 0.00000 0.00000 0.00000 0.00000 0.84663 D26 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D27 -3.07836 0.00000 0.00000 0.00000 0.00000 -3.07836 D28 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D31 -0.87874 -0.00000 0.00000 0.00000 0.00000 -0.87874 D32 -2.94282 -0.00000 0.00000 -0.00000 -0.00000 -2.94283 D33 -2.99603 0.00000 0.00000 0.00000 0.00000 -2.99603 D34 1.20104 0.00000 0.00000 0.00000 0.00000 1.20104 D35 -0.86305 -0.00000 0.00000 -0.00000 -0.00000 -0.86305 D36 -0.89741 0.00000 0.00000 -0.00000 -0.00000 -0.89741 D37 -2.98353 0.00000 0.00000 0.00000 0.00000 -2.98353 D38 1.23557 -0.00000 0.00000 -0.00000 -0.00000 1.23557 D39 -0.09132 0.00000 0.00000 -0.00000 -0.00000 -0.09132 D40 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D41 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 D42 -1.10618 0.00000 0.00000 -0.00000 -0.00000 -1.10618 D43 -2.23924 -0.00000 0.00000 -0.00000 -0.00000 -2.23924 D44 1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.12737 0.00000 0.00000 0.00000 0.00000 0.12738 D46 -3.00617 0.00000 0.00000 0.00000 0.00000 -3.00617 D47 -1.92978 0.00000 0.00000 0.00001 0.00001 -1.92978 D48 1.21986 0.00000 0.00000 0.00000 0.00000 1.21986 D49 2.26744 0.00000 0.00000 0.00001 0.00001 2.26745 D50 -0.86610 0.00000 0.00000 0.00000 0.00000 -0.86609 D51 -3.05609 0.00000 0.00000 0.00000 0.00000 -3.05609 D52 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.03258 -0.00000 0.00000 0.00000 0.00000 3.03258 D55 0.02808 -0.00000 0.00000 -0.00000 -0.00000 0.02808 D56 3.10837 -0.00000 0.00000 -0.00000 -0.00000 3.10837 D57 -2.99849 0.00000 0.00000 -0.00000 -0.00000 -2.99849 D58 0.08180 -0.00000 0.00000 -0.00000 -0.00000 0.08180 D59 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D60 -0.06270 0.00000 0.00000 0.00000 0.00000 -0.06270 D61 0.07758 0.00000 0.00000 -0.00000 -0.00000 0.07758 D62 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D63 -3.10712 -0.00000 0.00000 -0.00000 -0.00000 -3.10712 D64 0.10057 -0.00000 0.00000 -0.00000 -0.00000 0.10056 D65 0.09675 -0.00000 0.00000 -0.00000 -0.00000 0.09674 D66 -2.97876 -0.00000 0.00000 -0.00000 -0.00000 -2.97876 D67 -0.04155 0.00000 0.00000 0.00000 0.00000 -0.04155 D68 3.03079 0.00000 0.00000 0.00000 0.00000 3.03079 D69 3.03157 -0.00000 0.00000 0.00000 0.00000 3.03157 D70 -0.04712 0.00000 0.00000 0.00000 0.00000 -0.04712 D71 0.07609 0.00000 0.00000 -0.00000 -0.00000 0.07609 D72 -3.12353 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D73 -3.07340 0.00000 0.00000 0.00000 0.00000 -3.07340 D74 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D75 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D76 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D77 -3.10918 0.00000 0.00000 0.00000 0.00000 -3.10917 D78 0.01410 0.00000 0.00000 0.00000 0.00000 0.01410 D79 -2.96713 0.00000 0.00000 0.00003 0.00003 -2.96709 D80 0.17257 0.00000 0.00000 0.00003 0.00003 0.17260 D81 0.19364 0.00000 0.00000 0.00004 0.00004 0.19367 D82 -2.94985 0.00000 0.00000 0.00004 0.00004 -2.94982 D83 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D84 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D85 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D86 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D87 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D88 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D89 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D90 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D91 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D92 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D93 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12389 D94 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D97 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D98 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D99 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D100 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D101 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D102 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D103 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D105 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D106 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.654676D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7813 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6965 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3441 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3635 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4132 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3596 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3182 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3483 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4374 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3387 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3437 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1626 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5473 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0881 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0931 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5674 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4732 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3956 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4009 -DE/DX = 0.0 ! ! R28 R(18,19) 1.374 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3644 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3862 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0845 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3964 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4698 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4024 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3865 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0854 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0851 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4021 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4301 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0852 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0848 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8483 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.4783 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3552 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.1768 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7818 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5824 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.0418 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1811 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3399 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1783 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.48 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3378 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0986 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5636 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.798 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6694 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9645 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3616 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1601 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8903 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7944 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5583 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2796 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.9907 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.4061 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.8527 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4421 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.2164 -DE/DX = 0.0 ! ! A29 A(16,15,20) 119.0159 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2604 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.0261 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5529 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6638 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.835 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.4075 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.4175 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.0268 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.4393 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.4669 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.6018 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.1773 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.1253 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.4771 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.376 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1455 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6254 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7346 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5677 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5369 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5372 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9138 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8028 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8423 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3467 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6409 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1764 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1826 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6536 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5434 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7972 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6994 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.5296 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7703 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1095 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8563 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.034 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7299 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7532 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.5168 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6234 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9006 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4759 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9265 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9682 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3166 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6143 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1378 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.6894 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.4372 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.6471 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.2695 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2491 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7736 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.736 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2025 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7728 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.7049 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3243 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2091 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0021 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.9397 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.0526 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.8892 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.2006 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.5712 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.2816 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.0095 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.2187 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5084 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6992 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.3769 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8258 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8388 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1776 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.3481 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.6115 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6599 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.8144 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.449 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.4177 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.9434 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7932 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.2323 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6144 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.0025 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.3795 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2991 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3188 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2981 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2406 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.5682 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.8931 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.9153 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.6235 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.1009 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.2257 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5724 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.7542 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.6089 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.0966 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.8007 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.687 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9344 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5926 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.4449 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.0821 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0246 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.7619 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.5431 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.6704 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3806 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.6515 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.6961 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.6995 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.3599 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9654 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0926 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5821 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5772 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5275 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.1424 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.8079 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -170.0019 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 9.8894 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 11.0966 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -169.0121 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.6882 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.1959 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.4205 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.6954 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7102 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.2046 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.3958 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.6894 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1456 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8372 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 178.9855 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.7061 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1591 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9901 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.535 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.3159 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1834 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9089 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.966 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0583 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0967 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9899 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8103 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.1031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083847 7.408585 1.301454 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790329 6.209167 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178042 15.967688 11 6 0 4.855793 7.563844 1.423997 12 6 0 4.670876 6.022916 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191950 17 6 0 0.638647 8.094484 2.203739 18 6 0 0.638877 9.495156 2.177027 19 6 0 1.427179 10.145330 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215236 6.443641 12.212623 27 6 0 0.857596 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622576 9.153159 12.534086 30 6 0 0.980690 8.665582 11.286989 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574572 5.079715 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023169 10.010608 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460620 5.391818 12.104696 39 1 0 0.812957 6.251908 14.317336 40 1 0 0.390642 10.204678 12.668837 41 1 0 1.034884 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044908 43 1 0 5.000984 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966543 0.000000 6 N 6.825981 5.024290 5.449542 4.138074 4.679068 7 N 6.491398 5.100491 3.470616 3.998482 4.632645 8 N 5.317810 5.237394 3.644847 2.866386 3.636324 9 N 2.607648 7.746685 4.761307 4.199634 4.222802 10 N 9.350053 14.772617 11.586173 11.713422 11.598238 11 C 7.237124 4.943599 4.665110 4.555450 5.105846 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739335 3.002985 2.346841 3.194427 14 C 3.335856 4.911094 2.864435 1.413153 1.948594 15 C 4.568787 3.624087 2.372494 2.466033 2.536468 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375444 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766118 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863966 2.956004 23 C 1.696514 8.524880 6.629816 4.442438 4.359704 24 C 2.562703 8.665302 6.088161 4.896625 4.846888 25 C 3.993159 9.902537 7.084263 6.353099 6.278001 26 C 4.687197 11.030518 8.429304 7.306326 7.219091 27 C 6.065418 12.208954 9.442361 8.645343 8.545560 28 C 6.766601 12.375463 9.301522 9.129897 9.028254 29 C 6.313870 11.389232 8.105410 8.394263 8.303382 30 C 5.003751 10.120484 6.907148 7.009426 6.932587 31 C 8.190933 13.688706 10.543684 10.554300 10.444385 32 H 8.269704 5.156698 5.204178 5.567089 6.051172 33 H 5.038789 5.591036 5.505776 2.686180 3.366892 34 H 4.796664 2.563223 4.533533 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217521 3.379474 3.629879 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398594 11.097872 8.805083 7.151994 7.071874 39 H 6.757445 13.097914 10.465311 9.435297 9.331051 40 H 7.149426 11.715830 8.245317 9.025123 8.935051 41 H 4.950278 9.396662 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366401 3.300646 4.063061 43 H 3.913204 6.610166 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544104 14.298456 13.535385 7.600310 0.000000 11 C 1.359576 1.319895 2.078719 7.937943 15.453432 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586232 2.422630 1.437373 4.685478 12.125964 14 C 4.250524 3.337090 2.457520 3.772842 11.363522 15 C 4.217154 3.140808 2.837848 4.670258 12.080822 16 C 4.034570 3.626498 3.383944 5.632833 12.978980 17 C 4.610844 4.169326 4.327232 6.712183 13.826952 18 C 5.335297 4.362101 4.820892 6.961695 13.814756 19 C 5.412010 3.913242 4.400701 6.210329 12.999960 20 C 4.899347 3.272983 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756134 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476238 7.957149 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272617 9.277848 8.369645 2.435455 5.388488 26 C 11.277932 10.434708 9.440933 3.712327 4.831186 27 C 12.596238 11.653720 10.710037 4.854142 3.507450 28 C 12.995054 11.841304 11.022352 5.056574 2.592704 29 C 12.139661 10.840683 10.125595 4.214258 3.511493 30 C 10.768598 9.523149 8.776184 2.830228 4.833904 31 C 14.398980 13.189934 12.404236 6.454675 1.162617 32 H 2.150836 2.097938 3.120580 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617845 14.083701 34 H 3.862065 4.024869 3.517127 5.827883 13.201354 35 H 6.133681 5.251469 5.824785 7.895458 14.509340 36 H 6.190329 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696734 3.344740 7.698456 38 H 11.127169 10.485728 9.398099 4.066490 5.633198 39 H 13.402277 12.556036 11.561419 5.818869 3.484595 40 H 12.634961 11.193339 10.588994 4.856646 3.491354 41 H 10.162362 8.782736 8.145449 2.467471 5.656102 42 H 4.210577 2.492612 2.049219 4.764986 11.966585 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455167 2.515035 0.000000 14 C 4.232409 3.200958 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567352 0.000000 16 C 3.962573 3.643651 3.527633 2.561685 1.397339 17 C 4.321331 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803364 19 C 4.605806 5.252873 4.377106 3.836530 2.391772 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473170 2.442461 22 C 6.767766 5.515050 3.578955 2.564514 3.640912 23 C 8.806896 7.218519 5.641427 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792464 25 C 10.328738 9.050333 7.007735 6.153478 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703047 11.343873 9.339622 8.545739 9.479459 28 C 12.959990 11.785374 9.625552 8.829253 9.615486 29 C 11.995004 10.981004 8.733575 7.926247 8.588408 30 C 10.654054 9.608267 7.394730 6.553236 7.256775 31 C 14.330735 13.194679 10.999236 10.223307 10.967824 32 H 1.081141 3.129632 4.441707 5.180737 4.658634 33 H 3.146711 1.079714 2.845707 3.321752 3.996809 34 H 4.155683 3.404454 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454144 3.887051 36 H 5.843322 5.217541 2.930564 2.194421 2.681881 37 H 9.654531 7.955486 6.557269 5.689066 6.847420 38 H 11.415877 9.845812 8.110189 7.328413 8.435420 39 H 13.575857 12.131050 10.206435 9.435259 10.422347 40 H 12.383780 11.525597 9.208669 8.423840 8.950408 41 H 9.942330 9.061683 6.785467 5.939901 6.499672 42 H 3.744548 3.338443 1.088057 2.179313 2.842149 43 H 4.130827 2.793133 1.093119 2.154809 3.473612 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406641 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728973 5.031892 4.286617 3.005126 22 C 4.542733 5.742094 6.165853 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848750 6.698768 24 C 6.612691 7.740260 8.114281 7.460816 6.338332 25 C 7.918070 8.963326 9.218839 8.503290 7.447993 26 C 9.070624 10.160487 10.505100 9.842204 8.768885 27 C 10.293113 11.323644 11.579129 10.873448 9.851289 28 C 10.502774 11.427552 11.516999 10.733064 9.795337 29 C 9.532315 10.384466 10.362718 9.524616 8.637410 30 C 8.201823 9.107611 9.154040 8.336016 7.386554 31 C 11.862272 12.741435 12.770130 11.966725 11.077666 32 H 4.597017 4.653198 4.852116 4.853544 4.740926 33 H 3.998330 5.085275 6.027159 5.968574 5.071240 34 H 1.083430 2.131310 3.400737 3.841769 3.402636 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910913 4.905587 3.932127 2.699608 37 H 7.368898 8.601694 9.281312 8.861145 7.728432 38 H 9.134983 10.296067 10.773638 10.186375 9.068255 39 H 11.194568 12.254171 12.567262 11.893912 10.855600 40 H 9.929290 10.678609 10.518704 9.629451 8.837174 41 H 7.500184 8.329226 8.265391 7.391335 6.490449 42 H 4.044321 4.998009 5.092086 4.169039 2.930749 43 H 4.379762 5.607717 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386185 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603002 2.546573 1.469802 0.000000 26 C 6.020967 4.729140 3.021943 2.507408 1.401804 27 C 7.218281 5.986022 4.404789 3.777129 2.422696 28 C 7.412612 6.328983 5.211875 4.265363 2.795789 29 C 6.469649 5.544525 4.959175 3.756523 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402384 31 C 8.791733 7.742948 6.616579 5.695428 4.225874 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648790 5.306279 6.699940 7.282979 8.733575 34 H 3.892986 4.636604 6.310902 6.641689 8.012566 35 H 6.067217 7.165127 9.292807 9.036991 10.083741 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499157 1.081857 2.230908 2.931940 38 H 6.199340 4.841625 2.722700 2.742881 2.165585 39 H 8.154909 6.878246 5.066317 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408401 41 H 4.473332 3.765976 4.049547 2.664149 2.147983 42 H 2.697412 3.880049 6.081438 5.890119 7.081463 43 H 2.828948 3.538340 5.256501 5.446301 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386533 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429589 1.402098 0.000000 30 C 2.418436 2.792712 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453205 3.719054 32 H 12.422086 13.663956 13.865459 12.852365 11.528232 33 H 9.589485 10.945754 11.504648 10.809025 9.434464 34 H 9.054408 10.332276 10.679863 9.820277 8.468725 35 H 11.375052 12.404990 12.283313 11.103563 9.947072 36 H 6.241207 7.311721 7.303596 6.217303 4.921495 37 H 2.892099 4.220926 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151374 1.085084 2.157074 3.410788 3.877751 40 H 3.877305 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245920 9.402228 9.547363 8.565567 7.282977 43 H 7.731387 8.995355 9.398644 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926467 4.161934 0.000000 34 H 12.066838 4.876008 3.505432 0.000000 35 H 13.494640 5.436347 6.991742 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885843 37 H 6.590164 10.691907 7.331818 7.063744 10.222185 38 H 4.581906 12.432698 9.311405 8.993232 11.677554 39 H 2.669250 14.558626 11.667743 11.168285 13.399969 40 H 2.672855 13.185772 11.440790 10.317024 11.195641 41 H 4.600288 10.766874 8.997358 7.879582 9.036738 42 H 10.871582 4.586750 3.835744 4.494688 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549327 0.000000 38 H 6.589299 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547356 6.311442 4.962533 4.303520 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487304 42 H 2.700718 7.058689 8.381398 10.315780 8.934382 43 H 3.403370 6.086134 7.641370 9.793963 9.193220 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410380 0.0578757 0.0550334 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04263 -24.75967 -24.75941 -19.24335 -14.46523 Alpha occ. eigenvalues -- -14.40778 -14.39466 -14.38156 -14.36277 -10.32958 Alpha occ. eigenvalues -- -10.31789 -10.30651 -10.30088 -10.29552 -10.29119 Alpha occ. eigenvalues -- -10.27852 -10.27756 -10.27691 -10.27571 -10.26480 Alpha occ. eigenvalues -- -10.26464 -10.25882 -10.25540 -10.25513 -10.25331 Alpha occ. eigenvalues -- -10.25195 -10.24555 -10.23456 -10.22910 -10.21634 Alpha occ. eigenvalues -- -8.05794 -6.00429 -6.00064 -5.99826 -1.24696 Alpha occ. eigenvalues -- -1.24121 -1.11131 -1.09925 -1.02433 -0.93720 Alpha occ. eigenvalues -- -0.93254 -0.91153 -0.89587 -0.87071 -0.85812 Alpha occ. eigenvalues -- -0.85670 -0.82939 -0.79838 -0.79568 -0.77110 Alpha occ. eigenvalues -- -0.76339 -0.73978 -0.69152 -0.68111 -0.65522 Alpha occ. eigenvalues -- -0.65074 -0.63609 -0.63019 -0.62089 -0.60930 Alpha occ. eigenvalues -- -0.59670 -0.58758 -0.56994 -0.56218 -0.55195 Alpha occ. eigenvalues -- -0.54291 -0.53434 -0.52143 -0.51572 -0.51022 Alpha occ. eigenvalues -- -0.49681 -0.48484 -0.48017 -0.47670 -0.47263 Alpha occ. eigenvalues -- -0.46850 -0.46148 -0.45731 -0.45001 -0.44957 Alpha occ. eigenvalues -- -0.44139 -0.43927 -0.43393 -0.42918 -0.42631 Alpha occ. eigenvalues -- -0.42003 -0.40348 -0.40098 -0.38912 -0.38781 Alpha occ. eigenvalues -- -0.37953 -0.37837 -0.37520 -0.36394 -0.35069 Alpha occ. eigenvalues -- -0.34207 -0.33778 -0.33636 -0.32712 -0.32077 Alpha occ. eigenvalues -- -0.30195 -0.29485 -0.28869 -0.27820 -0.27275 Alpha occ. eigenvalues -- -0.26908 -0.24764 -0.19720 Alpha virt. eigenvalues -- -0.16118 -0.07996 -0.03354 -0.02266 -0.00580 Alpha virt. eigenvalues -- -0.00060 0.00626 0.00820 0.02895 0.03116 Alpha virt. eigenvalues -- 0.05355 0.05943 0.07596 0.09526 0.09710 Alpha virt. eigenvalues -- 0.10214 0.11025 0.12026 0.13482 0.13803 Alpha virt. eigenvalues -- 0.14232 0.14704 0.15284 0.16000 0.16386 Alpha virt. eigenvalues -- 0.16913 0.17138 0.17373 0.18026 0.18707 Alpha virt. eigenvalues -- 0.19339 0.19795 0.20254 0.21478 0.21960 Alpha virt. eigenvalues -- 0.22943 0.23358 0.24639 0.25273 0.26442 Alpha virt. eigenvalues -- 0.26872 0.28054 0.28928 0.29474 0.30726 Alpha virt. eigenvalues -- 0.31687 0.32507 0.33588 0.34315 0.34745 Alpha virt. eigenvalues -- 0.35646 0.36461 0.38101 0.39687 0.40033 Alpha virt. eigenvalues -- 0.40827 0.43338 0.43975 0.44696 0.46289 Alpha virt. eigenvalues -- 0.47214 0.48193 0.49136 0.49181 0.49668 Alpha virt. eigenvalues -- 0.50229 0.50930 0.52023 0.52598 0.52891 Alpha virt. eigenvalues -- 0.53317 0.53511 0.54162 0.54489 0.55416 Alpha virt. eigenvalues -- 0.55769 0.56153 0.56803 0.57054 0.57285 Alpha virt. eigenvalues -- 0.58180 0.58791 0.59155 0.59603 0.59760 Alpha virt. eigenvalues -- 0.60859 0.61172 0.61845 0.62189 0.62525 Alpha virt. eigenvalues -- 0.63610 0.64040 0.64806 0.65930 0.66253 Alpha virt. eigenvalues -- 0.66349 0.66570 0.66686 0.67307 0.68113 Alpha virt. eigenvalues -- 0.70129 0.70385 0.70947 0.71354 0.72246 Alpha virt. eigenvalues -- 0.72329 0.72467 0.73435 0.74438 0.75610 Alpha virt. eigenvalues -- 0.76368 0.76816 0.77146 0.77322 0.78188 Alpha virt. eigenvalues -- 0.78440 0.78593 0.79552 0.79832 0.80789 Alpha virt. eigenvalues -- 0.81737 0.82366 0.82745 0.83094 0.83941 Alpha virt. eigenvalues -- 0.84335 0.84604 0.85137 0.85960 0.86357 Alpha virt. eigenvalues -- 0.86688 0.87447 0.88057 0.88107 0.88546 Alpha virt. eigenvalues -- 0.89608 0.89811 0.90309 0.91102 0.92305 Alpha virt. eigenvalues -- 0.92494 0.93325 0.94205 0.94859 0.95725 Alpha virt. eigenvalues -- 0.97287 0.98411 0.98505 1.00034 1.00939 Alpha virt. eigenvalues -- 1.01591 1.02426 1.03896 1.04808 1.05936 Alpha virt. eigenvalues -- 1.06860 1.09731 1.10019 1.10617 1.12371 Alpha virt. eigenvalues -- 1.12875 1.14972 1.15757 1.16335 1.17753 Alpha virt. eigenvalues -- 1.18898 1.20866 1.21248 1.21858 1.22355 Alpha virt. eigenvalues -- 1.22457 1.23902 1.24455 1.24946 1.26576 Alpha virt. eigenvalues -- 1.26813 1.28719 1.29542 1.30150 1.31347 Alpha virt. eigenvalues -- 1.31663 1.33004 1.34607 1.35116 1.35446 Alpha virt. eigenvalues -- 1.35787 1.36369 1.36767 1.37481 1.38135 Alpha virt. eigenvalues -- 1.38616 1.39996 1.40737 1.41941 1.42793 Alpha virt. eigenvalues -- 1.43267 1.43863 1.45492 1.46662 1.46835 Alpha virt. eigenvalues -- 1.47263 1.48458 1.49440 1.49737 1.50414 Alpha virt. eigenvalues -- 1.51762 1.52051 1.52959 1.53978 1.56380 Alpha virt. eigenvalues -- 1.57673 1.58982 1.61446 1.62205 1.63560 Alpha virt. eigenvalues -- 1.66204 1.66450 1.68228 1.69864 1.71435 Alpha virt. eigenvalues -- 1.72097 1.74270 1.75416 1.76009 1.76723 Alpha virt. eigenvalues -- 1.76857 1.77942 1.78864 1.79414 1.80320 Alpha virt. eigenvalues -- 1.81425 1.81830 1.82900 1.83483 1.84374 Alpha virt. eigenvalues -- 1.84967 1.86691 1.87637 1.88015 1.88409 Alpha virt. eigenvalues -- 1.88923 1.90460 1.90907 1.91552 1.91661 Alpha virt. eigenvalues -- 1.92545 1.92811 1.94258 1.95391 1.95559 Alpha virt. eigenvalues -- 1.95711 1.96395 1.97057 1.98042 1.99294 Alpha virt. eigenvalues -- 1.99865 2.00869 2.01894 2.02250 2.02922 Alpha virt. eigenvalues -- 2.04191 2.05139 2.05535 2.05783 2.06629 Alpha virt. eigenvalues -- 2.07993 2.08833 2.09767 2.10297 2.10676 Alpha virt. eigenvalues -- 2.12569 2.13496 2.14901 2.16299 2.16774 Alpha virt. eigenvalues -- 2.19004 2.19806 2.21400 2.22419 2.24000 Alpha virt. eigenvalues -- 2.24059 2.25237 2.26104 2.27107 2.27462 Alpha virt. eigenvalues -- 2.28230 2.30046 2.30535 2.30922 2.31567 Alpha virt. eigenvalues -- 2.32062 2.32533 2.34557 2.35889 2.36383 Alpha virt. eigenvalues -- 2.37599 2.38194 2.38347 2.39220 2.39685 Alpha virt. eigenvalues -- 2.40908 2.42242 2.43317 2.43935 2.44664 Alpha virt. eigenvalues -- 2.46634 2.47121 2.47750 2.48789 2.49514 Alpha virt. eigenvalues -- 2.50001 2.50955 2.51680 2.52611 2.52840 Alpha virt. eigenvalues -- 2.54463 2.55144 2.56473 2.57646 2.59364 Alpha virt. eigenvalues -- 2.59932 2.60517 2.61313 2.62863 2.63437 Alpha virt. eigenvalues -- 2.63625 2.63699 2.64191 2.65041 2.66199 Alpha virt. eigenvalues -- 2.67393 2.67630 2.69596 2.70132 2.70573 Alpha virt. eigenvalues -- 2.71682 2.74079 2.76478 2.76801 2.78472 Alpha virt. eigenvalues -- 2.80170 2.82292 2.82376 2.82971 2.83139 Alpha virt. eigenvalues -- 2.84537 2.87263 2.88780 2.90452 2.93435 Alpha virt. eigenvalues -- 2.95266 2.95695 2.97111 2.98755 3.04123 Alpha virt. eigenvalues -- 3.04237 3.06540 3.07474 3.08932 3.12721 Alpha virt. eigenvalues -- 3.14651 3.16266 3.18456 3.18665 3.21244 Alpha virt. eigenvalues -- 3.24447 3.26319 3.30124 3.32822 3.35286 Alpha virt. eigenvalues -- 3.38410 3.40694 3.41810 3.43350 3.44526 Alpha virt. eigenvalues -- 3.49221 3.50977 3.51387 3.57594 3.67375 Alpha virt. eigenvalues -- 3.82314 3.83111 3.94589 4.04148 4.05370 Alpha virt. eigenvalues -- 4.05990 4.10623 4.11958 4.12923 4.14930 Alpha virt. eigenvalues -- 4.15672 4.17659 4.18798 4.22718 4.26037 Alpha virt. eigenvalues -- 4.29078 4.33648 4.34427 4.40234 4.41945 Alpha virt. eigenvalues -- 4.42443 4.43421 4.47616 4.53079 4.62627 Alpha virt. eigenvalues -- 4.65726 4.71112 4.79074 4.90414 5.24247 Alpha virt. eigenvalues -- 5.55051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.289418 -0.000000 -0.000003 0.022509 -0.000666 0.000000 2 F -0.000000 9.091892 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.127122 0.000009 0.000001 -0.000000 4 O 0.022509 0.000000 0.000009 8.207771 0.286594 -0.000068 5 H -0.000666 0.000000 0.000001 0.286594 0.389835 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000068 0.000006 6.751621 7 N -0.000000 0.000000 -0.000036 0.000162 0.000003 -0.064638 8 N -0.000029 0.000000 -0.000507 -0.002567 -0.000200 -0.077174 9 N -0.073187 -0.000000 -0.000006 0.000239 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000018 -0.000003 0.000003 0.445680 12 C 0.000006 -0.000000 -0.000013 0.002676 -0.000371 0.507041 13 C -0.000051 0.000000 -0.001885 -0.068111 0.008743 0.005773 14 C -0.002323 -0.000020 -0.002341 0.194142 -0.025810 -0.000077 15 C 0.000869 0.004245 -0.062022 -0.035707 -0.004844 -0.000202 16 C -0.000021 -0.040407 0.002146 -0.004335 0.003739 -0.000505 17 C -0.000008 0.277548 0.000057 0.000953 -0.000031 -0.000083 18 C 0.000001 -0.041868 0.001998 -0.000008 -0.000031 0.000000 19 C -0.000002 0.004027 -0.038928 -0.000085 0.000015 0.000005 20 C -0.000067 0.000063 0.250772 0.002552 0.000432 0.000033 21 C -0.076129 0.000000 -0.002302 -0.055156 -0.003923 -0.000002 22 C 0.262240 0.000000 0.000807 -0.007903 0.001393 0.000000 23 C 0.296549 0.000000 0.000000 0.000600 -0.000162 0.000000 24 C -0.075059 0.000000 -0.000000 0.000026 -0.000002 -0.000000 25 C 0.001946 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000152 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000146 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042245 33 H 0.000028 0.000000 0.000000 0.004843 -0.000184 -0.030185 34 H -0.000062 -0.000780 -0.000013 0.008318 0.000642 0.000087 35 H -0.000000 0.000030 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004338 -0.000000 0.018061 0.002651 -0.000036 -0.000000 37 H -0.028192 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000005 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000094 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.011631 0.002848 -0.000207 -0.000175 43 H 0.000955 -0.000000 0.000139 -0.001605 -0.000300 0.000081 7 8 9 10 11 12 1 S -0.000000 -0.000029 -0.073187 -0.000000 -0.000000 0.000006 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000004 -0.000000 3 F -0.000036 -0.000507 -0.000006 0.000000 0.000018 -0.000013 4 O 0.000162 -0.002567 0.000239 0.000000 -0.000003 0.002676 5 H 0.000003 -0.000200 0.000002 0.000000 0.000003 -0.000371 6 N -0.064638 -0.077174 -0.000000 0.000000 0.445680 0.507041 7 N 6.798040 0.272550 -0.000000 0.000000 0.461805 -0.103505 8 N 0.272550 6.773437 0.000000 0.000000 -0.112954 0.361977 9 N -0.000000 0.000000 6.939802 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.721506 0.000000 0.000000 11 C 0.461805 -0.112954 0.000000 0.000000 4.715186 -0.125017 12 C -0.103505 0.361977 0.000000 0.000000 -0.125017 4.718475 13 C -0.053846 0.238912 -0.000022 0.000000 0.009672 -0.043763 14 C -0.002797 -0.045712 0.002738 -0.000000 -0.000074 -0.001751 15 C 0.000202 -0.011323 -0.000073 -0.000000 0.000485 -0.000190 16 C -0.001312 0.004316 0.000000 0.000000 0.000544 0.003161 17 C 0.000242 -0.000244 -0.000000 0.000000 0.000526 -0.000027 18 C -0.000186 0.000060 0.000000 0.000000 0.000025 0.000005 19 C 0.000103 -0.000327 -0.000001 0.000000 0.000009 -0.000038 20 C 0.003957 -0.002703 -0.000020 0.000000 0.000001 -0.000017 21 C -0.000143 0.005116 -0.049865 0.000000 -0.000008 0.000334 22 C -0.000001 -0.000016 0.378427 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.111177 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.459022 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.065149 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004922 -0.000087 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000122 -0.000135 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.096310 0.000000 0.000000 29 C -0.000000 0.000000 0.000634 -0.000063 0.000000 -0.000000 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24 C -0.007002 -0.010367 -0.000167 -0.000160 -0.011120 0.000000 25 C -0.004668 -0.036261 0.002632 0.002732 -0.037809 0.000000 26 C 0.002411 0.371902 -0.029067 0.000492 0.004340 0.000000 27 C 0.000065 -0.031259 0.378848 0.003923 0.000461 -0.000000 28 C 0.000001 0.003368 -0.037337 -0.038509 0.003346 0.000000 29 C 0.000001 0.000514 0.003859 0.379758 -0.032943 0.000000 30 C -0.000180 0.004460 0.000535 -0.028618 0.377108 -0.000000 31 C 0.000000 -0.000205 -0.005263 -0.005454 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000098 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000073 0.000511 37 H 0.462926 0.002442 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002442 0.547605 -0.004232 0.000015 -0.000132 0.000000 39 H -0.000002 -0.004232 0.520008 -0.000131 0.000014 0.000000 40 H 0.000000 0.000015 -0.000131 0.517933 -0.003939 0.000000 41 H -0.000009 -0.000132 0.000014 -0.003939 0.512104 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486600 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017627 43 1 S 0.000955 2 F -0.000000 3 F 0.000139 4 O -0.001605 5 H -0.000300 6 N 0.000081 7 N 0.002700 8 N -0.036289 9 N -0.000020 10 N 0.000000 11 C -0.000249 12 C -0.000618 13 C 0.383794 14 C -0.040904 15 C 0.006085 16 C 0.000040 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000015 21 C -0.001779 22 C 0.001036 23 C -0.000001 24 C -0.000001 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 0.000005 33 H 0.001059 34 H -0.000010 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017627 43 H 0.520178 Mulliken charges: 1 1 S 0.376560 2 F -0.294725 3 F -0.304696 4 O -0.561345 5 H 0.345357 6 N -0.494971 7 N -0.271642 8 N -0.299198 9 N -0.496495 10 N -0.501547 11 C 0.194032 12 C 0.278875 13 C -0.072577 14 C 0.148157 15 C -0.017001 16 C -0.223381 17 C 0.356666 18 C -0.217259 19 C -0.123106 20 C 0.328689 21 C -0.094584 22 C 0.047849 23 C -0.370950 24 C 0.287479 25 C 0.054918 26 C -0.150593 27 C -0.113585 28 C 0.053276 29 C -0.108128 30 C -0.132454 31 C 0.274916 32 H 0.158561 33 H 0.175984 34 H 0.152212 35 H 0.158822 36 H 0.208516 37 H 0.205442 38 H 0.147658 39 H 0.169742 40 H 0.171439 41 H 0.173132 42 H 0.196700 43 H 0.183251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.376560 2 F -0.294725 3 F -0.304696 4 O -0.215988 6 N -0.494971 7 N -0.271642 8 N -0.299198 9 N -0.496495 10 N -0.501547 11 C 0.352593 12 C 0.454859 13 C 0.307374 14 C 0.148157 15 C -0.017001 16 C -0.071169 17 C 0.356666 18 C -0.058437 19 C -0.123106 20 C 0.328689 21 C 0.113933 22 C 0.047849 23 C -0.165507 24 C 0.287479 25 C 0.054918 26 C -0.002935 27 C 0.056158 28 C 0.053276 29 C 0.063311 30 C 0.040679 31 C 0.274916 Electronic spatial extent (au): = 101903.8635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0229 Y= -6.6109 Z= 3.2570 Tot= 7.3697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8903 YY= -271.7779 ZZ= -209.0482 XY= -9.4315 XZ= 29.4168 YZ= -42.9774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.0152 YY= -50.8725 ZZ= 11.8573 XY= -9.4315 XZ= 29.4168 YZ= -42.9774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1140.0504 YYY= -5101.2908 ZZZ= -5278.5660 XYY= -521.7776 XXY= -1393.2052 XXZ= -1174.0509 XZZ= -21.1483 YZZ= -2366.9817 YYZ= -1970.8927 XYZ= 140.9549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7418.8290 YYYY= -74591.0835 ZZZZ= -109250.1013 XXXY= -8337.7719 XXXZ= -5518.1817 YYYX= -10050.8561 YYYZ= -36447.5266 ZZZX= -1691.4362 ZZZY= -51016.0344 XXYY= -12309.5605 XXZZ= -12656.6387 YYZZ= -35187.2685 XXYZ= -9139.6662 YYXZ= -1322.0898 ZZXY= -604.9412 N-N= 2.816670986318D+03 E-N=-9.738811009505D+03 KE= 1.741041312134D+03 I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Apr 4 03:42:26 2023. Job cpu time: 1 days 6 hours 30 minutes 33.5 seconds. Elapsed time: 0 days 7 hours 41 minutes 26.2 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1